Merge branch 'TREX-CoE:master' into master

.github/workflows/actions.yml

@@ -121,7 +121,7 @@ jobs:
       - name: install dependencies
         run: |
           brew install emacs
-          brew install hdf5@1.12
+          brew install hdf5
           brew install automake
           brew --prefix hdf5
 

CITATION.cff

@@ -0,0 +1,28 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+authors:
+- family-names: "Scemama"
+  given-names: "Anthony"
+  orcid: "https://orcid.org/0000-0003-4955-7136"
+- family-names: "Posenitskiy"
+  given-names: "Evgeny"
+  orcid: "https://orcid.org/0000-0002-1623-0594"
+title: "TREX I/O library "
+version: 2.3.1
+date-released: 2023-04-26
+url: "https://github.com/TREX-CoE/trexio"
+preferred-citation:
+  type: article
+  authors:
+  - family-names: "Posenitskiy"
+    given-names: "Evgeny"
+  - family-names: "et al."
+    given-names: ""
+  doi: "10.1063/5.0148161"
+  journal: "The Journal of Chemical Physics"
+  month: 5
+  start: 174801 # First page number
+  title: "TREXIO: A file format and library for quantum chemistry"
+  issue: 17
+  volume: 158
+  year: 2023

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
 
 # Initialize the CMake project.
 project(Trexio
-	VERSION 2.3.1
+	VERSION 2.4.0
 	DESCRIPTION "TREX I/O library"
 	LANGUAGES C Fortran
 	)

ChangeLog

@@ -1,6 +1,12 @@
 CHANGES
 =======
 
+2.4
+---
+
+- Added state/energy
+- Made state/id an index instead of an int
+
 2.3
 ---
 

Makefile.am

@@ -77,9 +77,11 @@ endif
 ORG_FILES = \
   src/templates_front/templator_front.org \
   src/templates_text/templator_text.org \
-  src/templates_hdf5/templator_hdf5.org \
   trex.org
 
+if HAVE_HDF5
+ORG_FILES += src/templates_hdf5/templator_hdf5.org
+endif
 
 src_libtrexio_la_SOURCES = $(trexio_h) $(SOURCES)
 
@@ -160,11 +162,13 @@ EXTRA_DIST += $(trexio_scm)
 
 HTML_TANGLED = docs/index.html            \
                docs/examples.html         \
-               docs/templator_hdf5.html   \
                docs/trex.html             \
                docs/README.html           \
                docs/templator_front.html  \
                docs/templator_text.html
+if HAVE_HDF5
+HTML_TANGLED += docs/templator_hdf5.html
+endif
 
 htmldir = $(docdir)
 # This $(htmlizer) file and the corresponding target rule allow to avoid circular dependency,

README.md

@@ -208,9 +208,34 @@ For example, the tutorial covering TREXIO basics using benzene molecule as an ex
 [Documentation generated from TREXIO org-mode files.](https://trex-coe.github.io/trexio/)
 
 
+## Citation
+
+The journal article reference describing TREXIO can be cited as follows:
+
+```
+@article{10.1063/5.0148161,
+    author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Michał and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josué and Filippi, Claudia and Nakano, Kosuke and Kohulák, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and Ríos, Pablo López and Alavi, Ali and Scemama, Anthony},
+    title = "{TREXIO: A file format and library for quantum chemistry}",
+    journal = {The Journal of Chemical Physics},
+    volume = {158},
+    number = {17},
+    year = {2023},
+    month = {05},
+    issn = {0021-9606},
+    doi = {10.1063/5.0148161},
+    url = {https://doi.org/10.1063/5.0148161},
+    note = {174801},
+    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801\_1\_5.0148161.pdf},
+}
+```
+
+Journal paper: [![doi](https://img.shields.io/badge/doi-10.1063/5.0148161-5077AB.svg)](https://doi.org/10.1063/5.0148161)
+
+ArXiv paper: [![arXiv](https://img.shields.io/badge/arXiv-2302.14793-b31b1b.svg)](https://arxiv.org/abs/2302.14793)
+
 ### Miscellaneous
 
-Note: The code should be compliant with the C99
+The code should be compliant with the C99
 [CERT C coding standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf).
 This can be checked with the `cppcheck` tool.
 

configure.ac

@@ -2,7 +2,7 @@
 # Process this file with autoconf to produce a configure script.
 
 AC_PREREQ([2.69])
-AC_INIT([trexio],[2.3.1],[https://github.com/TREX-CoE/trexio/issues])
+AC_INIT([trexio],[2.4.0],[https://github.com/TREX-CoE/trexio/issues])
 
 AC_CONFIG_SRCDIR([Makefile.in])
 AC_CONFIG_HEADERS([include/config.h])
@@ -130,8 +130,7 @@ AC_ARG_WITH([hdf5],
   AS_HELP_STRING([--with-hdf5=PATH], [Path to HDF5 library and headers]), [
   with_hdf5="$withval"], [with_hdf5="yes"])
 
-AS_IF([test "x$with_hdf5" == "xno"], [
+AS_IF([test "x$with_hdf5" == "xno"], [], 
-           AC_DEFINE([HAVE_HDF5], 0, [Define to 1 if HDF5 is available]) ],
       [test "x$with_hdf5" != "xyes"], [
            HDF5_LIBS="-lhdf5"
            HDF5_PATH="$with_hdf5"

python/pytrexio/_version.py

@@ -1 +1 @@
-__version__ = "1.3.2"
+__version__ = "2.4.0"

src/templates_front/templator_front.org

@@ -742,7 +742,6 @@ typedef struct trexio_s trexio_t;
 
    #+begin_src c :tangle prefix_s_front.h
 struct trexio_s {
-  char              file_name[TREXIO_MAX_FILENAME_LENGTH];
   pthread_mutex_t   thread_lock;
   back_end_t        back_end;
   char              mode;
@@ -752,6 +751,7 @@ struct trexio_s {
   int16_t           version_minor;
   int16_t           version_patch;
   char              version[16];
+  char              file_name[TREXIO_MAX_FILENAME_LENGTH];
 };
    #+end_src
 
@@ -1734,6 +1734,12 @@ def _cp(source: str, destination: str):
     and write it as ~state_id~ attribute.
  ~trexio_get_state~ returns current state of the ~trexio_t~ file handle.
 
+    **Warning:** The ~trexio_set_state~ and ~trexio_get_state~ functions still
+    use the old convention where the ground state was state ~0~. From version 2.4.0,
+    the ~state_id~ variable has changed to ~index~ type, so using the more recent
+ ~trexio_write_state_id~ and ~trexio_read_state_id~ will give different results
+    in Fortran.
+
     input parameters:
  ~file~  -- TREXIO file handle.
  ~state~ -- ~int32_t~ ID of a state (0 for ground state).
@@ -2134,24 +2140,35 @@ trexio_read_$group_num$_64 (trexio_t* const file, $group_num_dtype_double$* cons
   if (num  == NULL) return TREXIO_INVALID_ARG_2;
   if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING;
 
+  trexio_exit_code rc = TREXIO_GROUP_READ_ERROR;
+    
   switch (file->back_end) {
 
   case TREXIO_TEXT:
-    return trexio_text_read_$group_num$(file, num);
+    rc = trexio_text_read_$group_num$(file, num);
+    break;
 
   case TREXIO_HDF5:
 #ifdef HAVE_HDF5
-    return trexio_hdf5_read_$group_num$(file, num);
+    rc = trexio_hdf5_read_$group_num$(file, num);
 #else
-    return TREXIO_BACK_END_MISSING;
+    rc = TREXIO_BACK_END_MISSING;
 #endif
+    break;
 /*
   case TREXIO_JSON:
-    return trexio_json_read_$group_num$(file, num);
+    rc = trexio_json_read_$group_num$(file, num);
+    break;
 ,*/
   }
 
-  return TREXIO_FAILURE;
+  if (rc != TREXIO_SUCCESS) return rc;
+
+ /* Handle index type */
+  if ($is_index$) {
+    ,*num += ($group_num_dtype_double$) 1;
+  }
+  return rc;
 }
      #+end_src
 
@@ -2163,20 +2180,26 @@ trexio_write_$group_num$_64 (trexio_t* const file, const $group_num_dtype_double
   //if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
   if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
 
+ /* Handle index type */
+  $group_num_dtype_double$ num_write = num;
+  if ($is_index$) {
+    num_write -= ($group_num_dtype_double$) 1;
+  }
+
   switch (file->back_end) {
 
   case TREXIO_TEXT:
-    return trexio_text_write_$group_num$(file, num);
+    return trexio_text_write_$group_num$(file, num_write);
 
   case TREXIO_HDF5:
 #ifdef HAVE_HDF5
-    return trexio_hdf5_write_$group_num$(file, num);
+    return trexio_hdf5_write_$group_num$(file, num_write);
 #else
     return TREXIO_BACK_END_MISSING;
 #endif
 /*
   case TREXIO_JSON:
-    return trexio_json_write_$group_num$(file, num);
+    return trexio_json_write_$group_num$(file, num_write);
 ,*/
   }
 
@@ -2221,6 +2244,12 @@ trexio_read_$group_num$_32 (trexio_t* const file, $group_num_dtype_single$* cons
   if (rc != TREXIO_SUCCESS) return rc;
 
   ,*num = ($group_num_dtype_single$) num_64;
+
+ /* Handle index type */
+  if ($is_index$) {
+    ,*num += ($group_num_dtype_single$) 1;
+  }
+
   return TREXIO_SUCCESS;
 }
      #+end_src
@@ -2234,20 +2263,26 @@ trexio_write_$group_num$_32 (trexio_t* const file, const $group_num_dtype_single
   //if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
   if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
 
+ /* Handle index type */
+  $group_num_dtype_single$ num_write = num;
+  if ($is_index$) {
+    num_write -= ($group_num_dtype_single$) 1;
+  }
+
   switch (file->back_end) {
 
   case TREXIO_TEXT:
-    return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num);
+    return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num_write);
 
   case TREXIO_HDF5:
 #ifdef HAVE_HDF5
-    return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num);
+    return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num_write);
 #else
     return TREXIO_BACK_END_MISSING;
 #endif
 /*
   case TREXIO_JSON:
-    return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num);
+    return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num_write);
     break;
 ,*/
   }

src/templates_hdf5/templator_hdf5.org

@@ -497,7 +497,8 @@ trexio_hdf5_write_$group_dset$ (trexio_t* const file,
   trexio_hdf5_t* f = (trexio_hdf5_t*) file;
 
   hid_t index_dtype;
-  void* index_p = NULL;
+  const void* index_p = NULL;
+  void* index_p_non_const = NULL;
   uint64_t size_ranked = (uint64_t) size * $group_dset_rank$;
  /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */
   if (size_max < UINT8_MAX) {
@@ -507,6 +508,7 @@ trexio_hdf5_write_$group_dset$ (trexio_t* const file,
       index[i] = (uint8_t) index_sparse[i];
     }
     index_p = index;
+    index_p_non_const = index;
     index_dtype = H5T_NATIVE_UINT8;
   } else if (size_max < UINT16_MAX) {
     uint16_t* index = CALLOC(size_ranked, uint16_t);
@@ -515,9 +517,10 @@ trexio_hdf5_write_$group_dset$ (trexio_t* const file,
       index[i] = (uint16_t) index_sparse[i];
     }
     index_p = index;
+    index_p_non_const = index;
     index_dtype = H5T_NATIVE_UINT16;
   } else {
-    index_p = (int32_t*) index_sparse;
+    index_p = index_sparse;
     index_dtype = H5T_NATIVE_INT32;
   }
 
@@ -541,7 +544,7 @@ trexio_hdf5_write_$group_dset$ (trexio_t* const file,
 
  /* Create chunked dataset with index_dtype datatype and write indices into it */
     rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_index_name, index_dtype, chunk_i_dims, index_p);
-    if (index_p != index_sparse) FREE(index_p);
+    if (index_p != index_sparse) FREE(index_p_non_const);
     if (rc_write != TREXIO_SUCCESS) return rc_write;
 
  /* Create chunked dataset with value_dtype datatype and write values into it */
@@ -555,7 +558,7 @@ trexio_hdf5_write_$group_dset$ (trexio_t* const file,
 
  /* Create chunked dataset with index_dtype datatype and write indices into it */
     rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p);
-    if (index_p != index_sparse) FREE(index_p);
+    if (index_p != index_sparse) FREE(index_p_non_const);
     if (rc_write != TREXIO_SUCCESS) return rc_write;
 
  /* Create chunked dataset with value_dtype datatype and write values into it */
@@ -694,7 +697,7 @@ trexio_exit_code trexio_hdf5_read_$group_dset$(trexio_t* const file,
   if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
   if (dset == NULL) return TREXIO_INVALID_ARG_6;
 
-  const char dset_name[256] = "$group_dset$";
+  const char* dset_name = "$group_dset$";
 
   const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
 
@@ -718,7 +721,7 @@ trexio_exit_code trexio_hdf5_write_$group_dset$(trexio_t* const file,
   if (file == NULL) return TREXIO_INVALID_ARG_1;
   if (dset == NULL) return TREXIO_INVALID_ARG_5;
 
-  const char dset_name[256] = "$group_dset$";
+  const char* dset_name = "$group_dset$";
 
   trexio_hdf5_t* f = (trexio_hdf5_t*) file;
 
@@ -756,7 +759,7 @@ trexio_hdf5_read_$group_dset$_size (trexio_t* const file, int64_t* const size_ma
   if (file == NULL) return TREXIO_INVALID_ARG_1;
   if (size_max == NULL) return TREXIO_INVALID_ARG_2;
 
-  const char dset_name[256] = "$group_dset$";
+  const char* dset_name = "$group_dset$";
 
   const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
 
@@ -792,7 +795,7 @@ trexio_exit_code trexio_hdf5_has_$group_dset$(trexio_t* const file)
   trexio_hdf5_t* f = (trexio_hdf5_t*) file;
   if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;
 
-  const char dset_name[256] = "$group_dset$";
+  const char* dset_name = "$group_dset$";
 
   htri_t exists = H5Lexists(f->$group$_group, dset_name, H5P_DEFAULT);
   if (exists > 0) {
@@ -1465,8 +1468,6 @@ trexio_hdf5_open_read_dset_sparse (const hid_t group_id,
       uint16_t* index = CALLOC(size_ranked, uint16_t);
       if (index == NULL) return TREXIO_ALLOCATION_FAILED;
       index_p = index;
-    } else {
-      index_p = data_sparse;
     }
   }
 
@@ -1474,7 +1475,7 @@ trexio_hdf5_open_read_dset_sparse (const hid_t group_id,
   if (status < 0) {
     H5Sclose(fspace_id);
     H5Dclose(dset_id);
-    if (index_p != data_sparse) FREE(index_p);
+    if (index_p != NULL) FREE(index_p);
     return TREXIO_INVALID_ID;
   }
 
@@ -1482,15 +1483,22 @@ trexio_hdf5_open_read_dset_sparse (const hid_t group_id,
   if (memspace_id < 0) {
     H5Sclose(fspace_id);
     H5Dclose(dset_id);
-    if (index_p != data_sparse) FREE(index_p);
+    if (index_p != NULL) FREE(index_p);
     return TREXIO_INVALID_ID;
   }
 
   if (is_index == 1) {
-    status = H5Dread(dset_id,
+    if (index_p != NULL) {
-                     dtype,
+      status = H5Dread(dset_id,
-                     memspace_id, fspace_id, H5P_DEFAULT,
+                       dtype,
-                     index_p);
+                       memspace_id, fspace_id, H5P_DEFAULT,
+                       index_p);
+    } else {
+      status = H5Dread(dset_id,
+                       dtype,
+                       memspace_id, fspace_id, H5P_DEFAULT,
+                       data_sparse);
+    }
   } else {
     status = H5Dread(dset_id,
                      dtype,
@@ -1502,7 +1510,7 @@ trexio_hdf5_open_read_dset_sparse (const hid_t group_id,
   H5Sclose(memspace_id);
   H5Dclose(dset_id);
   if (status < 0) {
-    if (index_p != data_sparse) FREE(index_p);
+    if (index_p != NULL) FREE(index_p);
     return TREXIO_FAILURE;
   }
 

tests/delete_group.c

@@ -0,0 +1,85 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+static int test_write_delete_group (const char* file_name, const back_end_t backend) {
+
+/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  double coord[36] = {
+  0.00000000 ,  1.39250319 ,  0.00000000 ,
+ -1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -1.20594314 , -0.69625160 ,  0.00000000 ,
+  0.00000000 , -1.39250319 ,  0.00000000 ,
+  1.20594314 , -0.69625160 ,  0.00000000 ,
+  1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -2.14171677 ,  1.23652075 ,  0.00000000 ,
+ -2.14171677 , -1.23652075 ,  0.00000000 ,
+  0.00000000 , -2.47304151 ,  0.00000000 ,
+  2.14171677 , -1.23652075 ,  0.00000000 ,
+  2.14171677 ,  1.23652075 ,  0.00000000 ,
+  0.00000000 ,  2.47304151 ,  0.00000000 ,
+  };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  // write numerical dataset in a file
+  rc = trexio_write_nucleus_coord(file, coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  // write numerical attribute ao_cartesian as 0
+  rc = trexio_write_ao_cartesian(file, 0);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // open file in 'unsafe' mode
+  file = trexio_open(file_name, 'u', backend, &rc);
+  assert (file != NULL);
+
+  // delete a previously written group
+  rc = trexio_delete_nucleus(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_delete_group (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/delete_group_hdf5.c

@@ -1,89 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "delete_group"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "delete_group.c"
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_del.h5"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE
-
-static int test_write_delete_group (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical dataset in a file
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical attribute ao_cartesian as 0
-  rc = trexio_write_ao_cartesian(file, 0);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // open file in 'unsafe' mode
-  file = trexio_open(file_name, 'u', backend, &rc);
-  assert (file != NULL);
-
-  // delete a previously written group
-  rc = trexio_delete_nucleus(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_delete_group (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/delete_group_text.c

@@ -1,89 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "delete_group"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "delete_group.c"
-
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_del.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_delete_group (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical dataset in a file
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical attribute ao_cartesian as 0
-  rc = trexio_write_ao_cartesian(file, 0);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // open file in 'unsafe' mode
-  file = trexio_open(file_name, 'u', backend, &rc);
-  assert (file != NULL);
-
-  // delete a previously written group
-  rc = trexio_delete_nucleus(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_delete_group (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_determinant.c

@@ -0,0 +1,322 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <stdint.h>
+
+#define SIZE          100
+#define N_CHUNKS      5
+#define STATE_TEST    2
+
+static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset, const int mo_num) {
+
+/* Try to write an array of sparse data into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // parameters to be written
+  int64_t* det_list;
+  double*  det_coef;
+
+  // write mo_num which will be used to determine the optimal size of int indices
+  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
+    rc = trexio_write_mo_num(file, mo_num);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
+  // get the number of int64 bit fields per determinant
+  int int_num;
+  rc = trexio_get_int64_num(file, &int_num);
+  assert(rc == TREXIO_SUCCESS);
+  assert(int_num == (mo_num-1)/64 + 1);
+
+  // allocate memory and fill with values to be written
+  det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
+  det_coef = (double*) calloc(SIZE, sizeof(double));
+
+  int64_t size_list = TREXIO_NORB_PER_INT * int_num;
+  const int32_t orb_list_up[4] = {0,1,2,3};
+  const int32_t orb_list_dn[3] = {0,1,2};
+
+
+  for(int i=0; i<SIZE; i++){
+    rc = trexio_to_bitfield_list (orb_list_up, 4, &(det_list[2*int_num*i]), int_num);
+    rc = trexio_to_bitfield_list (orb_list_dn, 3, &(det_list[2*int_num*i+int_num]), int_num);
+    det_coef[i]     = 3.14 + (double) i;
+  }
+
+  // write dataset chunks of sparse data in the file (including FAKE statements)
+  uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
+  uint64_t offset_f = 0UL;
+  uint64_t offset_d = 0UL;
+  if (offset != 0L) offset_f += offset;
+
+  // write the state_id of a given file: 0 is ground state
+  if (trexio_has_state_id(file) == TREXIO_HAS_NOT) {
+    rc = trexio_write_state_id(file, STATE_TEST);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
+  // write n_chunks times using write_sparse
+  for(int i=0; i<N_CHUNKS; ++i){
+
+    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[2*int_num*offset_d]);
+    assert(rc == TREXIO_SUCCESS);
+
+    rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
+    assert(rc == TREXIO_SUCCESS);
+
+    offset_d += chunk_size;
+    offset_f += chunk_size;
+  }
+
+  // manually check the consistency of the determinant_num and coefficient_size after writing
+  int64_t coeff_size = 0L;
+  int64_t determinant_num = 0L;
+
+  rc = trexio_read_determinant_num_64(file, &determinant_num);
+  assert(rc == TREXIO_SUCCESS);
+
+  rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
+  assert(rc == TREXIO_SUCCESS);
+  assert(determinant_num == coeff_size);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // free the allocated memeory
+  free(det_list);
+  free(det_coef);
+  printf("write determinants OK\n");
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_has_determinant(const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // now check that previously written determinant_list exists
+  rc = trexio_has_determinant_list(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  rc = trexio_has_state_id(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // now check that previously written determinant_coefficient exists
+  rc = trexio_has_determinant_coefficient(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+  printf("has_determinant OK\n");
+
+  return 0;
+}
+
+static int test_read_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
+
+/* Try to read one chunk of dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // compute how many integer bit fields is needed per determinant (for a given spin)
+  int64_t mo_num;
+  rc = trexio_read_mo_num_64(file, &mo_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  int int_num;
+  rc = trexio_get_int64_num(file, &int_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (int_num == (mo_num - 1)/64 + 1);
+
+  // define arrays to read into
+  int64_t* det_list_read;
+  double*  det_coef_read;
+  double check_diff;
+  uint64_t size_r = 40L;
+
+  det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
+  det_coef_read = (double*)  calloc(size_r,sizeof(double));
+
+  // specify the read parameters, here:
+  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
+  int64_t chunk_read = 10L;
+  int64_t offset_file_read = 40L;
+  int offset_data_read = 5;
+  int64_t read_size_check;
+  read_size_check = chunk_read;
+
+  if (offset != 0L) offset_file_read += offset;
+
+  // read one chunk using the aforementioned parameters
+  printf("int_num: %d\n", int_num);
+  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
+  assert(rc == TREXIO_SUCCESS);
+  assert(chunk_read == read_size_check);
+  assert(det_list_read[2*int_num*offset_data_read] == 15);
+  assert(det_list_read[2*int_num*offset_data_read+int_num] == 7);
+
+  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
+  assert(rc == TREXIO_SUCCESS);
+  assert(chunk_read == read_size_check);
+
+  check_diff = det_coef_read[0] - 0.;
+  assert(check_diff*check_diff < 1e-14);
+
+  check_diff = det_coef_read[offset_data_read] - (3.14 + (double) (offset_file_read-offset));
+  //printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
+  assert(check_diff*check_diff < 1e-14);
+
+  int32_t state_id = 666;
+  rc = trexio_read_state_id(file, &state_id);
+  assert(rc == TREXIO_SUCCESS);
+  assert(state_id == STATE_TEST);
+
+  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
+  offset_file_read = 97L;
+  offset_data_read = 1;
+  int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
+
+  if (offset != 0L) offset_file_read += offset;
+
+  chunk_read = read_size_check;
+  // read one chunk that will reach EOF and return TREXIO_END code
+  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
+  /*
+  printf("%s\n", trexio_string_of_error(rc));
+  for (int i=0; i<size_r; i++) {
+    printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
+  }
+  */
+  assert(rc == TREXIO_END);
+  assert(chunk_read == eof_read_size_check);
+
+  chunk_read = read_size_check;
+  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
+  /*
+  printf("%s\n", trexio_string_of_error(rc));
+  for (int i=0; i<size_r; i++) {
+    printf("%lf\n", det_coef_read[i]);
+  }
+  */
+  assert(rc == TREXIO_END);
+  assert(chunk_read == eof_read_size_check);
+
+  check_diff= det_coef_read[size_r-1] - 0.;
+  //printf("%lf %lf\n", check_diff, det_coef_read[size_r-1]);
+  assert(check_diff*check_diff < 1e-14);
+
+  // check the value of determinant_num
+  int32_t det_num = 0;
+  int32_t size_check = SIZE;
+  if (offset != 0L) size_check += offset;
+
+  rc = trexio_read_determinant_num(file, &det_num);
+  assert(rc == TREXIO_SUCCESS);
+  assert(det_num == size_check);
+
+  // check conversion of determinants into orbital lists
+  int64_t  size_list = TREXIO_NORB_PER_INT * int_num;
+  int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
+  int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
+  int32_t  occ_num_up, occ_num_dn;
+
+  rc = trexio_read_determinant_list(file, 0L, &chunk_read, &det_list_read[0L]);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[0], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
+  assert (rc == TREXIO_SUCCESS);
+  assert (occ_num_up == 4);
+  assert (occ_num_dn == 3);
+  // DEBUG printing
+  for (int i=0; i<occ_num_up; i++) {
+     assert(orb_list_up[i] == i);
+  }
+  for (int i=0; i<occ_num_dn; i++) {
+     assert(orb_list_dn[i] == i);
+  }
+
+  // check conversion of one orbital list into the bitfield determinant representation
+  int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
+
+  rc = trexio_to_bitfield_list (orb_list_up, occ_num_up, det_list_check, int_num);
+  assert (rc == TREXIO_SUCCESS);
+  for (int i=0; i<int_num; i++) {
+    assert (det_list_check[i] == det_list_read[2*int_num*5+i]);
+  }
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // free the memory
+  free(det_list_read);
+  free(det_coef_read);
+  free(det_list_check);
+  free(orb_list_up);
+  free(orb_list_dn);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(){
+
+/*============== Test launcher ================*/
+
+  int mo_nums[5] = {10, 20, 40, 100, 300};
+  for (int i=0 ; i<5 ; ++i) {
+    int rc = system(RM_COMMAND);
+    assert (rc == 0);
+
+  // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
+    printf("mo_num = %d\n", mo_nums[i]);
+    test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0L, mo_nums[i]);
+    test_has_determinant   (TREXIO_FILE, TEST_BACKEND);
+    test_read_determinant  (TREXIO_FILE, TEST_BACKEND, 0L);
+
+    // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
+    test_write_determinant (TREXIO_FILE, TEST_BACKEND, (int64_t) SIZE, mo_nums[i]);
+    test_read_determinant  (TREXIO_FILE, TEST_BACKEND, (int64_t) SIZE);
+
+    rc = system(RM_COMMAND);
+    assert (rc == 0);
+  }
+
+  return 0;
+}

tests/io_determinant_hdf5.c

@@ -1,326 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_determinant"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_determinant.c"
-#include <stdint.h>
 
-#define TEST_BACKEND  TREXIO_HDF5
-#define TREXIO_FILE   "test_determinant.h5"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE
-#define SIZE          100
-#define N_CHUNKS      5
-#define STATE_TEST    2
-#define MO_NUM        150
-
-static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // parameters to be written
-  int64_t* det_list;
-  double*  det_coef;
-
-  int mo_num = MO_NUM;
-
-  // write mo_num which will be used to determine the optimal size of int indices
-  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_mo_num(file, mo_num);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // get the number of int64 bit fields per determinant
-  int int_num;
-  rc = trexio_get_int64_num(file, &int_num);
-  assert(rc == TREXIO_SUCCESS);
-  assert(int_num == (MO_NUM-1)/64 + 1);
-
-  // allocate memory and fill with values to be written
-  det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
-  det_coef = (double*) calloc(SIZE, sizeof(double));
-
-  for(int i=0; i<SIZE; i++){
-    det_list[6*i]   = 6*i;
-    det_list[6*i+1] = 6*i+1;
-    det_list[6*i+2] = 6*i+2;
-    det_list[6*i+3] = 6*i+3;
-    det_list[6*i+4] = 6*i+4;
-    det_list[6*i+5] = 6*i+5;
-    det_coef[i]     = 3.14 + (double) i;
-  }
-
-  // write dataset chunks of sparse data in the file (including FAKE statements)
-  uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
-  uint64_t offset_f = 0UL;
-  uint64_t offset_d = 0UL;
-  if (offset != 0L) offset_f += offset;
-
-  // write the state_id of a given file: 0 is ground state
-  if (trexio_has_state_id(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_state_id(file, STATE_TEST);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // write n_chunks times using write_sparse
-  for(int i=0; i<N_CHUNKS; ++i){
-
-    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[2*int_num*offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-
-    rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-
-    offset_d += chunk_size;
-    offset_f += chunk_size;
-  }
-
-  // manually check the consistency of the determinant_num and coefficient_size after writing
-  int64_t coeff_size = 0L;
-  int64_t determinant_num = 0L;
-
-  rc = trexio_read_determinant_num_64(file, &determinant_num);
-  assert(rc == TREXIO_SUCCESS);
-
-  rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
-  assert(rc == TREXIO_SUCCESS);
-  assert(determinant_num == coeff_size);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the allocated memeory
-  free(det_list);
-  free(det_coef);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_has_determinant(const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // now check that previously written determinant_list exists
-  rc = trexio_has_determinant_list(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  rc = trexio_has_state_id(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // now check that previously written determinant_coefficient exists
-  rc = trexio_has_determinant_coefficient(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // compute how many integer bit fields is needed per determinant (for a given spin)
-  int64_t mo_num;
-  rc = trexio_read_mo_num_64(file, &mo_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (mo_num == MO_NUM);
-
-  int int_num;
-  rc = trexio_get_int64_num(file, &int_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (int_num == (MO_NUM - 1)/64 + 1);
-
-  // define arrays to read into
-  int64_t* det_list_read;
-  double*  det_coef_read;
-  double check_diff;
-  uint64_t size_r = 40L;
-
-  det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
-  det_coef_read = (double*)  calloc(size_r,sizeof(double));
-
-  // specify the read parameters, here:
-  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
-  int64_t chunk_read = 10L;
-  int64_t offset_file_read = 40L;
-  int offset_data_read = 5;
-  int64_t read_size_check;
-  read_size_check = chunk_read;
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-  assert(det_list_read[0] == 0);
-  assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
-
-  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-
-  check_diff = det_coef_read[0] - 0.;
-  assert(check_diff*check_diff < 1e-14);
-
-  check_diff = det_coef_read[offset_data_read] - (3.14 + (double) (offset_file_read-offset));
-  //printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
-  assert(check_diff*check_diff < 1e-14);
-
-  int32_t state_id = 666;
-  rc = trexio_read_state_id(file, &state_id);
-  assert(rc == TREXIO_SUCCESS);
-  assert(state_id == STATE_TEST);
-
-  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
-  offset_file_read = 97L;
-  offset_data_read = 1;
-  int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
-
-  if (offset != 0L) offset_file_read += offset;
-
-  chunk_read = read_size_check;
-  // read one chunk that will reach EOF and return TREXIO_END code
-  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
-  /*
-  printf("%s\n", trexio_string_of_error(rc));
-  for (int i=0; i<size_r; i++) {
-    printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
-  }
-  */
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-  assert(det_list_read[2*int_num*size_r-1] == 0);
-  assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
-
-  chunk_read = read_size_check;
-  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
-  /*
-  printf("%s\n", trexio_string_of_error(rc));
-  for (int i=0; i<size_r; i++) {
-    printf("%lf\n", det_coef_read[i]);
-  }
-  */
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-
-  check_diff= det_coef_read[size_r-1] - 0.;
-  //printf("%lf %lf\n", check_diff, det_coef_read[size_r-1]);
-  assert(check_diff*check_diff < 1e-14);
-
-  // check the value of determinant_num
-  int32_t det_num = 0;
-  int32_t size_check = SIZE;
-  if (offset != 0L) size_check += offset;
-
-  rc = trexio_read_determinant_num(file, &det_num);
-  assert(rc == TREXIO_SUCCESS);
-  assert(det_num == size_check);
-
-  // check conversion of determinants into orbital lists
-  int64_t  size_list = TREXIO_NORB_PER_INT * int_num;
-  int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
-  int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
-  int32_t  occ_num_up, occ_num_dn;
-
-  rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[2*int_num*5], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
-  assert (rc == TREXIO_SUCCESS);
-  assert (occ_num_up == 14);
-  assert (occ_num_dn == 17);
-  /* // DEBUG printing
-  printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn);
-  for (int i=0; i<occ_num_up; i++) {
-     printf("%d ", orb_list_up[i]);
-  }
-  printf("| ");
-  for (int i=0; i<occ_num_dn; i++) {
-     printf("%d ", orb_list_dn[i]);
-  }
-  printf("\n");
-  */
-
-  // check conversion of one orbital list into the bitfield determinant representation
-  int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
-
-  rc = trexio_to_bitfield_list (orb_list_up, occ_num_up, det_list_check, int_num);
-  assert (rc == TREXIO_SUCCESS);
-  for (int i=0; i<int_num; i++) {
-    assert (det_list_check[i] == det_list_read[2*int_num*5+i]);
-  }
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the memory
-  free(det_list_read);
-  free(det_coef_read);
-  free(det_list_check);
-  free(orb_list_up);
-  free(orb_list_dn);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0);
-  test_has_determinant   (TREXIO_FILE, TEST_BACKEND);
-  test_read_determinant  (TREXIO_FILE, TEST_BACKEND, 0);
-
-  // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_determinant (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_determinant  (TREXIO_FILE, TEST_BACKEND, SIZE);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_determinant_text.c

@@ -1,326 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_determinant"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_determinant.c"
-#include <stdint.h>
 
-#define TEST_BACKEND  TREXIO_TEXT
-#define TREXIO_FILE   "test_determinant.dir"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-#define SIZE          100
-#define N_CHUNKS      5
-#define STATE_TEST    2
-#define MO_NUM        150
-
-static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // parameters to be written
-  int64_t* det_list;
-  double*  det_coef;
-
-  int mo_num = MO_NUM;
-
-  // write mo_num which will be used to determine the optimal size of int indices
-  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_mo_num(file, mo_num);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // get the number of int64 bit fields per determinant
-  int int_num;
-  rc = trexio_get_int64_num(file, &int_num);
-  assert(rc == TREXIO_SUCCESS);
-  assert(int_num == (MO_NUM-1)/64 + 1);
-
-  // allocate memory and fill with values to be written
-  det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
-  det_coef = (double*) calloc(SIZE, sizeof(double));
-
-  for(int i=0; i<SIZE; i++){
-    det_list[6*i]   = 6*i;
-    det_list[6*i+1] = 6*i+1;
-    det_list[6*i+2] = 6*i+2;
-    det_list[6*i+3] = 6*i+3;
-    det_list[6*i+4] = 6*i+4;
-    det_list[6*i+5] = 6*i+5;
-    det_coef[i]     = 3.14 + (double) i;
-  }
-
-  // write dataset chunks of sparse data in the file (including FAKE statements)
-  uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
-  uint64_t offset_f = 0UL;
-  uint64_t offset_d = 0UL;
-  if (offset != 0L) offset_f += offset;
-
-  // write the state_id of a given file: 0 is ground state
-  if (trexio_has_state_id(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_state_id(file, STATE_TEST);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // write n_chunks times using write_sparse
-  for(int i=0; i<N_CHUNKS; ++i){
-
-    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[2*int_num*offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-
-    rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-
-    offset_d += chunk_size;
-    offset_f += chunk_size;
-  }
-
-  // manually check the consistency of the determinant_num and coefficient_size after writing
-  int64_t coeff_size = 0L;
-  int64_t determinant_num = 0L;
-
-  rc = trexio_read_determinant_num_64(file, &determinant_num);
-  assert(rc == TREXIO_SUCCESS);
-
-  rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
-  assert(rc == TREXIO_SUCCESS);
-  assert(determinant_num == coeff_size);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the allocated memeory
-  free(det_list);
-  free(det_coef);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_has_determinant(const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // now check that previously written determinant_list exists
-  rc = trexio_has_determinant_list(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  rc = trexio_has_state_id(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // now check that previously written determinant_coefficient exists
-  rc = trexio_has_determinant_coefficient(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // compute how many integer bit fields is needed per determinant (for a given spin)
-  int64_t mo_num;
-  rc = trexio_read_mo_num_64(file, &mo_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (mo_num == MO_NUM);
-
-  int int_num;
-  rc = trexio_get_int64_num(file, &int_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (int_num == (MO_NUM - 1)/64 + 1);
-
-  // define arrays to read into
-  int64_t* det_list_read;
-  double*  det_coef_read;
-  double check_diff;
-  uint64_t size_r = 40L;
-
-  det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
-  det_coef_read = (double*)  calloc(size_r,sizeof(double));
-
-  // specify the read parameters, here:
-  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
-  int64_t chunk_read = 10L;
-  int64_t offset_file_read = 40L;
-  int offset_data_read = 5;
-  int64_t read_size_check;
-  read_size_check = chunk_read;
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-  assert(det_list_read[0] == 0);
-  assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
-
-  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-
-  check_diff = det_coef_read[0] - 0.;
-  assert(check_diff*check_diff < 1e-14);
-
-  check_diff = det_coef_read[offset_data_read] - (3.14 + (double) (offset_file_read-offset));
-  //printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
-  assert(check_diff*check_diff < 1e-14);
-
-  int32_t state_id = 666;
-  rc = trexio_read_state_id(file, &state_id);
-  assert(rc == TREXIO_SUCCESS);
-  assert(state_id == STATE_TEST);
-
-  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
-  offset_file_read = 97L;
-  offset_data_read = 1;
-  int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
-
-  if (offset != 0L) offset_file_read += offset;
-
-  chunk_read = read_size_check;
-  // read one chunk that will reach EOF and return TREXIO_END code
-  rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
-  /*
-  printf("%s\n", trexio_string_of_error(rc));
-  for (int i=0; i<size_r; i++) {
-    printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
-  }
-  */
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-  assert(det_list_read[2*int_num*size_r-1] == 0);
-  assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
-
-  chunk_read = read_size_check;
-  rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
-  /*
-  printf("%s\n", trexio_string_of_error(rc));
-  for (int i=0; i<size_r; i++) {
-    printf("%lf\n", det_coef_read[i]);
-  }
-  */
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-
-  check_diff= det_coef_read[size_r-1] - 0.;
-  //printf("%lf %lf\n", check_diff, det_coef_read[size_r-1]);
-  assert(check_diff*check_diff < 1e-14);
-
-  // check the value of determinant_num
-  int32_t det_num = 0;
-  int32_t size_check = SIZE;
-  if (offset != 0L) size_check += offset;
-
-  rc = trexio_read_determinant_num(file, &det_num);
-  assert(rc == TREXIO_SUCCESS);
-  assert(det_num == size_check);
-
-  // check conversion of determinants into orbital lists
-  int64_t  size_list = TREXIO_NORB_PER_INT * int_num;
-  int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
-  int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
-  int32_t  occ_num_up, occ_num_dn;
-
-  rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[2*int_num*5], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
-  assert (rc == TREXIO_SUCCESS);
-  assert (occ_num_up == 14);
-  assert (occ_num_dn == 17);
-  /* // DEBUG printing
-  printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn);
-  for (int i=0; i<occ_num_up; i++) {
-     printf("%d ", orb_list_up[i]);
-  }
-  printf("| ");
-  for (int i=0; i<occ_num_dn; i++) {
-     printf("%d ", orb_list_dn[i]);
-  }
-  printf("\n");
-  */
-
-  // check conversion of one orbital list into the bitfield determinant representation
-  int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
-
-  rc = trexio_to_bitfield_list (orb_list_up, occ_num_up, det_list_check, int_num);
-  assert (rc == TREXIO_SUCCESS);
-  for (int i=0; i<int_num; i++) {
-    assert (det_list_check[i] == det_list_read[2*int_num*5+i]);
-  }
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the memory
-  free(det_list_read);
-  free(det_coef_read);
-  free(det_list_check);
-  free(orb_list_up);
-  free(orb_list_dn);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0);
-  test_has_determinant   (TREXIO_FILE, TEST_BACKEND);
-  test_read_determinant  (TREXIO_FILE, TEST_BACKEND, 0);
-
-  // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_determinant (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_determinant  (TREXIO_FILE, TEST_BACKEND, SIZE);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_float.c

@@ -0,0 +1,142 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+static int test_write_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to write a dataset with numerical (floating point) values into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  double coord[36] = {
+  0.00000000 ,  1.39250319 ,  0.00000000 ,
+ -1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -1.20594314 , -0.69625160 ,  0.00000000 ,
+  0.00000000 , -1.39250319 ,  0.00000000 ,
+  1.20594314 , -0.69625160 ,  0.00000000 ,
+  1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -2.14171677 ,  1.23652075 ,  0.00000000 ,
+ -2.14171677 , -1.23652075 ,  0.00000000 ,
+  0.00000000 , -2.47304151 ,  0.00000000 ,
+  2.14171677 , -1.23652075 ,  0.00000000 ,
+  2.14171677 ,  1.23652075 ,  0.00000000 ,
+  0.00000000 ,  2.47304151 ,  0.00000000 ,
+  };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  // write numerical dataset in a file
+  rc = trexio_write_nucleus_coord(file, coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written dataset exists
+  rc = trexio_has_nucleus_coord(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that another dataset does not exist
+  rc = trexio_has_mo_coefficient(file);
+  assert (rc == TREXIO_HAS_NOT);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to read a dataset with numerical (floating point) values from the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  int num;
+  double* coord;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read numerical attribute from the file
+  rc = trexio_read_nucleus_num(file, &num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 12);
+
+  // read numerical (floating point) dataset from the file
+  coord = (double*) calloc(3*num, sizeof(double));
+  rc = trexio_read_nucleus_coord(file, coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  double x = coord[30] - 2.14171677;
+  assert( x*x < 1.e-14 );
+  free(coord);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_dset (TREXIO_FILE, TEST_BACKEND);
+  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
+  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/io_dset_float_hdf5.c

@@ -1,148 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_float"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_float.c"
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_dset_f.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with numerical (floating point) values into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-  
-  // write numerical dataset in a file
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_nucleus_coord(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another dataset does not exist
-  rc = trexio_has_mo_coefficient(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with numerical (floating point) values from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  double* coord;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical (floating point) dataset from the file
-  coord = (double*) calloc(3*num, sizeof(double));
-  rc = trexio_read_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-14 );
-  free(coord);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}
-
 

tests/io_dset_float_text.c

@@ -1,146 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_float"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_float.c"
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_dset_f.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with numerical (floating point) values into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical dataset in a file
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_nucleus_coord(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another dataset does not exist
-  rc = trexio_has_mo_coefficient(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with numerical (floating point) values from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  double* coord;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical (floating point) dataset from the file
-  coord = (double*) calloc(3*num, sizeof(double));
-  rc = trexio_read_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-14 );
-  free(coord);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_int.c

@@ -0,0 +1,147 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+static int test_write_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to write a dataset with numerical (int) values into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
+  int state_id = 2;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_basis_shell_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  // write numerical (integer) dataset in a file
+  rc = trexio_write_basis_nucleus_index(file, nucl_index);
+  assert (rc == TREXIO_SUCCESS);
+
+  // write index attribute in a file
+  rc = trexio_write_state_id(file, state_id);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the group exists
+  rc = trexio_has_basis(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_mo(file);
+  assert(rc==TREXIO_HAS_NOT);
+
+  // check that the previously written dataset exists
+  rc = trexio_has_basis_nucleus_index(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that another dataset does not exist
+  rc = trexio_has_mo_coefficient(file);
+  assert (rc == TREXIO_HAS_NOT);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to read a dataset with numericali (int) values from the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  int num = 0;
+  int* nucl_index = NULL;
+  int state_id = 0;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read numerical attribute from the file
+  rc = trexio_read_basis_shell_num(file, &num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 12);
+
+  // read index attribute from the file
+  rc = trexio_read_state_id(file, &state_id);
+  assert (rc == TREXIO_SUCCESS);
+  assert (state_id == 2);
+
+  // read numerical dataset from the file
+  nucl_index = (int*) calloc(num, sizeof(int));
+  rc = trexio_read_basis_nucleus_index(file, nucl_index);
+  assert (rc == TREXIO_SUCCESS);
+  assert (nucl_index[num-1] == num-1);
+
+  free(nucl_index);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_dset (TREXIO_FILE, TEST_BACKEND);
+  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
+  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/io_dset_int_hdf5.c

@@ -1,140 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_int"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_int.c"
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_dset_i.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with numerical (int) values into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_basis_shell_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical (integer) dataset in a file
-  rc = trexio_write_basis_nucleus_index(file, nucl_index);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the group exists
-  rc = trexio_has_basis(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // check that the group does not exist
-  rc = trexio_has_mo(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_basis_nucleus_index(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another dataset does not exist
-  rc = trexio_has_mo_coefficient(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with numericali (int) values from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  int* nucl_index;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_basis_shell_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical dataset from the file
-  nucl_index = (int*) calloc(num, sizeof(int));
-  rc = trexio_read_basis_nucleus_index(file, nucl_index);
-  assert (rc == TREXIO_SUCCESS);
-  assert (nucl_index[num-1] == num-1);
-
-  free(nucl_index);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_int_text.c

@@ -1,140 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_int"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_int.c"
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_dset_i.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with numerical (int) values into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_basis_shell_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write numerical (integer) dataset in a file
-  rc = trexio_write_basis_nucleus_index(file, nucl_index);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the group exists
-  rc = trexio_has_basis(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // check that the group does not exist
-  rc = trexio_has_mo(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_basis_nucleus_index(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another dataset does not exist
-  rc = trexio_has_mo_coefficient(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with numericali (int) values from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  int* nucl_index;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_basis_shell_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical dataset from the file
-  nucl_index = (int*) calloc(num, sizeof(int));
-  rc = trexio_read_basis_nucleus_index(file, nucl_index);
-  assert (rc == TREXIO_SUCCESS);
-  assert (nucl_index[num-1] == num-1);
-
-  free(nucl_index);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_sparse.c

@@ -0,0 +1,268 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <stdint.h>
+
+#define N_CHUNKS      4
+
+static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset, const int64_t mo_num) {
+
+/* Try to write an array of sparse data into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // parameters to be written
+  int32_t* index;
+  double* value;
+  int64_t size = mo_num/2;
+
+  index = calloc(4L*size, sizeof(int32_t));
+  value = calloc(size, sizeof(double));
+
+  for(int i=0; i<size; i++){
+    index[4*i]   = i;
+    index[4*i+1] = i+1;
+    index[4*i+2] = i+2;
+    index[4*i+3] = i+3;
+    value[i]     = 3.14 + (double) i;
+  }
+
+  // write mo_num which will be used to determine the optimal size of int indices
+  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
+    rc = trexio_write_mo_num(file, mo_num);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
+  // write dataset chunks of sparse data in the file (including FAKE statements)
+  uint64_t chunk_size = (uint64_t) size/N_CHUNKS;
+  chunk_size = chunk_size > 0 ? chunk_size : (uint64_t) size;
+  int n_chunks = size/chunk_size;
+  printf("chunk_size = %ld\n", chunk_size);
+  printf("n_chunks   = %d\n", n_chunks);
+
+  uint64_t offset_f = 0UL + offset;
+  uint64_t offset_d = 0UL;
+
+  // write n_chunks times using write_sparse
+  while(offset_d < size) {
+    if (offset_d+chunk_size > size) chunk_size = size-offset_d;
+  printf("chunk_size = %ld\n", chunk_size);
+    if (chunk_size == 0L) break;
+    rc = trexio_write_mo_2e_int_eri(file, offset_f, chunk_size, &index[4*offset_d], &value[offset_d]);
+    printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
+    assert(rc == TREXIO_SUCCESS);
+    offset_d += chunk_size;
+    offset_f += chunk_size;
+  }
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // free the allocated memeory
+  free(index);
+  free(value);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_has_dset_sparse (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that the group exists
+  rc = trexio_has_mo_2e_int(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_rdm(file);
+  assert(rc==TREXIO_HAS_NOT);
+
+  // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
+  rc = trexio_has_mo_2e_int_eri_lr(file);
+  assert(rc==TREXIO_HAS_NOT);
+
+  // check that previous call to has_sparse did not create a file/dset
+  rc = trexio_has_mo_2e_int_eri_lr(file);
+  assert(rc==TREXIO_HAS_NOT);
+
+  // now check that previously written mo_2e_int_eri exists
+  rc = trexio_has_mo_2e_int_eri(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_read_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) {
+
+/* Try to read one chunk of dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  int32_t mo_num = 0;
+  rc = trexio_read_mo_num(file, &mo_num);
+  assert(rc == TREXIO_SUCCESS);
+  printf("%5d: mo_num = %d\n", __LINE__, mo_num);
+  const int64_t size = mo_num/2;
+
+ // define arrays to read into
+  int32_t* index_read;
+  double* value_read;
+  uint64_t size_r = mo_num;
+
+  index_read = (int32_t*) calloc(4L*size_r,sizeof(int32_t));
+  value_read = (double*) calloc(size_r,sizeof(double));
+
+  // specify the read parameters, here:
+  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
+  int64_t chunk_read = size/3;
+  chunk_read = chunk_read < 2 ? 2 : chunk_read;
+  int64_t offset_file_read = 1;
+  int64_t read_size_check;
+  read_size_check = chunk_read;
+
+  if (offset != 0L) offset_file_read += offset;
+
+  // read one chunk using the aforementioned parameters
+  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[0], &value_read[0]);
+  printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
+/*
+  for (int i=0 ; i<chunk_read ; ++i) {
+    printf("%d %d | %ld %ld %ld\n", i, index_read[i], offset, offset_file_read, chunk_read);
+  }
+*/
+  //assert(rc == TREXIO_SUCCESS);
+  assert(chunk_read == read_size_check);
+  assert(index_read[0] == offset_file_read-offset);
+
+
+  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
+  int64_t size_max;
+  rc = trexio_read_mo_2e_int_eri_size(file, &size_max);
+  assert(rc == TREXIO_SUCCESS);
+  offset_file_read = size_max-chunk_read+1;
+  int64_t eof_read_size_check = size_max - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
+
+
+  // read one chunk that will reach EOF and return TREXIO_END code
+  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[0], &value_read[0]);
+  printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc));
+  assert(rc == TREXIO_END);
+  printf("%d %d  x\n", (int32_t) index_read[0], (int32_t) (4L*offset_file_read));
+  printf("%ld  %ld\n", chunk_read, eof_read_size_check);
+  assert(chunk_read == eof_read_size_check);
+  printf("%d %d\n", index_read[0] , (int32_t) (offset_file_read - offset));
+  assert(index_read[0] == (int32_t) offset_file_read - offset);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // free the memory
+  free(index_read);
+  free(value_read);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) {
+
+/* Try to read a size of the dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // define the variable to read into
+  int64_t size_written;
+
+  // read one chunk using the aforementioned parameters
+  rc = trexio_read_mo_2e_int_eri_size(file, &size_written);
+  assert(rc == TREXIO_SUCCESS);
+  printf("%5d: %ld %ld\n", __LINE__, size_written, size_check);
+  assert(size_written == size_check);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+int main(){
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  int32_t mo_num[8] = {6,12,30,62,252,510,1020,9000};
+
+  for (int i=0 ; i<8 ; ++i) {
+
+    printf("%5d: mo_num = %d\n", __LINE__, mo_num[i]);
+    const int64_t size = mo_num[i]/2;
+    // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
+    test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, 0, mo_num[i]);
+    test_has_dset_sparse      (TREXIO_FILE, TEST_BACKEND);
+    test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, 0);
+    test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, size);
+
+    // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
+    test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, size, mo_num[i]);
+    test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, size);
+    test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, 2*size);
+
+    rc = system(RM_COMMAND);
+    assert (rc == 0);
+
+  }
+
+  return 0;
+}

tests/io_dset_sparse_hdf5.c

@@ -1,238 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_sparse"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_sparse.c"
-#include <stdint.h>
-
-#define TEST_BACKEND  TREXIO_HDF5
-#define TREXIO_FILE   "test_dset_sparse.h5"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE
-#define SIZE          100
-#define N_CHUNKS      5
-
-static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // parameters to be written
-  int32_t* index;
-  double* value;
-
-  index = calloc(4L*SIZE, sizeof(int32_t));
-  value = calloc(SIZE, sizeof(double));
-
-  for(int i=0; i<SIZE; i++){
-    index[4*i]   = 4*i;
-    index[4*i+1] = 4*i+1;
-    index[4*i+2] = 4*i+2;
-    index[4*i+3] = 4*i+3;
-    value[i]     = 3.14 + (double) i;
-  }
-
-  // write mo_num which will be used to determine the optimal size of int indices
-  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_mo_num(file, 1000);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // write dataset chunks of sparse data in the file (including FAKE statements)
-  uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
-  uint64_t offset_f = 0UL;
-  uint64_t offset_d = 0UL;
-  if (offset != 0L) offset_f += offset;
-
-  // write n_chunks times using write_sparse
-  for(int i=0; i<N_CHUNKS; ++i){
-    rc = trexio_write_mo_2e_int_eri(file, offset_f, chunk_size, &index[4*offset_d], &value[offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-    offset_d += chunk_size;
-    offset_f += chunk_size;
-  }
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the allocated memeory
-  free(index);
-  free(value);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_has_dset_sparse (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the group exists
-  rc = trexio_has_mo_2e_int(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // check that the group does not exist
-  rc = trexio_has_rdm(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
-  rc = trexio_has_mo_2e_int_eri_lr(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // check that previous call to has_sparse did not create a file/dset
-  rc = trexio_has_mo_2e_int_eri_lr(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // now check that previously written mo_2e_int_eri exists
-  rc = trexio_has_mo_2e_int_eri(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
- // define arrays to read into
-  int32_t* index_read;
-  double* value_read;
-  uint64_t size_r = 40L;
-
-  index_read = (int32_t*) calloc(4L*size_r,sizeof(int32_t));
-  value_read = (double*) calloc(size_r,sizeof(double));
-
-  // specify the read parameters, here:
-  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
-  int64_t chunk_read = 10L;
-  int64_t offset_file_read = 40L;
-  int offset_data_read = 5;
-  int64_t read_size_check;
-  read_size_check = chunk_read;
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-  assert(index_read[0] == 0);
-  assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
-
-  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
-  offset_file_read = 97L;
-  offset_data_read = 1;
-  int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk that will reach EOF and return TREXIO_END code
-  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]);
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-  assert(index_read[4*size_r-1] == 0);
-  assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the memory
-  free(index_read);
-  free(value_read);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) {
-
-/* Try to read a size of the dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // define the variable to read into
-  int64_t size_written;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_mo_2e_int_eri_size(file, &size_written);
-  assert(rc == TREXIO_SUCCESS);
-  assert(size_written == size_check);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, 0);
-  test_has_dset_sparse      (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, 0);
-  test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE);
-
-  // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE*2);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_sparse_text.c

@@ -1,238 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_sparse"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_sparse.c"
-#include <stdint.h>
-
-#define TEST_BACKEND  TREXIO_TEXT
-#define TREXIO_FILE   "test_dset_sparse.dir"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-#define SIZE          100
-#define N_CHUNKS      5
-
-static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // parameters to be written
-  int32_t* index;
-  double* value;
-
-  index = calloc(4L*SIZE, sizeof(int32_t));
-  value = calloc(SIZE, sizeof(double));
-
-  for(int i=0; i<SIZE; i++){
-    index[4*i]   = 4*i;
-    index[4*i+1] = 4*i+1;
-    index[4*i+2] = 4*i+2;
-    index[4*i+3] = 4*i+3;
-    value[i]     = 3.14 + (double) i;
-  }
-
-  // write mo_num which will be used to determine the optimal size of int indices
-  if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_mo_num(file, 1000);
-    assert(rc == TREXIO_SUCCESS);
-  }
-
-  // write dataset chunks of sparse data in the file (including FAKE statements)
-  uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
-  uint64_t offset_f = 0UL;
-  uint64_t offset_d = 0UL;
-  if (offset != 0L) offset_f += offset;
-
-  // write n_chunks times using write_sparse
-  for(int i=0; i<N_CHUNKS; ++i){
-    rc = trexio_write_mo_2e_int_eri(file, offset_f, chunk_size, &index[4*offset_d], &value[offset_d]);
-    assert(rc == TREXIO_SUCCESS);
-    offset_d += chunk_size;
-    offset_f += chunk_size;
-  }
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the allocated memeory
-  free(index);
-  free(value);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_has_dset_sparse (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the group exists
-  rc = trexio_has_mo_2e_int(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // check that the group does not exist
-  rc = trexio_has_rdm(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
-  rc = trexio_has_mo_2e_int_eri_lr(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // check that previous call to has_sparse did not create a file/dset
-  rc = trexio_has_mo_2e_int_eri_lr(file);
-  assert(rc==TREXIO_HAS_NOT);
-
-  // now check that previously written mo_2e_int_eri exists
-  rc = trexio_has_mo_2e_int_eri(file);
-  assert(rc==TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
- // define arrays to read into
-  int32_t* index_read;
-  double* value_read;
-  uint64_t size_r = 40L;
-
-  index_read = (int32_t*) calloc(4L*size_r,sizeof(int32_t));
-  value_read = (double*) calloc(size_r,sizeof(double));
-
-  // specify the read parameters, here:
-  // 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
-  int64_t chunk_read = 10L;
-  int64_t offset_file_read = 40L;
-  int offset_data_read = 5;
-  int64_t read_size_check;
-  read_size_check = chunk_read;
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]);
-  assert(rc == TREXIO_SUCCESS);
-  assert(chunk_read == read_size_check);
-  assert(index_read[0] == 0);
-  assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
-
-  // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
-  offset_file_read = 97L;
-  offset_data_read = 1;
-  int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
-
-  if (offset != 0L) offset_file_read += offset;
-
-  // read one chunk that will reach EOF and return TREXIO_END code
-  rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]);
-  assert(rc == TREXIO_END);
-  assert(chunk_read == eof_read_size_check);
-  assert(index_read[4*size_r-1] == 0);
-  assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // free the memory
-  free(index_read);
-  free(value_read);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) {
-
-/* Try to read a size of the dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // define the variable to read into
-  int64_t size_written;
-
-  // read one chunk using the aforementioned parameters
-  rc = trexio_read_mo_2e_int_eri_size(file, &size_written);
-  assert(rc == TREXIO_SUCCESS);
-  assert(size_written == size_check);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, 0);
-  test_has_dset_sparse      (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, 0);
-  test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE);
-
-  // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
-  test_write_dset_sparse    (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_dset_sparse     (TREXIO_FILE, TEST_BACKEND, SIZE);
-  test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE*2);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_dset_str.c

@@ -0,0 +1,153 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+
+static int test_write_dset_str (const char* file_name, const back_end_t backend) {
+
+/* Try to write an array of strings into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  const char* labels[] = {"C"       ,
+                          "Na FAKE" ,
+                          "C"       ,
+                          "C"       ,
+                          "C"       ,
+                          "C"       ,
+                          "H"       ,
+                          "H"       ,
+                          "H"       ,
+                          "H"       ,
+                          "H"       ,
+                          "H FAKE"  };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+  
+  // write dataset of string in the file (including FAKE statements)
+  int max_str_len = 16;
+  rc = trexio_write_nucleus_label(file, labels, max_str_len);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_dset_str (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset of strings in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written dataset of strings exists
+  rc = trexio_has_nucleus_label(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that the dataset of strings does not exist
+  rc = trexio_has_mo_symmetry(file);
+  assert (rc == TREXIO_HAS_NOT);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_dset_str (const char* file_name, const back_end_t backend) {
+
+/* Try to read a dataset with strings from the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  int num;
+  char** labels;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read numerical attribute from the file
+  rc = trexio_read_nucleus_num(file, &num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 12);
+
+  // read the arrays of strings truncated to max_str_len=2 symbols
+  int max_str_len = 2;
+
+  labels = (char**) malloc(num*sizeof(char*));
+  for (int i=0; i<num; i++){
+    labels[i] = (char*) malloc((max_str_len+1)*sizeof(char));
+  }
+
+  rc = trexio_read_nucleus_label(file, labels, max_str_len);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp(labels[0], "C")  == 0);
+  assert (strcmp(labels[1], "Na") == 0);
+
+  for (int i=0; i<num; i++){
+    free(labels[i]);
+  }
+  free(labels);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_dset_str (TREXIO_FILE, TEST_BACKEND);
+  test_has_dset_str   (TREXIO_FILE, TEST_BACKEND);
+  test_read_dset_str  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}
+
+

tests/io_dset_str_hdf5.c

@@ -1,157 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_str"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_str.c"
-#include <string.h>
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_dset_s.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to write an array of strings into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  const char* labels[] = {"C"       ,
-                          "Na FAKE" ,
-                          "C"       ,
-                          "C"       ,
-                          "C"       ,
-                          "C"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H FAKE"  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-  
-  // write dataset of string in the file (including FAKE statements)
-  int max_str_len = 16;
-  rc = trexio_write_nucleus_label(file, labels, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of strings in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset of strings exists
-  rc = trexio_has_nucleus_label(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the dataset of strings does not exist
-  rc = trexio_has_mo_symmetry(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with strings from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  char** labels;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read the arrays of strings truncated to max_str_len=2 symbols
-  int max_str_len = 2;
-
-  labels = (char**) malloc(num*sizeof(char*));
-  for (int i=0; i<num; i++){
-    labels[i] = (char*) malloc((max_str_len+1)*sizeof(char));
-  }
-
-  rc = trexio_read_nucleus_label(file, labels, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(labels[0], "C")  == 0);
-  assert (strcmp(labels[1], "Na") == 0);
-
-  for (int i=0; i<num; i++){
-    free(labels[i]);
-  }
-  free(labels);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset_str (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset_str   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset_str  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}
-
 

tests/io_dset_str_text.c

@@ -1,155 +1,4 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_dset_str"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_dset_str.c"
-#include <string.h>
-
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_dset_s.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to write an array of strings into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  const char* labels[] = {"C"       ,
-                          "Na FAKE" ,
-                          "C"       ,
-                          "C"       ,
-                          "C"       ,
-                          "C"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H"       ,
-                          "H FAKE"  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  // write dataset of string in the file (including FAKE statements)
-  int max_str_len = 16;
-  rc = trexio_write_nucleus_label(file, labels, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset of strings in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset of strings exists
-  rc = trexio_has_nucleus_label(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the dataset of strings does not exist
-  rc = trexio_has_mo_symmetry(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset_str (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with strings from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  char **labels;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read the arrays of strings truncated to max_str_len=2 symbols
-  int max_str_len = 2;
-
-  labels = (char**) malloc(num*sizeof(char*));
-  for (int i=0; i<num; i++){
-    labels[i] = (char*) malloc((max_str_len+1)*sizeof(char));
-  }
-
-  rc = trexio_read_nucleus_label(file, labels, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(labels[0], "C")  == 0);
-  assert (strcmp(labels[1], "Na") == 0);
-
-  for (int i=0; i<num; i++){
-    free(labels[i]);
-  }
-  free(labels);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset_str (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset_str   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset_str  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_jastrow.c

@@ -0,0 +1,194 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <stdint.h>
+
+static int test_write_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to write an array of sparse data into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+#define nucleus_num  3
+#define ee_num 2
+#define en_num 3
+#define een_num 6
+
+  rc = trexio_write_nucleus_num(file, nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_type(file, "CHAMP", 6);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_ee_num(file, ee_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_en_num(file, en_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_jastrow_een_num(file, een_num);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee [2] = { 0.5, 2. };
+  rc = trexio_write_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en [3] = { 1., 2., 3. };
+  rc = trexio_write_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+
+  double een [6] = { 11., 12., 13., 14., 15., 16. };
+  rc = trexio_write_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+
+  int en_nucleus [3] = { 0, 1, 2 };
+  rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
+  rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+
+  double ee_scaling = 1.0;
+  rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_write_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+
+#undef nucleus_num
+#undef ee_num
+#undef en_num
+#undef een_num
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+static int test_read_jastrow (const char* file_name, const back_end_t backend) {
+
+/* Try to read one chunk of dataset of sparse data in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  int nucleus_num = 0;
+  rc = trexio_read_nucleus_num(file, &nucleus_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (nucleus_num == 3);
+
+  char type[16] = "";
+  rc = trexio_read_jastrow_type(file, type, 16);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp("CHAMP",type) == 0);
+
+  int ee_num = 0;
+  rc = trexio_read_jastrow_ee_num(file, &ee_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_num == 2);
+
+  int en_num = 0;
+  rc = trexio_read_jastrow_en_num(file, &en_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_num == nucleus_num);
+
+  int een_num = 0;
+  rc = trexio_read_jastrow_een_num(file, &een_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_num == 2*nucleus_num);
+
+  double ee [2] = { 0., 0. };
+  rc = trexio_read_jastrow_ee(file, ee);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee[0] == 0.5);
+  assert (ee[1] == 2.0);
+
+  double en [3] = { 0., 0., 0. };
+  rc = trexio_read_jastrow_en(file, en);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en[0] == 1.0);
+  assert (en[1] == 2.0);
+  assert (en[2] == 3.0);
+
+  double een [6];
+  rc = trexio_read_jastrow_een(file, een);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een[0] == 11.0);
+  assert (een[1] == 12.0);
+  assert (een[2] == 13.0);
+  assert (een[3] == 14.0);
+  assert (een[4] == 15.0);
+  assert (een[5] == 16.0);
+
+  int en_nucleus [3] = { 0, 0, 0 };
+  rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_nucleus[0] == 0);
+  assert (en_nucleus[1] == 1);
+  assert (en_nucleus[2] == 2);
+
+  int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
+  rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
+  assert (rc == TREXIO_SUCCESS);
+  assert (een_nucleus[0] == 0);
+  assert (een_nucleus[1] == 0);
+  assert (een_nucleus[2] == 1);
+  assert (een_nucleus[3] == 1);
+  assert (een_nucleus[4] == 2);
+  assert (een_nucleus[5] == 2);
+
+  double ee_scaling = 0.0;
+  rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (ee_scaling == 1.0);
+
+  double en_scaling[3] = { 0.5, 1.0, 0.5 };
+  rc = trexio_read_jastrow_en_scaling(file, en_scaling);
+  assert (rc == TREXIO_SUCCESS);
+  assert (en_scaling[0] == 0.5);
+  assert (en_scaling[1] == 1.0);
+  assert (en_scaling[2] == 0.5);
+
+  rc = trexio_close(file);
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(){
+
+/*============== Test launcher ================*/
+
+  int rc;
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
+  test_read_jastrow  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/io_jastrow_hdf5.c

@@ -1,198 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_jastrow"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_jastrow.c"
-#include <string.h>
-#include <stdint.h>
 
-#define TEST_BACKEND  TREXIO_HDF5
-#define TREXIO_FILE   "test_jastrow.h5"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE
-
-static int test_write_jastrow (const char* file_name, const back_end_t backend) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-#define nucleus_num  3
-#define ee_num 2
-#define en_num 3
-#define een_num 6
-
-  rc = trexio_write_nucleus_num(file, nucleus_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_type(file, "CHAMP", 6);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_ee_num(file, ee_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_en_num(file, en_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_een_num(file, een_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  double ee [2] = { 0.5, 2. };
-  rc = trexio_write_jastrow_ee(file, ee);
-  assert (rc == TREXIO_SUCCESS);
-
-  double en [3] = { 1., 2., 3. };
-  rc = trexio_write_jastrow_en(file, en);
-  assert (rc == TREXIO_SUCCESS);
-
-  double een [6] = { 11., 12., 13., 14., 15., 16. };
-  rc = trexio_write_jastrow_een(file, een);
-  assert (rc == TREXIO_SUCCESS);
-
-  int en_nucleus [3] = { 0, 1, 2 };
-  rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-
-  int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
-  rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-
-  double ee_scaling = 1.0;
-  rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
-  assert (rc == TREXIO_SUCCESS);
-
-  double en_scaling[3] = { 0.5, 1.0, 0.5 };
-  rc = trexio_write_jastrow_en_scaling(file, en_scaling);
-  assert (rc == TREXIO_SUCCESS);
-
-#undef nucleus_num
-#undef ee_num
-#undef en_num
-#undef een_num
-
-  rc = trexio_close(file);
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_jastrow (const char* file_name, const back_end_t backend) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  int nucleus_num = 0;
-  rc = trexio_read_nucleus_num(file, &nucleus_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (nucleus_num == 3);
-
-  char type[16] = "";
-  rc = trexio_read_jastrow_type(file, type, 16);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp("CHAMP",type) == 0);
-
-  int ee_num = 0;
-  rc = trexio_read_jastrow_ee_num(file, &ee_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee_num == 2);
-
-  int en_num = 0;
-  rc = trexio_read_jastrow_en_num(file, &en_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_num == nucleus_num);
-
-  int een_num = 0;
-  rc = trexio_read_jastrow_een_num(file, &een_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een_num == 2*nucleus_num);
-
-  double ee [2] = { 0., 0. };
-  rc = trexio_read_jastrow_ee(file, ee);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee[0] == 0.5);
-  assert (ee[1] == 2.0);
-
-  double en [3] = { 0., 0., 0. };
-  rc = trexio_read_jastrow_en(file, en);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en[0] == 1.0);
-  assert (en[1] == 2.0);
-  assert (en[2] == 3.0);
-
-  double een [6];
-  rc = trexio_read_jastrow_een(file, een);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een[0] == 11.0);
-  assert (een[1] == 12.0);
-  assert (een[2] == 13.0);
-  assert (een[3] == 14.0);
-  assert (een[4] == 15.0);
-  assert (een[5] == 16.0);
-
-  int en_nucleus [3] = { 0, 0, 0 };
-  rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_nucleus[0] == 0);
-  assert (en_nucleus[1] == 1);
-  assert (en_nucleus[2] == 2);
-
-  int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
-  rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een_nucleus[0] == 0);
-  assert (een_nucleus[1] == 0);
-  assert (een_nucleus[2] == 1);
-  assert (een_nucleus[3] == 1);
-  assert (een_nucleus[4] == 2);
-  assert (een_nucleus[5] == 2);
-
-  double ee_scaling = 0.0;
-  rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee_scaling == 1.0);
-
-  double en_scaling[3] = { 0.5, 1.0, 0.5 };
-  rc = trexio_read_jastrow_en_scaling(file, en_scaling);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_scaling[0] == 0.5);
-  assert (en_scaling[1] == 1.0);
-  assert (en_scaling[2] == 0.5);
-
-  rc = trexio_close(file);
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
-  test_read_jastrow  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_jastrow_text.c

@@ -1,198 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_jastrow"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_jastrow.c"
-#include <string.h>
-#include <stdint.h>
 
-#define TEST_BACKEND  TREXIO_TEXT
-#define TREXIO_FILE   "test_jastrow.dir"
-#define RM_COMMAND    "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_jastrow (const char* file_name, const back_end_t backend) {
-
-/* Try to write an array of sparse data into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-#define nucleus_num  3
-#define ee_num 2
-#define en_num 3
-#define een_num 6
-
-  rc = trexio_write_nucleus_num(file, nucleus_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_type(file, "CHAMP", 6);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_ee_num(file, ee_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_en_num(file, en_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_jastrow_een_num(file, een_num);
-  assert (rc == TREXIO_SUCCESS);
-
-  double ee [2] = { 0.5, 2. };
-  rc = trexio_write_jastrow_ee(file, ee);
-  assert (rc == TREXIO_SUCCESS);
-
-  double en [3] = { 1., 2., 3. };
-  rc = trexio_write_jastrow_en(file, en);
-  assert (rc == TREXIO_SUCCESS);
-
-  double een [6] = { 11., 12., 13., 14., 15., 16. };
-  rc = trexio_write_jastrow_een(file, een);
-  assert (rc == TREXIO_SUCCESS);
-
-  int en_nucleus [3] = { 0, 1, 2 };
-  rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-
-  int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
-  rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-
-  double ee_scaling = 1.0;
-  rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
-  assert (rc == TREXIO_SUCCESS);
-
-  double en_scaling[3] = { 0.5, 1.0, 0.5 };
-  rc = trexio_write_jastrow_en_scaling(file, en_scaling);
-  assert (rc == TREXIO_SUCCESS);
-
-#undef nucleus_num
-#undef ee_num
-#undef en_num
-#undef een_num
-
-  rc = trexio_close(file);
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-static int test_read_jastrow (const char* file_name, const back_end_t backend) {
-
-/* Try to read one chunk of dataset of sparse data in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  int nucleus_num = 0;
-  rc = trexio_read_nucleus_num(file, &nucleus_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (nucleus_num == 3);
-
-  char type[16] = "";
-  rc = trexio_read_jastrow_type(file, type, 16);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp("CHAMP",type) == 0);
-
-  int ee_num = 0;
-  rc = trexio_read_jastrow_ee_num(file, &ee_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee_num == 2);
-
-  int en_num = 0;
-  rc = trexio_read_jastrow_en_num(file, &en_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_num == nucleus_num);
-
-  int een_num = 0;
-  rc = trexio_read_jastrow_een_num(file, &een_num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een_num == 2*nucleus_num);
-
-  double ee [2] = { 0., 0. };
-  rc = trexio_read_jastrow_ee(file, ee);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee[0] == 0.5);
-  assert (ee[1] == 2.0);
-
-  double en [3] = { 0., 0., 0. };
-  rc = trexio_read_jastrow_en(file, en);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en[0] == 1.0);
-  assert (en[1] == 2.0);
-  assert (en[2] == 3.0);
-
-  double een [6];
-  rc = trexio_read_jastrow_een(file, een);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een[0] == 11.0);
-  assert (een[1] == 12.0);
-  assert (een[2] == 13.0);
-  assert (een[3] == 14.0);
-  assert (een[4] == 15.0);
-  assert (een[5] == 16.0);
-
-  int en_nucleus [3] = { 0, 0, 0 };
-  rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_nucleus[0] == 0);
-  assert (en_nucleus[1] == 1);
-  assert (en_nucleus[2] == 2);
-
-  int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
-  rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
-  assert (rc == TREXIO_SUCCESS);
-  assert (een_nucleus[0] == 0);
-  assert (een_nucleus[1] == 0);
-  assert (een_nucleus[2] == 1);
-  assert (een_nucleus[3] == 1);
-  assert (een_nucleus[4] == 2);
-  assert (een_nucleus[5] == 2);
-
-  double ee_scaling = 0.0;
-  rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
-  assert (rc == TREXIO_SUCCESS);
-  assert (ee_scaling == 1.0);
-
-  double en_scaling[3] = { 0.5, 1.0, 0.5 };
-  rc = trexio_read_jastrow_en_scaling(file, en_scaling);
-  assert (rc == TREXIO_SUCCESS);
-  assert (en_scaling[0] == 0.5);
-  assert (en_scaling[1] == 1.0);
-  assert (en_scaling[2] == 0.5);
-
-  rc = trexio_close(file);
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(){
-
-/*============== Test launcher ================*/
-
-  int rc;
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
-  test_read_jastrow  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_num.c

@@ -0,0 +1,150 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+static int test_write_num (const char* file_name, const back_end_t backend) {
+
+/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_repulsion(file, 2.14171677);
+  assert (rc == TREXIO_SUCCESS);
+
+  // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
+  rc = trexio_write_mo_num(file, 0);
+  assert (rc == TREXIO_INVALID_NUM);
+
+  // write numerical attribute ao_cartesian as 0
+  rc = trexio_write_ao_cartesian(file, 0);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_num (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dimensioning attribute (num variable) in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written num variable exists
+  rc = trexio_has_nucleus_num(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_has_nucleus_repulsion(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that the num variable does not exist
+  rc = trexio_has_mo_num(file);
+  assert (rc == TREXIO_HAS_NOT);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_num (const char* file_name, const back_end_t backend) {
+
+/* Try to read a dimensioning attribute (num variable) from the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  int num;
+  int cartesian;
+  float repulsion_32;
+  double repulsion_64, d;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read numerical attribute from the file
+  rc = trexio_read_nucleus_num(file, &num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 12);
+
+  rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
+  assert (rc == TREXIO_SUCCESS);
+  d = repulsion_32 - 2.14171677;
+  assert( d*d < 1.e-8 );
+
+  rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
+  assert (rc == TREXIO_SUCCESS);
+  d = repulsion_64 - 2.14171677;
+  assert( d*d < 1.e-14 );
+
+  // read non-existing numerical attribute from the file
+  rc = trexio_read_mo_num(file, &num);
+  assert (rc == TREXIO_ATTR_MISSING);
+
+  // read ao_cartesian (zero) value from the file
+  rc = trexio_read_ao_cartesian(file, &cartesian);
+  assert (rc == TREXIO_SUCCESS);
+  assert (cartesian == 0);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_num (TREXIO_FILE, TEST_BACKEND);
+  test_has_num   (TREXIO_FILE, TEST_BACKEND);
+  test_read_num  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/io_num_hdf5.c

@@ -1,154 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_num"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_num.c"
 
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_num.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_num (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_repulsion(file, 2.14171677);
-  assert (rc == TREXIO_SUCCESS);
-
-  // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
-  rc = trexio_write_mo_num(file, 0);
-  assert (rc == TREXIO_INVALID_NUM);
-
-  // write numerical attribute ao_cartesian as 0
-  rc = trexio_write_ao_cartesian(file, 0);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_num (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dimensioning attribute (num variable) in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written num variable exists
-  rc = trexio_has_nucleus_num(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_has_nucleus_repulsion(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the num variable does not exist
-  rc = trexio_has_mo_num(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_num (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dimensioning attribute (num variable) from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  int cartesian;
-  float repulsion_32;
-  double repulsion_64, d;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
-  assert (rc == TREXIO_SUCCESS);
-  d = repulsion_32 - 2.14171677;
-  assert( d*d < 1.e-8 );
-
-  rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
-  assert (rc == TREXIO_SUCCESS);
-  d = repulsion_64 - 2.14171677;
-  assert( d*d < 1.e-14 );
-
-  // read non-existing numerical attribute from the file
-  rc = trexio_read_mo_num(file, &num);
-  assert (rc == TREXIO_ATTR_MISSING);
-
-  // read ao_cartesian (zero) value from the file
-  rc = trexio_read_ao_cartesian(file, &cartesian);
-  assert (rc == TREXIO_SUCCESS);
-  assert (cartesian == 0);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_num (TREXIO_FILE, TEST_BACKEND);
-  test_has_num   (TREXIO_FILE, TEST_BACKEND);
-  test_read_num  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_num_text.c

@@ -1,154 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_num"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_num.c"
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_num.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_num (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_repulsion(file, 2.14171677);
-  assert (rc == TREXIO_SUCCESS);
-
-  // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
-  rc = trexio_write_mo_num(file, 0);
-  assert (rc == TREXIO_INVALID_NUM);
-
-  // write numerical attribute ao_cartesian as 0
-  rc = trexio_write_ao_cartesian(file, 0);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_num (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dimensioning attribute (num variable) in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written num variable exists
-  rc = trexio_has_nucleus_num(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_has_nucleus_repulsion(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that the num variable does not exist
-  rc = trexio_has_mo_num(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_num (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dimensioning attribute (num variable) from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  int cartesian;
-  float repulsion_32;
-  double repulsion_64, d;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
-  assert (rc == TREXIO_SUCCESS);
-  d = repulsion_32 - 2.14171677;
-  assert( d*d < 1.e-8 );
-
-  rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
-  assert (rc == TREXIO_SUCCESS);
-  d = repulsion_64 - 2.14171677;
-  assert( d*d < 1.e-14 );
-
-  // read non-existing numerical attribute from the file
-  rc = trexio_read_mo_num(file, &num);
-  assert (rc == TREXIO_ATTR_MISSING);
-
-  // read ao_cartesian (zero) value from the file
-  rc = trexio_read_ao_cartesian(file, &cartesian);
-  assert (rc == TREXIO_SUCCESS);
-  assert (cartesian == 0);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_num (TREXIO_FILE, TEST_BACKEND);
-  test_has_num   (TREXIO_FILE, TEST_BACKEND);
-  test_read_num  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_safe_dset_float.c

@@ -0,0 +1,161 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <stdint.h>
+
+static int test_write_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to write a dataset with floating point values into the TREXIO file using safe API */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  double coord[36] = {
+  0.00000000 ,  1.39250319 ,  0.00000000 ,
+ -1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -1.20594314 , -0.69625160 ,  0.00000000 ,
+  0.00000000 , -1.39250319 ,  0.00000000 ,
+  1.20594314 , -0.69625160 ,  0.00000000 ,
+  1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -2.14171677 ,  1.23652075 ,  0.00000000 ,
+ -2.14171677 , -1.23652075 ,  0.00000000 ,
+  0.00000000 , -2.47304151 ,  0.00000000 ,
+  2.14171677 , -1.23652075 ,  0.00000000 ,
+  2.14171677 ,  1.23652075 ,  0.00000000 ,
+  0.00000000 ,  2.47304151 ,  0.00000000 ,
+  };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write numerical attribute in an empty file
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+  
+  /* write numerical dataset with an unsafe dimension
+   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
+   * that access beyong allocated memory is likely to occur */
+  uint64_t dim_unsafe = num * 12;
+  rc = trexio_write_safe_nucleus_coord(file, coord, dim_unsafe);
+  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
+
+  /* write numerical dataset with a safe dimension
+   * this should return TREXIO_SUCCESS */
+  uint64_t dim_safe = num * 3;
+  rc = trexio_write_safe_nucleus_coord(file, coord, dim_safe);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a dataset in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written dataset exists
+  rc = trexio_has_nucleus_coord(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_dset (const char* file_name, const back_end_t backend) {
+
+/* Try to read a dataset with floating point values from the TREXIO file using safe API */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  int num;
+  double* coord;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read numerical attribute from the file
+  rc = trexio_read_nucleus_num(file, &num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 12);
+
+  // read numerical (floating point) dataset from the file
+  coord = (double*) calloc(3*num, sizeof(double));
+
+  /* write numerical dataset with an unsafe dimension
+   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
+   * that access beyong allocated memory is likely to occur */
+  uint64_t dim_unsafe = num * 12;
+  rc = trexio_read_safe_nucleus_coord(file, coord, dim_unsafe);
+  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
+
+  /* write numerical dataset with a safe dimension
+   * this should return TREXIO_SUCCESS */
+  uint64_t dim_safe = num * 3;
+  rc = trexio_read_safe_nucleus_coord(file, coord, dim_safe);
+  assert (rc == TREXIO_SUCCESS);
+
+  double x = coord[30] - 2.14171677;
+  assert( x*x < 1.e-14 );
+  free(coord);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_dset (TREXIO_FILE, TEST_BACKEND);
+  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
+  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}
+
+

tests/io_safe_dset_float_hdf5.c

@@ -1,165 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_safe_dset_float"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_safe_dset_float.c"
-#include <stdint.h>
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_safe_dset_f.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with floating point values into the TREXIO file using safe API */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-  
-  /* write numerical dataset with an unsafe dimension
-   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
-   * that access beyong allocated memory is likely to occur */
-  uint64_t dim_unsafe = num * 12;
-  rc = trexio_write_safe_nucleus_coord(file, coord, dim_unsafe);
-  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
-
-  /* write numerical dataset with a safe dimension
-   * this should return TREXIO_SUCCESS */
-  uint64_t dim_safe = num * 3;
-  rc = trexio_write_safe_nucleus_coord(file, coord, dim_safe);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_nucleus_coord(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with floating point values from the TREXIO file using safe API */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  double* coord;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical (floating point) dataset from the file
-  coord = (double*) calloc(3*num, sizeof(double));
-
-  /* write numerical dataset with an unsafe dimension
-   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
-   * that access beyong allocated memory is likely to occur */
-  uint64_t dim_unsafe = num * 12;
-  rc = trexio_read_safe_nucleus_coord(file, coord, dim_unsafe);
-  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
-
-  /* write numerical dataset with a safe dimension
-   * this should return TREXIO_SUCCESS */
-  uint64_t dim_safe = num * 3;
-  rc = trexio_read_safe_nucleus_coord(file, coord, dim_safe);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-14 );
-  free(coord);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}
-
 

tests/io_safe_dset_float_text.c

@@ -1,163 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_safe_dset_float"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_safe_dset_float.c"
-#include <stdint.h>
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_safe_dset_f.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to write a dataset with floating point values into the TREXIO file using safe API */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write numerical attribute in an empty file
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  /* write numerical dataset with an unsafe dimension
-   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
-   * that access beyong allocated memory is likely to occur */
-  uint64_t dim_unsafe = num * 12;
-  rc = trexio_write_safe_nucleus_coord(file, coord, dim_unsafe);
-  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
-
-  /* write numerical dataset with a safe dimension
-   * this should return TREXIO_SUCCESS */
-  uint64_t dim_safe = num * 3;
-  rc = trexio_write_safe_nucleus_coord(file, coord, dim_safe);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a dataset in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written dataset exists
-  rc = trexio_has_nucleus_coord(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_dset (const char* file_name, const back_end_t backend) {
-
-/* Try to read a dataset with floating point values from the TREXIO file using safe API */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  int num;
-  double* coord;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read numerical attribute from the file
-  rc = trexio_read_nucleus_num(file, &num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 12);
-
-  // read numerical (floating point) dataset from the file
-  coord = (double*) calloc(3*num, sizeof(double));
-
-  /* write numerical dataset with an unsafe dimension
-   * this should return TREXIO_UNSAFE_ARRAY_DIM indicating
-   * that access beyong allocated memory is likely to occur */
-  uint64_t dim_unsafe = num * 12;
-  rc = trexio_read_safe_nucleus_coord(file, coord, dim_unsafe);
-  assert (rc == TREXIO_UNSAFE_ARRAY_DIM);
-
-  /* write numerical dataset with a safe dimension
-   * this should return TREXIO_SUCCESS */
-  uint64_t dim_safe = num * 3;
-  rc = trexio_read_safe_nucleus_coord(file, coord, dim_safe);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-14 );
-  free(coord);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_dset (TREXIO_FILE, TEST_BACKEND);
-  test_has_dset   (TREXIO_FILE, TEST_BACKEND);
-  test_read_dset  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/io_str.c

@@ -0,0 +1,129 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+
+static int test_write_str (const char* file_name, const back_end_t backend) {
+
+/* Try to write a string attribute (single variable-length string) into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  const char* sym = "B3U with some comments";
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write string attribute in an empty file
+  int max_str_len = 32;
+  rc = trexio_write_nucleus_point_group(file, sym, max_str_len);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_has_str (const char* file_name, const back_end_t backend) {
+
+/* Try to check the existence of a string attribute in the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written string attribute exists
+  rc = trexio_has_nucleus_point_group(file);
+  assert (rc == TREXIO_SUCCESS);
+
+  // check that another string attribute does not exist
+  rc = trexio_has_mo_type(file);
+  assert (rc == TREXIO_HAS_NOT);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_read_str (const char* file_name, const back_end_t backend) {
+
+/* Try to read a string attribute from the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be read
+  char* sym;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read string attribute from the file
+  int max_str_len = 32;
+  sym = (char*) malloc(max_str_len*sizeof(char));
+
+  rc = trexio_read_nucleus_point_group(file, sym, max_str_len);
+  assert (rc == TREXIO_SUCCESS);
+
+  char * pch;
+  pch = strtok(sym, " ");
+  assert (strcmp(pch, "B3U") == 0);
+  /* alternative test when 3 symbols are read from the file to sym */
+  /*rc = trexio_read_nucleus_point_group(file, sym, 3);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp(sym, "B3U") == 0 );*/
+  free(sym);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write_str (TREXIO_FILE, TEST_BACKEND);
+  test_has_str   (TREXIO_FILE, TEST_BACKEND);
+  test_read_str  (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}
+
+

tests/io_str_hdf5.c

@@ -1,133 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_str"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_str.c"
-#include <string.h>
-
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_str.h5"
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-static int test_write_str (const char* file_name, const back_end_t backend) {
-
-/* Try to write a string attribute (single variable-length string) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  const char* sym = "B3U with some comments";
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write string attribute in an empty file
-  int max_str_len = 32;
-  rc = trexio_write_nucleus_point_group(file, sym, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_str (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a string attribute in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written string attribute exists
-  rc = trexio_has_nucleus_point_group(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another string attribute does not exist
-  rc = trexio_has_mo_type(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_str (const char* file_name, const back_end_t backend) {
-
-/* Try to read a string attribute from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  char* sym;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read string attribute from the file
-  int max_str_len = 32;
-  sym = (char*) malloc(max_str_len*sizeof(char));
-
-  rc = trexio_read_nucleus_point_group(file, sym, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  char * pch;
-  pch = strtok(sym, " ");
-  assert (strcmp(pch, "B3U") == 0);
-  /* alternative test when 3 symbols are read from the file to sym */
-  /*rc = trexio_read_nucleus_point_group(file, sym, 3);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(sym, "B3U") == 0 );*/
-  free(sym);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_str (TREXIO_FILE, TEST_BACKEND);
-  test_has_str   (TREXIO_FILE, TEST_BACKEND);
-  test_read_str  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}
-
 

tests/io_str_text.c

@@ -1,131 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "io_str"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "io_str.c"
-#include <string.h>
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_str.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write_str (const char* file_name, const back_end_t backend) {
-
-/* Try to write a string attribute (single variable-length string) into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  const char* sym = "B3U with some comments";
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write string attribute in an empty file
-  int max_str_len = 32;
-  rc = trexio_write_nucleus_point_group(file, sym, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_has_str (const char* file_name, const back_end_t backend) {
-
-/* Try to check the existence of a string attribute in the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written string attribute exists
-  rc = trexio_has_nucleus_point_group(file);
-  assert (rc == TREXIO_SUCCESS);
-
-  // check that another string attribute does not exist
-  rc = trexio_has_mo_type(file);
-  assert (rc == TREXIO_HAS_NOT);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_read_str (const char* file_name, const back_end_t backend) {
-
-/* Try to read a string attribute from the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be read
-  char* sym;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read string attribute from the file
-  int max_str_len = 32;
-  sym = (char*) malloc(max_str_len*sizeof(char));
-
-  rc = trexio_read_nucleus_point_group(file, sym, max_str_len);
-  assert (rc == TREXIO_SUCCESS);
-
-  char * pch;
-  pch = strtok(sym, " ");
-  assert (strcmp(pch, "B3U") == 0);
-  /* alternative test when 3 symbols are read from the file to sym */
-  /*rc = trexio_read_nucleus_point_group(file, sym, 3);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(sym, "B3U") == 0 );*/
-  free(sym);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write_str (TREXIO_FILE, TEST_BACKEND);
-  test_has_str   (TREXIO_FILE, TEST_BACKEND);
-  test_read_str  (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/open.c

@@ -0,0 +1,160 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+#define TREXIO_VOID 	"non_existing_" TREXIO_FILE
+
+
+static int test_open_w (const char* file_name, const back_end_t backend) {
+
+/* Try to open the TREXIO file in 'write' mode */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_open_r (const char* file_name, const back_end_t backend) {
+
+/* Try to open the TREXIO file in 'read' mode */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_open_auto (const char* file_name) {
+
+/* Try to open the TREXIO file in 'read' mode */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc);
+  assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_open_errors (const back_end_t backend) {
+
+/* Try to call trexio_open with bad arguments */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // open non-existing file in 'r' (read) mode, should return TREXIO_OPEN_ERROR
+  file = trexio_open(TREXIO_VOID, 'r', backend, &rc);
+  assert (file == NULL);
+  assert (rc == TREXIO_OPEN_ERROR);
+  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
+
+  // open file with empty file name, should return TREXIO_INVALID_ARG_1
+  file = trexio_open("", 'w', backend, &rc);
+  assert (file == NULL);
+  assert (rc == TREXIO_INVALID_ARG_1);
+  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
+
+  // open existing file in non-supported I/O mode, should return TREXIO_INVALID_ARG_2
+  file = trexio_open(TREXIO_FILE, 'k', backend, &rc);
+  assert (file == NULL);
+  assert (rc == TREXIO_INVALID_ARG_2);
+  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
+
+  // open existing file with non-supported back end, should return TREXIO_INVALID_ARG_3
+  file = trexio_open(TREXIO_FILE, 'w', 666, &rc);
+  assert (file == NULL);
+  assert (rc == TREXIO_INVALID_ARG_3);
+  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_inquire (const back_end_t backend) {
+
+/* Try to call trexio_inquire function */
+
+  trexio_exit_code rc;
+
+/*================= START OF TEST ==================*/
+
+  // inquire non-existing file
+  rc = trexio_inquire(TREXIO_VOID);
+  assert (rc == TREXIO_FAILURE);
+
+  // inquire existing file
+  rc = trexio_inquire(TREXIO_FILE);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_open_w     (TREXIO_FILE, TEST_BACKEND);
+  test_open_r     (TREXIO_FILE, TEST_BACKEND);
+  test_open_auto  (TREXIO_FILE);
+  test_open_errors(TEST_BACKEND);
+  test_inquire    (TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/open_hdf5.c

@@ -1,163 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "open"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "open.c"
 
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_open.h5"
-#define TREXIO_VOID 	"non_existing_" TREXIO_FILE
-#define RM_COMMAND 	"rm -rf " TREXIO_FILE
-
-
-static int test_open_w (const char* file_name, const back_end_t backend) {
-
-/* Try to open the TREXIO file in 'write' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_r (const char* file_name, const back_end_t backend) {
-
-/* Try to open the TREXIO file in 'read' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_auto (const char* file_name) {
-
-/* Try to open the TREXIO file in 'read' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_errors (const back_end_t backend) {
-
-/* Try to call trexio_open with bad arguments */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open non-existing file in 'r' (read) mode, should return TREXIO_OPEN_ERROR
-  file = trexio_open(TREXIO_VOID, 'r', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_OPEN_ERROR);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open file with empty file name, should return TREXIO_INVALID_ARG_1
-  file = trexio_open("", 'w', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_1);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open existing file in non-supported I/O mode, should return TREXIO_INVALID_ARG_2
-  file = trexio_open(TREXIO_FILE, 'k', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_2);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open existing file with non-supported back end, should return TREXIO_INVALID_ARG_3
-  file = trexio_open(TREXIO_FILE, 'w', 666, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_3);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_inquire (const back_end_t backend) {
-
-/* Try to call trexio_inquire function */
-
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // inquire non-existing file
-  rc = trexio_inquire(TREXIO_VOID);
-  assert (rc == TREXIO_FAILURE);
-
-  // inquire existing file
-  rc = trexio_inquire(TREXIO_FILE);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_open_w     (TREXIO_FILE, TEST_BACKEND);
-  test_open_r     (TREXIO_FILE, TEST_BACKEND);
-  test_open_auto  (TREXIO_FILE);
-  test_open_errors(TEST_BACKEND);
-  test_inquire    (TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/open_text.c

@@ -1,163 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "open"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "open.c"
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_open.dir"
-#define TREXIO_VOID 	"non_existing_" TREXIO_FILE
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-
-static int test_open_w (const char* file_name, const back_end_t backend) {
-
-/* Try to open the TREXIO file in 'write' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_r (const char* file_name, const back_end_t backend) {
-
-/* Try to open the TREXIO file in 'read' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_auto (const char* file_name) {
-
-/* Try to open the TREXIO file in 'read' mode */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc);
-  assert (file != NULL);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_open_errors (const back_end_t backend) {
-
-/* Try to call trexio_open with bad arguments */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // open non-existing file in 'r' (read) mode, should return TREXIO_OPEN_ERROR
-  file = trexio_open(TREXIO_VOID, 'r', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_OPEN_ERROR);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open file with empty file name, should return TREXIO_INVALID_ARG_1
-  file = trexio_open("", 'w', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_1);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open existing file in non-supported I/O mode, should return TREXIO_INVALID_ARG_2
-  file = trexio_open(TREXIO_FILE, 'k', backend, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_2);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-  // open existing file with non-supported back end, should return TREXIO_INVALID_ARG_3
-  file = trexio_open(TREXIO_FILE, 'w', 666, &rc);
-  assert (file == NULL);
-  assert (rc == TREXIO_INVALID_ARG_3);
-  fprintf(stderr, "%s \n", trexio_string_of_error(rc));
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_inquire (const back_end_t backend) {
-
-/* Try to call trexio_inquire function */
-
-  trexio_exit_code rc;
-
-/*================= START OF TEST ==================*/
-
-  // inquire non-existing file
-  rc = trexio_inquire(TREXIO_VOID);
-  assert (rc == TREXIO_FAILURE);
-
-  // inquire existing file
-  rc = trexio_inquire(TREXIO_FILE);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_open_w     (TREXIO_FILE, TEST_BACKEND);
-  test_open_r     (TREXIO_FILE, TEST_BACKEND);
-  test_open_auto  (TREXIO_FILE);
-  test_open_errors(TEST_BACKEND);
-  test_inquire    (TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/overwrite_all.c

@@ -0,0 +1,262 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+
+static int test_write (const char* file_name, const back_end_t backend) {
+
+/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 12;
+  double coord[36] = {
+  0.00000000 ,  1.39250319 ,  0.00000000 ,
+ -1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -1.20594314 , -0.69625160 ,  0.00000000 ,
+  0.00000000 , -1.39250319 ,  0.00000000 ,
+  1.20594314 , -0.69625160 ,  0.00000000 ,
+  1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -2.14171677 ,  1.23652075 ,  0.00000000 ,
+ -2.14171677 , -1.23652075 ,  0.00000000 ,
+  0.00000000 , -2.47304151 ,  0.00000000 ,
+  2.14171677 , -1.23652075 ,  0.00000000 ,
+  2.14171677 ,  1.23652075 ,  0.00000000 ,
+  0.00000000 ,  2.47304151 ,  0.00000000 ,
+  };
+  const char* sym = "D6h";
+  const char* labels[] = {"C" ,
+                          "C" ,
+                          "C" ,
+                          "C" ,
+                          "C" ,
+                          "C" ,
+                          "H" ,
+                          "H" ,
+                          "H" ,
+                          "H" ,
+                          "H" ,
+                          "H" };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // write the data
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_coord(file, coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_point_group(file, sym, 4);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_label(file, labels, 2);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) {
+
+/* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 5;
+  double coord[15] = {
+  0.00000000 ,  666.666    ,  0.00000000 ,
+ -1.20594314 ,  0.69625160 ,  0.00000000 ,
+ -1.20594314 , -0.69625160 ,  0.00000000 ,
+  0.00000000 , -1.39250319 ,  0.00000000 ,
+  1.20594314 , -0.69625160 ,  0.00000000
+  };
+  const char* sym = "Unknown";
+  const char* labels[] = {"Ru" ,
+                          "U"  ,
+                          "Cl" ,
+                          "Na" ,
+                          "H" };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'u', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written data cannot be overwritten
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_coord(file, coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_point_group(file, sym, 16);
+  assert (rc == TREXIO_SUCCESS);
+
+  rc = trexio_write_nucleus_label(file, labels, 4);
+  assert (rc == TREXIO_SUCCESS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+static int test_overwrite_safe (const char* file_name, const back_end_t backend) {
+
+/* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  // parameters to be written
+  int num = 24;
+  double coord[3] = {
+  0.00000000 ,  666.666,  0.00000000 ,
+  };
+  const char* sym = "Unknown";
+  const char* labels[] = {"Ru" ,
+                          "U"  ,
+                          "Cl" ,
+                          "Na" ,
+                          "H" };
+
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
+  file = trexio_open(file_name, 'w', backend, &rc);
+  assert (file != NULL);
+
+  // check that the previously written data cannot be overwritten
+  rc = trexio_write_nucleus_num(file, num);
+  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
+
+  rc = trexio_write_nucleus_coord(file, coord);
+  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
+
+  rc = trexio_write_nucleus_point_group(file, sym, 16);
+  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
+
+  rc = trexio_write_nucleus_label(file, labels, 4);
+  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST ==================*/
+
+  return 0;
+}
+
+
+int test_read(const char* file_name, const back_end_t backend) {
+
+/*========= Test read ===========*/
+
+  trexio_t* file = NULL;
+  trexio_exit_code rc;
+
+  int num;
+  double* coord;
+  char** label;
+  char* point_group;
+
+/*================= START OF TEST ==================*/
+
+  // open existing file on 'read' mode
+  file = trexio_open(file_name, 'r', backend, &rc);
+  assert (file != NULL);
+
+  // read nucleus_num
+  rc = trexio_read_nucleus_num(file,&num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (num == 5);
+
+  // read nucleus_coord
+  coord = (double*) calloc(3*num, sizeof(double));
+  rc = trexio_read_nucleus_coord(file,coord);
+  assert (rc == TREXIO_SUCCESS);
+
+  double x = coord[1] - 666.666;
+  assert( x*x < 1.e-14);
+  free(coord);
+
+  // read nucleus_label
+  label = (char**) malloc(num*sizeof(char*));
+  for (int i=0; i<num; i++){
+    label[i] = (char*) malloc(32*sizeof(char));
+  }
+
+  rc = trexio_read_nucleus_label(file, label, 2);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp(label[0], "Ru")  == 0);
+  assert (strcmp(label[3], "Na") == 0);
+
+  for (int i=0; i<num; i++){
+    free(label[i]);
+  }
+  free(label);
+
+  point_group = (char*) malloc(32*sizeof(char));
+
+  rc = trexio_read_nucleus_point_group(file, point_group, 10);
+  assert (rc == TREXIO_SUCCESS);
+
+  char * pch;
+  pch = strtok(point_group, " ");
+  assert (strcmp(pch, "Unknown") == 0);
+  /* alternative test when 3 symbols are read from the file to point_group */
+  /*rc = trexio_read_nucleus_point_group(file, point_group, 3);
+  assert (rc == TREXIO_SUCCESS);
+  assert (strcmp(point_group, "B3U") == 0 );*/
+  free(point_group);
+
+  // close current session
+  rc = trexio_close(file);
+  assert (rc == TREXIO_SUCCESS);
+
+/*================= END OF TEST =====================*/
+
+  return 0;
+}
+
+
+int main(void) {
+
+/*============== Test launcher ================*/
+
+  int rc;
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  test_write            (TREXIO_FILE, TEST_BACKEND);
+  test_overwrite_safe   (TREXIO_FILE, TEST_BACKEND);
+  test_overwrite_unsafe (TREXIO_FILE, TEST_BACKEND);
+  test_read             (TREXIO_FILE, TEST_BACKEND);
+
+  rc = system(RM_COMMAND);
+  assert (rc == 0);
+
+  return 0;
+}

tests/overwrite_all_hdf5.c

@@ -1,266 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_HDF5
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "overwrite_all"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "overwrite_all.c"
-#include <string.h>
 
-#define TEST_BACKEND 	TREXIO_HDF5
-#define TREXIO_FILE 	"test_over.h5"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE
-
-static int test_write (const char* file_name, const back_end_t backend) {
-
-/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-  const char* sym = "D6h";
-  const char* labels[] = {"C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write the data
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 4);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_label(file, labels, 2);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) {
-
-/* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 5;
-  double coord[15] = {
-  0.00000000 ,  666.666    ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000
-  };
-  const char* sym = "Unknown";
-  const char* labels[] = {"Ru" ,
-                          "U"  ,
-                          "Cl" ,
-                          "Na" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'u', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written data cannot be overwritten
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 16);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_label(file, labels, 4);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_overwrite_safe (const char* file_name, const back_end_t backend) {
-
-/* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 24;
-  double coord[3] = {
-  0.00000000 ,  666.666,  0.00000000 ,
-  };
-  const char* sym = "Unknown";
-  const char* labels[] = {"Ru" ,
-                          "U"  ,
-                          "Cl" ,
-                          "Na" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written data cannot be overwritten
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 16);
-  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_label(file, labels, 4);
-  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int test_read(const char* file_name, const back_end_t backend) {
-
-/*========= Test read ===========*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  int num;
-  double* coord;
-  char** label;
-  char* point_group;
-
-/*================= START OF TEST ==================*/
-
-  // open existing file on 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read nucleus_num
-  rc = trexio_read_nucleus_num(file,&num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 5);
-
-  // read nucleus_coord
-  coord = (double*) calloc(3*num, sizeof(double));
-  rc = trexio_read_nucleus_coord(file,coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[1] - 666.666;
-  assert( x*x < 1.e-14);
-  free(coord);
-
-  // read nucleus_label
-  label = (char**) malloc(num*sizeof(char*));
-  for (int i=0; i<num; i++){
-    label[i] = (char*) malloc(32*sizeof(char));
-  }
-
-  rc = trexio_read_nucleus_label(file, label, 2);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(label[0], "Ru")  == 0);
-  assert (strcmp(label[3], "Na") == 0);
-
-  for (int i=0; i<num; i++){
-    free(label[i]);
-  }
-  free(label);
-
-  point_group = (char*) malloc(32*sizeof(char));
-
-  rc = trexio_read_nucleus_point_group(file, point_group, 10);
-  assert (rc == TREXIO_SUCCESS);
-
-  char * pch;
-  pch = strtok(point_group, " ");
-  assert (strcmp(pch, "Unknown") == 0);
-  /* alternative test when 3 symbols are read from the file to point_group */
-  /*rc = trexio_read_nucleus_point_group(file, point_group, 3);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(point_group, "B3U") == 0 );*/
-  free(point_group);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST =====================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write            (TREXIO_FILE, TEST_BACKEND);
-  test_overwrite_safe   (TREXIO_FILE, TEST_BACKEND);
-  test_overwrite_unsafe (TREXIO_FILE, TEST_BACKEND);
-  test_read             (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/overwrite_all_text.c

@@ -1,266 +1,5 @@
-#include "trexio.h"
+#define TEST_BACKEND_TEXT
-#include <assert.h>
+#define TREXIO_FILE_PREFIX "overwrite_all"
-#include <stdio.h>
+#include "test_macros.h"
-#include <stdlib.h>
+#include "overwrite_all.c"
-#include <string.h>
 
-#define TEST_BACKEND 	TREXIO_TEXT
-#define TREXIO_FILE 	"test_over.dir"
-#define RM_COMMAND 	"rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
-
-static int test_write (const char* file_name, const back_end_t backend) {
-
-/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 12;
-  double coord[36] = {
-  0.00000000 ,  1.39250319 ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000 ,
-  1.20594314 ,  0.69625160 ,  0.00000000 ,
- -2.14171677 ,  1.23652075 ,  0.00000000 ,
- -2.14171677 , -1.23652075 ,  0.00000000 ,
-  0.00000000 , -2.47304151 ,  0.00000000 ,
-  2.14171677 , -1.23652075 ,  0.00000000 ,
-  2.14171677 ,  1.23652075 ,  0.00000000 ,
-  0.00000000 ,  2.47304151 ,  0.00000000 ,
-  };
-  const char* sym = "D6h";
-  const char* labels[] = {"C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "C" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // write the data
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 4);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_label(file, labels, 2);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) {
-
-/* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 5;
-  double coord[15] = {
-  0.00000000 ,  666.666    ,  0.00000000 ,
- -1.20594314 ,  0.69625160 ,  0.00000000 ,
- -1.20594314 , -0.69625160 ,  0.00000000 ,
-  0.00000000 , -1.39250319 ,  0.00000000 ,
-  1.20594314 , -0.69625160 ,  0.00000000
-  };
-  const char* sym = "Unknown";
-  const char* labels[] = {"Ru" ,
-                          "U"  ,
-                          "Cl" ,
-                          "Na" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'u', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written data cannot be overwritten
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 16);
-  assert (rc == TREXIO_SUCCESS);
-
-  rc = trexio_write_nucleus_label(file, labels, 4);
-  assert (rc == TREXIO_SUCCESS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-static int test_overwrite_safe (const char* file_name, const back_end_t backend) {
-
-/* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  // parameters to be written
-  int num = 24;
-  double coord[3] = {
-  0.00000000 ,  666.666,  0.00000000 ,
-  };
-  const char* sym = "Unknown";
-  const char* labels[] = {"Ru" ,
-                          "U"  ,
-                          "Cl" ,
-                          "Na" ,
-                          "H" };
-
-/*================= START OF TEST ==================*/
-
-  // open file in 'write' mode
-  file = trexio_open(file_name, 'w', backend, &rc);
-  assert (file != NULL);
-
-  // check that the previously written data cannot be overwritten
-  rc = trexio_write_nucleus_num(file, num);
-  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_coord(file, coord);
-  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_point_group(file, sym, 16);
-  assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
-
-  rc = trexio_write_nucleus_label(file, labels, 4);
-  assert (rc == TREXIO_DSET_ALREADY_EXISTS);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST ==================*/
-
-  return 0;
-}
-
-
-int test_read(const char* file_name, const back_end_t backend) {
-
-/*========= Test read ===========*/
-
-  trexio_t* file = NULL;
-  trexio_exit_code rc;
-
-  int num;
-  double* coord;
-  char** label;
-  char* point_group;
-
-/*================= START OF TEST ==================*/
-
-  // open existing file on 'read' mode
-  file = trexio_open(file_name, 'r', backend, &rc);
-  assert (file != NULL);
-
-  // read nucleus_num
-  rc = trexio_read_nucleus_num(file,&num);
-  assert (rc == TREXIO_SUCCESS);
-  assert (num == 5);
-
-  // read nucleus_coord
-  coord = (double*) calloc(3*num, sizeof(double));
-  rc = trexio_read_nucleus_coord(file,coord);
-  assert (rc == TREXIO_SUCCESS);
-
-  double x = coord[1] - 666.666;
-  assert( x*x < 1.e-14);
-  free(coord);
-
-  // read nucleus_label
-  label = (char**) malloc(num*sizeof(char*));
-  for (int i=0; i<num; i++){
-    label[i] = (char*) malloc(32*sizeof(char));
-  }
-
-  rc = trexio_read_nucleus_label(file, label, 2);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(label[0], "Ru")  == 0);
-  assert (strcmp(label[3], "Na") == 0);
-
-  for (int i=0; i<num; i++){
-    free(label[i]);
-  }
-  free(label);
-
-  point_group = (char*) malloc(32*sizeof(char));
-
-  rc = trexio_read_nucleus_point_group(file, point_group, 10);
-  assert (rc == TREXIO_SUCCESS);
-
-  char * pch;
-  pch = strtok(point_group, " ");
-  assert (strcmp(pch, "Unknown") == 0);
-  /* alternative test when 3 symbols are read from the file to point_group */
-  /*rc = trexio_read_nucleus_point_group(file, point_group, 3);
-  assert (rc == TREXIO_SUCCESS);
-  assert (strcmp(point_group, "B3U") == 0 );*/
-  free(point_group);
-
-  // close current session
-  rc = trexio_close(file);
-  assert (rc == TREXIO_SUCCESS);
-
-/*================= END OF TEST =====================*/
-
-  return 0;
-}
-
-
-int main(void) {
-
-/*============== Test launcher ================*/
-
-  int rc;
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  test_write            (TREXIO_FILE, TEST_BACKEND);
-  test_overwrite_safe   (TREXIO_FILE, TEST_BACKEND);
-  test_overwrite_unsafe (TREXIO_FILE, TEST_BACKEND);
-  test_read             (TREXIO_FILE, TEST_BACKEND);
-
-  rc = system(RM_COMMAND);
-  assert (rc == 0);
-
-  return 0;
-}

tests/template_hdf5.c

@@ -0,0 +1,5 @@
+#define TEST_BACKEND_HDF5
+#define TREXIO_FILE_PREFIX "REPLACE"
+#include "test_macros.h"
+#include "REPLACE.c"
+

tests/template_text.c

@@ -0,0 +1,5 @@
+#define TEST_BACKEND_TEXT
+#define TREXIO_FILE_PREFIX "REPLACE"
+#include "test_macros.h"
+#include "REPLACE.c"
+

tests/test_f.f90

@@ -85,6 +85,7 @@ subroutine test_write(file_name, back_end)
 
   integer :: i, j, n_buffers = 5
   integer(8) :: buf_size_sparse, buf_size_det, offset
+  integer   :: state_id
 
   buf_size_sparse = 100/n_buffers
   buf_size_det    = 50/n_buffers
@@ -107,6 +108,7 @@ subroutine test_write(file_name, back_end)
 
   ! parameters to be written
   nucleus_num = 12
+  state_id = 2
   charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.  /)
   coord  = reshape( (/ 0.00000000d0,  1.39250319d0 ,  0.00000000d0 , &
                       -1.20594314d0,  0.69625160d0 ,  0.00000000d0 , &
@@ -129,7 +131,19 @@ subroutine test_write(file_name, back_end)
   basis_shell_num = 24
   basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /)
 
-  label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H',  'H', 'H' ]
+  allocate(character(len=8) :: label(12))
+  label(1) = 'C'
+  label(2) = 'Na'
+  label(3) = 'C'
+  label(4) = 'C 66'
+  label(5) = 'C'
+  label(6) = 'C'
+  label(7) = 'H 99'
+  label(8) = 'Ru'
+  label(9) = 'H'
+  label(10)= 'H'
+  label(11)= 'H'
+  label(12)= 'H'
 
   sym_str = 'B3U with some comments'
 
@@ -182,6 +196,9 @@ subroutine test_write(file_name, back_end)
   rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
 
+  rc = trexio_write_state_id(trex_file, state_id)
+  call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX TYPE')
+
   ! write ao_num which will be used to determine the optimal size of int indices
   if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then
     rc = trexio_write_ao_num(trex_file, ao_num)
@@ -302,6 +319,7 @@ subroutine test_read(file_name, back_end)
   integer*8 :: offset_det_data_read = 5
   integer*8 :: determinant_num
   integer   :: int_num
+  integer   :: state_id
 
   ! orbital lists
   integer*4 :: orb_list_up(150)
@@ -312,6 +330,7 @@ subroutine test_read(file_name, back_end)
 
   num = 12
   basis_shell_num = 24
+  state_id = 0
 
   index_sparse_ao_2e_int_eri = 0
   value_sparse_ao_2e_int_eri = 0.0d0
@@ -379,6 +398,15 @@ subroutine test_read(file_name, back_end)
     call exit(-1)
   endif
 
+  rc = trexio_read_state_id(trex_file, state_id)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  if (state_id == 2) then
+    write(*,*) 'SUCCESS READ INDEX TYPE'
+  else
+    print *, 'FAILURE INDEX TYPE CHECK'
+    call exit(-1)
+  endif
+
 
   rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10)
   call trexio_assert(rc, TREXIO_SUCCESS)

tests/test_macros.h

@@ -0,0 +1,20 @@
+#include "trexio.h"
+#include <assert.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <stdint.h>
+
+#ifdef TEST_BACKEND_HDF5
+#define TEST_BACKEND  TREXIO_HDF5
+#define TREXIO_FILE   TREXIO_FILE_PREFIX ".h5"
+#define RM_COMMAND    "rm -f -- " TREXIO_FILE
+#endif
+
+
+#ifdef TEST_BACKEND_TEXT 
+#define TEST_BACKEND  TREXIO_TEXT
+#define TREXIO_FILE   TREXIO_FILE_PREFIX ".dir"
+#define RM_COMMAND    "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
+#endif
+
+

tools/generator_tools.py

@@ -611,8 +611,13 @@ def get_detailed_num_dict (configuration: dict) -> dict:
                     tmp_dict.update(get_dtype_dict(v2[0], 'num'))
                     if v2[0] in ['int', 'dim', 'dim readonly']:
                         tmp_dict['trex_json_int_type'] = v2[0]
+                        tmp_dict['is_index'] = 'false'
+                    elif v2[0] in ['index']:
+                        tmp_dict['trex_json_int_type'] = v2[0]
+                        tmp_dict['is_index'] = 'file->one_based'
                     else:
                         tmp_dict['trex_json_int_type'] = ''
+                        tmp_dict['is_index'] = 'false'
 
                     num_dict[tmp_num] = tmp_dict
 

trex.org

@@ -190,13 +190,14 @@
    The ~id~ and ~current_label~ attributes need to be specified for each file.
 
    #+NAME: state
-   | Variable        | Type  | Dimensions    | Description                                                                                 |
+   | Variable        | Type    | Dimensions    | Description                                                                                 |
-   |-----------------+-------+---------------+---------------------------------------------------------------------------------------------|
+   |-----------------+---------+---------------+---------------------------------------------------------------------------------------------|
-   | ~num~           | ~dim~ |               | Number of states (including the ground state)                                               |
+   | ~num~           | ~dim~   |               | Number of states (including the ground state)                                               |
-   | ~id~            | ~int~ |               | Index of the current state (0 is ground state)                                              |
+   | ~id~            | ~index~ |               | Index of the current state (0 is ground state)                                              |
-   | ~current_label~ | ~str~ |               | Label of the current state                                                                  |
+   | ~energy~        | ~float~ |               | Energy of the current state                                                                 |
-   | ~label~         | ~str~ | ~(state.num)~ | Labels of all states                                                                        |
+   | ~current_label~ | ~str~   |               | Label of the current state                                                                  |
-   | ~file_name~     | ~str~ | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for other states) |
+   | ~label~         | ~str~   | ~(state.num)~ | Labels of all states                                                                        |
+   | ~file_name~     | ~str~   | ~(state.num)~ | Names of the TREXIO files linked to the current one (i.e. containing data for other states) |
 
    #+CALL: json(data=state, title="state")
 
@@ -204,11 +205,12 @@
    :results:
    #+begin_src python :tangle trex.json
        "state": {
-                     "num" : [ "dim", []              ]
+                     "num" : [ "dim"  , []              ]
-         ,            "id" : [ "int", []              ]
+         ,            "id" : [ "index", []              ]
-         , "current_label" : [ "str", []              ]
+         ,        "energy" : [ "float", []              ]
-         ,         "label" : [ "str", [ "state.num" ] ]
+         , "current_label" : [ "str"  , []              ]
-         ,     "file_name" : [ "str", [ "state.num" ] ]
+         ,         "label" : [ "str"  , [ "state.num" ] ]
+         ,     "file_name" : [ "str"  , [ "state.num" ] ]
        } ,
    #+end_src
    :end: