diff --git a/README.html b/README.html index f4aadec..432b903 100644 --- a/README.html +++ b/README.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREXIO source code documentation @@ -347,7 +347,7 @@ and bug reports should be submitted at

Author: TREX-CoE

-

Created: 2022-01-24 Mon 17:22

+

Created: 2022-01-25 Tue 15:19

Validate

diff --git a/examples.html b/examples.html index 082ee51..5f2bfaf 100644 --- a/examples.html +++ b/examples.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Examples @@ -333,24 +333,24 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 Accessing sparse quantities

+
+

1 Accessing sparse quantities

-
-

1.1 Fortran

+
+

1.1 Fortran

program print_energy
@@ -411,8 +411,8 @@ One needs to read from the TREXIO file:
-
-

1.1.1 Declare Temporary variables

+
+

1.1.1 Declare Temporary variables

integer                       :: i, j, k, l, m
@@ -427,8 +427,8 @@ One needs to read from the TREXIO file:
-
-

1.1.2 Obtain the name of the TREXIO file from the command line, and open it for reading

+
+

1.1.2 Obtain the name of the TREXIO file from the command line, and open it for reading

call getarg(1, filename)
@@ -444,8 +444,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
-
-

1.1.3 Read the nuclear repulsion energy

+
+

1.1.3 Read the nuclear repulsion energy

rc = trexio_read_nucleus_repulsion(f, E_nn)
@@ -459,8 +459,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
-
-

1.1.4 Read the number of molecular orbitals

+
+

1.1.4 Read the number of molecular orbitals

rc = trexio_read_mo_num(f, n)
@@ -474,8 +474,8 @@ f = trexio_open (filename, 'r', TREXIO_HDF5
-
-

1.1.5 Allocate memory

+
+

1.1.5 Allocate memory

allocate( D(n,n), h0(n,n) )
@@ -487,8 +487,8 @@ W(:,:,:,:) = 0.d0
-
-

1.1.6 Read one-electron quantities

+
+

1.1.6 Read one-electron quantities

rc = trexio_has_mo_1e_int_core_hamiltonian(f)
@@ -520,8 +520,8 @@ rc = trexio_read_rdm_1e(f, D)
-
-

1.1.7 Read two-electron quantities

+
+

1.1.7 Read two-electron quantities

Reading is done with OpenMP. Each thread reads its own buffer, and @@ -537,8 +537,8 @@ to be protected in the critical section when modified.

-
-
1.1.7.1 Electron repulsion integrals
+
+
1.1.7.1 Electron repulsion integrals
rc = trexio_has_mo_2e_int_eri(f)
@@ -587,8 +587,8 @@ icount = BUFSIZE
-
-
1.1.7.2 Reduced density matrix
+
+
1.1.7.2 Reduced density matrix
rc = trexio_has_rdm_2e(f)
@@ -632,8 +632,8 @@ icount = bufsize
-
-

1.1.8 Compute the energy

+
+

1.1.8 Compute the energy

When the orbitals are real, we can use @@ -679,8 +679,8 @@ E = E + E_nn

-
-

1.1.9 Terminate

+
+

1.1.9 Terminate

  deallocate( D, h0, G, W )
@@ -695,7 +695,7 @@ E = E + E_nn

Author: TREX-CoE

-

Created: 2022-01-24 Mon 17:22

+

Created: 2022-01-25 Tue 15:19

Validate

diff --git a/index.html b/index.html index f4aadec..432b903 100644 --- a/index.html +++ b/index.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREXIO source code documentation @@ -347,7 +347,7 @@ and bug reports should be submitted at

Author: TREX-CoE

-

Created: 2022-01-24 Mon 17:22

+

Created: 2022-01-25 Tue 15:19

Validate

diff --git a/templator_front.html b/templator_front.html index 58539b6..7f764a5 100644 --- a/templator_front.html +++ b/templator_front.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Front end API @@ -333,151 +333,159 @@ for the JavaScript code in this tag.

Table of Contents

+ +
  • 4. General helper functions + +
    • +
  • 5. Fortran helper/wrapper functions
    • -
    -

    1 Coding conventions

    +
    +

    1 Coding conventions

    • integer types will be defined using types given in stdint.h
      • @@ -492,8 +500,8 @@ for the JavaScript code in this tag.
    -
    -

    1.1 Memory allocation

    +
    +

    1.1 Memory allocation

    Memory allocation of structures can be facilitated by using the @@ -528,8 +536,8 @@ The maximum string size for the filenames is 4096 characters.

    -
    -

    2 Front end

    +
    +

    2 Front end

    All calls to TREXIO are thread-safe. @@ -537,10 +545,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.

    -
    -

    2.1 Error handling

    +
    +

    2.1 Error handling

    - +
    @@ -737,6 +745,12 @@ TREXIO front end is modular, which simplifies implementation of new back ends. + + + + + +
    31 'Possible integer overflow'
    TREXIO_SAFE_MODE32'Unsafe operation in safe mode'
    @@ -781,8 +795,8 @@ and the corresponding message are not propagated to the source code.
    -
    -

    2.1.1 Decoding errors

    +
    +

    2.1.1 Decoding errors

    The trexio_string_of_error converts an exit code into a string. The @@ -808,8 +822,8 @@ and the corresponding message are not propagated to the source code.

    -
    -
    2.1.1.1 C source code
    +
    +
    2.1.1.1 C source code
    const char*
@@ -906,6 +920,9 @@ and the corresponding message are not propagated to the source code.
   case TREXIO_INT_SIZE_OVERFLOW:
     return "Possible integer overflow";
     break;
+  case TREXIO_SAFE_MODE:
+    return "Unsafe operation in safe mode";
+    break;
   }
   return "Unknown error";
 }
@@ -920,8 +937,8 @@ and the corresponding message are not propagated to the source code.
    -
    -
    2.1.1.2 Fortran interface
    +
    +
    2.1.1.2 Fortran interface
    interface
@@ -937,8 +954,8 @@ and the corresponding message are not propagated to the source code.
    -
    -
    2.1.1.3 Python interface
    +
    +
    2.1.1.3 Python interface
    class Error(Exception):
@@ -977,8 +994,8 @@ and the corresponding message are not propagated to the source code.
    -
    -

    2.2 Back ends

    +
    +

    2.2 Back ends

    TREXIO has several back ends: @@ -1002,8 +1019,8 @@ lines that correspond to the TREXIO_JSON back end (not implemented

    -
    -

    2.2.1 C

    +
    +

    2.2.1 C

    typedef int32_t back_end_t;
@@ -1051,8 +1068,8 @@ This is useful due to the fact that HDF5 back end can be disabled at configure s
    -
    -

    2.2.2 Fortran

    +
    +

    2.2.2 Fortran

      integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0
@@ -1092,8 +1109,8 @@ consistency, in version 2.2 it was renamed trexio_has_back_end.
    -
    -

    2.2.3 Python

    +
    +

    2.2.3 Python

    # define TREXIO back ends
@@ -1107,8 +1124,8 @@ consistency, in version 2.2 it was renamed trexio_has_back_end.
    -
    -

    2.3 Read/write behavior

    +
    +

    2.3 Read/write behavior

    Every time a reading function is called, the data is read from the @@ -1136,8 +1153,8 @@ concurrent programs, the behavior is not specified.

    -
    -

    2.4 TREXIO file type

    +
    +

    2.4 TREXIO file type

    trexio_s is the the main type for TREXIO files, visible to the users @@ -1171,8 +1188,8 @@ TREXIO files will have as a first argument the TREXIO file handle.

    -
    -

    2.4.1 TREXIOFile Python class

    +
    +

    2.4.1 TREXIOFile Python class

    class File:
@@ -1254,8 +1271,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
    -
    -

    2.5 Polymorphism of the file handle

    +
    +

    2.5 Polymorphism of the file handle

    Polymorphism of the trexio_t type is handled by ensuring that the @@ -1274,8 +1291,8 @@ corresponding types for all back ends can be safely casted to

    -
    -

    2.6 File opening

    +
    +

    2.6 File opening

    trexio_open creates a new TREXIO file or opens existing one. @@ -1290,6 +1307,7 @@ input parameters:

    • 'w' - (write) creates a new file as READWRITE (overwrite existing file)
    • 'r' - (read) opens existing file as READONLY
      • +
    • 'u' - (unsafe) opens existing file as READWRITE with the possibility to overwrite blocks and delete full groups.
  • back_end - integer number (or the corresponding global parameter) specifying the back end
      @@ -1304,7 +1322,7 @@ output:

      -Note: the file_name in TEXT back end actually corresponds to the +Note: the file_name in TEXT back end actually corresponds to the name of the directory where .txt data files are stored. The actual name of each .txt file corresponds to the group name provided in trex.config (e.g. nucleus.txt for nuclei-related @@ -1312,10 +1330,14 @@ data). These names are populated by the generator.py (i.e. they are hard-coded), which is why the user should tend to avoid renaming the .txt data files.

      + +

      +Note: internal consistency is not guaranteed once the file has been modified in 'u' (unsafe) mode. +

    • -
    -

    2.6.1 C

    +
    +

    2.6.1 C

    trexio_t*
@@ -1334,7 +1356,7 @@ renaming the .txt data files.
     return NULL;
   }
 
-  if (mode != 'r' && mode != 'w') {
+  if (mode != 'r' && mode != 'w' && mode != 'u') {
     if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_2;
     return NULL;
   }
@@ -1412,6 +1434,7 @@ renaming the .txt data files.
     break;
 #else
     if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
+    free(result);
     return NULL;
 #endif
 /*
@@ -1444,6 +1467,7 @@ renaming the .txt data files.
     break;
 #else
     if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
+    free(result);
     return NULL;
 #endif
 /*
@@ -1480,6 +1504,7 @@ renaming the .txt data files.
       break;
 #else
       if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
+      free(result);
       return NULL;
 #endif
 
@@ -1487,11 +1512,51 @@ renaming the .txt data files.
   }
 
   if (rc != TREXIO_SUCCESS) {
-    if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR;
+    if (rc_open != NULL) *rc_open = rc;
     free(result);
     return NULL;
   }
 
+
+  /* Mark the file as unsafe upon opening in UNSAFE 'u' mode */
+  if (mode == 'u') {
+
+    rc = trexio_has_metadata_unsafe(result);
+    if (rc == TREXIO_FAILURE) {
+      if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR;
+      free(result);
+      return NULL;
+    }
+
+    if (rc == TREXIO_HAS_NOT) {
+      int64_t unsafe_val = 1;
+      switch (back_end) {
+
+      case TREXIO_TEXT:
+        rc = trexio_text_write_metadata_unsafe(result, unsafe_val);
+        break;
+
+      case TREXIO_HDF5:
+#ifdef HAVE_HDF5
+        rc = trexio_hdf5_write_metadata_unsafe(result, unsafe_val);
+        break;
+#else
+        if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
+        free(result);
+        return NULL;
+#endif
+      }
+    }
+
+    if (rc != TREXIO_SUCCESS) {
+      if (rc_open != NULL) *rc_open = rc;
+      free(result);
+      return NULL;
+    }
+
+  }
+
+
   /* Exit upon success */
   if (rc_open != NULL) *rc_open = TREXIO_SUCCESS;
 
@@ -1502,8 +1567,8 @@ renaming the .txt data files.
    -
    -

    2.6.2 Fortran

    +
    +

    2.6.2 Fortran

    interface
@@ -1521,8 +1586,8 @@ renaming the .txt data files.
    -
    -

    2.6.3 Python

    +
    +

    2.6.3 Python

    def _open(file_name: str, mode: str, back_end: int):
@@ -1570,8 +1635,8 @@ renaming the .txt data files.
    -
    -

    2.6.4 Zero-based versus one-based arrays of indices

    +
    +

    2.6.4 Zero-based versus one-based arrays of indices

    Because arrays are zero-based in Fortran, we need to set a flag to @@ -1605,8 +1670,8 @@ know if we need to shift by 1 arrays of indices.

    -
    -

    2.7 File closing

    +
    +

    2.7 File closing

    trexio_close closes an existing trexio_t file. @@ -1623,8 +1688,8 @@ output:

    -
    -

    2.7.1 C

    +
    +

    2.7.1 C

    trexio_exit_code
@@ -1705,8 +1770,8 @@ output:
    -
    -

    2.7.2 Fortran

    +
    +

    2.7.2 Fortran

    interface
@@ -1721,8 +1786,8 @@ output:
    -
    -

    2.7.3 Python

    +
    +

    2.7.3 Python

    def _close(trexio_file):
@@ -1743,8 +1808,8 @@ output:
    -
    -

    2.8 File existence

    +
    +

    2.8 File existence

    trexio_inquire check whether TREXIO file exists. @@ -1781,8 +1846,8 @@ You can see examples of both functionalities in test_f.f90 (search

    -
    -

    2.8.1 C

    +
    +

    2.8.1 C

    trexio_exit_code
@@ -1812,8 +1877,8 @@ You can see examples of both functionalities in test_f.f90  (search
    -
    -

    2.8.2 Fortran

    +
    +

    2.8.2 Fortran

    The function below is a C binding. @@ -1833,8 +1898,8 @@ The front end Fortran function for trexio_inquire can be found in t

    -
    -

    2.8.3 Python

    +
    +

    2.8.3 Python

    def _inquire(file_name: str) -> bool:
@@ -1854,12 +1919,12 @@ The front end Fortran function for trexio_inquire can be found in t
    -
    -

    3 Templates for front end

    +
    +

    3 Templates for front end

    -
    -

    3.1 Description

    +
    +

    3.1 Description

    Consider the following block of trex.json: @@ -2080,12 +2145,12 @@ value will result in TREXIO_INVALID_ARG_2 exit code.

    -
    -

    3.2 Templates for front end has/read/write a single numerical attribute

    +
    +

    3.2 Templates for front end has/read/write a single numerical attribute

    -
    -

    3.2.1 Introduction

    +
    +

    3.2.1 Introduction

    This section concerns API calls related to numerical attributes, @@ -2156,8 +2221,8 @@ namely single value of int/float types.

    -
    -

    3.2.2 C templates for front end

    +
    +

    3.2.2 C templates for front end

    The C templates that correspond to each of the abovementioned @@ -2171,12 +2236,12 @@ precision (see Table above).

    -
    -
    3.2.2.1 Function declarations
    +
    +
    3.2.2.1 Function declarations
    -
    -
    3.2.2.2 Source code for double precision functions
    +
    +
    3.2.2.2 Source code for double precision functions
    trexio_exit_code
@@ -2214,7 +2279,7 @@ precision (see Table above).
 {
   if (file == NULL) return TREXIO_INVALID_ARG_1;
   //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) return TREXIO_ATTR_ALREADY_EXISTS;
+  if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
 
   switch (file->back_end) {
 
@@ -2240,8 +2305,8 @@ precision (see Table above).
    -
    -
    3.2.2.3 Source code for single precision functions
    +
    +
    3.2.2.3 Source code for single precision functions
    trexio_exit_code
@@ -2290,7 +2355,7 @@ precision (see Table above).
 
   if (file == NULL) return TREXIO_INVALID_ARG_1;
   //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) return TREXIO_ATTR_ALREADY_EXISTS;
+  if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
 
   switch (file->back_end) {
 
@@ -2317,8 +2382,8 @@ precision (see Table above).
    -
    -
    3.2.2.4 Source code for default functions
    +
    +
    3.2.2.4 Source code for default functions
    trexio_exit_code
@@ -2373,8 +2438,8 @@ precision (see Table above).
    -
    -

    3.2.3 Fortran templates for front end

    +
    +

    3.2.3 Fortran templates for front end

    The Fortran templates that provide an access to the C API calls from Fortran. @@ -2466,8 +2531,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

    -
    -

    3.2.4 Python templates for front end

    +
    +

    3.2.4 Python templates for front end

    def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None:
@@ -2552,12 +2617,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
    -
    -

    3.3 Templates for front end has/read/write a dataset of numerical data

    +
    +

    3.3 Templates for front end has/read/write a dataset of numerical data

    -
    -

    3.3.1 Introduction

    +
    +

    3.3.1 Introduction

    This section concerns API calls related to datasets. @@ -2639,8 +2704,8 @@ This section concerns API calls related to datasets.

    -
    -

    3.3.2 C templates for front end

    +
    +

    3.3.2 C templates for front end

    The C templates that correspond to each of the abovementioned functions can be found below. @@ -2651,12 +2716,12 @@ The basic (non-suffixed) API call on datasets deals with real(cdouble

    -
    -
    3.3.2.1 Function declarations
    +
    +
    3.3.2.1 Function declarations
    -
    -
    3.3.2.2 Source code for double precision functions
    +
    +
    3.3.2.2 Source code for double precision functions
    trexio_exit_code
@@ -2729,7 +2794,7 @@ The basic (non-suffixed) API call on datasets deals with real(cdouble
   assert(file->back_end < TREXIO_INVALID_BACK_END);
 
   if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
 
   trexio_exit_code rc;
@@ -2819,8 +2884,8 @@ The basic (non-suffixed) API call on datasets deals with real(cdouble
    -
    -
    3.3.2.3 Source code for single precision functions
    +
    +
    3.3.2.3 Source code for single precision functions
    trexio_exit_code
@@ -2904,7 +2969,7 @@ The basic (non-suffixed) API call on datasets deals with real(cdouble
 
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
   if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
   trexio_exit_code rc;
   int64_t $group_dset_dim$ = 0;
@@ -2971,11 +3036,11 @@ The basic (non-suffixed) API call on datasets deals with real(cdouble
    -
    -
    3.3.2.4 Source code for memory-safe functions
    +
    +
    3.3.2.4 Source code for memory-safe functions
    -
    trexio_exit_code rc;
+
    trexio_exit_code rc;
 int64_t $group_dset_dim$ = 0;
 
 /* Error handling for this call is added by the generator */
@@ -3036,7 +3101,7 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
 
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
   if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
 trexio_exit_code rc;
 int64_t $group_dset_dim$ = 0;
@@ -3103,7 +3168,7 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
 
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
   if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
 trexio_exit_code rc;
 int64_t $group_dset_dim$ = 0;
@@ -3131,8 +3196,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
    -
    -
    3.3.2.5 Source code for default functions
    +
    +
    3.3.2.5 Source code for default functions
    trexio_exit_code
@@ -3207,8 +3272,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
    -
    -

    3.3.3 Fortran templates for front end

    +
    +

    3.3.3 Fortran templates for front end

    The Fortran templates that provide an access to the C API calls from Fortran. @@ -3300,8 +3365,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

    -
    -

    3.3.4 Python templates for front end

    +
    +

    3.3.4 Python templates for front end

    def write_$group_dset$(trexio_file, dset_w) -> None:
@@ -3496,12 +3561,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
    -
    -

    3.4 Templates for front end has/read/write a dataset of sparse data

    +
    +

    3.4 Templates for front end has/read/write a dataset of sparse data

    -
    -

    3.4.1 Introduction

    +
    +

    3.4.1 Introduction

    Sparse data structures are used typically for large tensors such as @@ -3662,16 +3727,16 @@ This section concerns API calls related to sparse data structures.

    -
    -

    3.4.2 C templates for front end

    +
    +

    3.4.2 C templates for front end

    -
    -
    3.4.2.1 Function declarations
    +
    +
    3.4.2.1 Function declarations
    -
    -
    3.4.2.2 Source code for default functions
    +
    +
    3.4.2.2 Source code for default functions
    trexio_exit_code trexio_read_safe_$group_dset$(trexio_t* const file,
@@ -3947,8 +4012,8 @@ This section concerns API calls related to sparse data structures.
    -
    -

    3.4.3 Fortran templates for front end

    +
    +

    3.4.3 Fortran templates for front end

    The Fortran templates that provide an access to the C API calls from Fortran. @@ -4049,8 +4114,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

    -
    -

    3.4.4 Python templates for front end

    +
    +

    3.4.4 Python templates for front end

    def write_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int, indices: list, values: list) -> None:
@@ -4271,12 +4336,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
    -
    -

    3.5 Templates for front end has/read/write a dataset of strings

    +
    +

    3.5 Templates for front end has/read/write a dataset of strings

    -
    -

    3.5.1 Introduction

    +
    +

    3.5.1 Introduction

    This section concerns API calls related to datasets of strings. @@ -4316,8 +4381,8 @@ This section concerns API calls related to datasets of strings.

    -
    -

    3.5.2 C templates for front end

    +
    +

    3.5.2 C templates for front end

    First parameter is the TREXIO file handle. Second parameter is the variable to be written/read @@ -4325,12 +4390,12 @@ to/from the TREXIO file (except for trexio_has_ functi

    -
    -
    3.5.2.1 Function declarations
    +
    +
    3.5.2.1 Function declarations
    -
    -
    3.5.2.2 Source code for default functions
    +
    +
    3.5.2.2 Source code for default functions
    trexio_exit_code
@@ -4431,7 +4496,7 @@ to/from the TREXIO file (except for trexio_has_ functi
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
   if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
   if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
   trexio_exit_code rc;
   int64_t $group_dset_dim$ = 0;
@@ -4515,7 +4580,7 @@ to/from the TREXIO file (except for trexio_has_ functi
   if (file  == NULL) return TREXIO_INVALID_ARG_1;
   if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
   if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
-  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS;
+  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;
 
   assert(file->back_end < TREXIO_INVALID_BACK_END);
 
@@ -4580,8 +4645,8 @@ to/from the TREXIO file (except for trexio_has_ functi
    -
    -

    3.5.3 Fortran templates for front end

    +
    +

    3.5.3 Fortran templates for front end

    The Fortran templates that provide an access to the C API calls from Fortran. @@ -4680,8 +4745,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

    -
    -

    3.5.4 Python templates for front end

    +
    +

    3.5.4 Python templates for front end

    def write_$group_dset$(trexio_file, dset_w: list) -> None:
@@ -4797,12 +4862,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
    -
    -

    3.6 Templates for front end has/read/write a single string attribute

    +
    +

    3.6 Templates for front end has/read/write a single string attribute

    -
    -

    3.6.1 Introduction

    +
    +

    3.6.1 Introduction

    This section concerns API calls related to string attributes. @@ -4842,16 +4907,16 @@ This section concerns API calls related to string attributes.

    -
    -

    3.6.2 C templates for front end

    +
    +

    3.6.2 C templates for front end

    -
    -
    3.6.2.1 Function declarations
    +
    +
    3.6.2.1 Function declarations
    -
    -
    3.6.2.2 Source code for default functions
    +
    +
    3.6.2.2 Source code for default functions
    trexio_exit_code
@@ -4894,7 +4959,7 @@ This section concerns API calls related to string attributes.
   if (file == NULL) return TREXIO_INVALID_ARG_1;
   if (str  == NULL) return TREXIO_INVALID_ARG_2;
   if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
-  if (trexio_has_$group_str$(file) == TREXIO_SUCCESS) return TREXIO_ATTR_ALREADY_EXISTS;
+  if (trexio_has_$group_str$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
 
   size_t len_write = strlen(str);
   if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN;
@@ -4955,8 +5020,8 @@ This section concerns API calls related to string attributes.
    -
    -

    3.6.3 Fortran templates for front end

    +
    +

    3.6.3 Fortran templates for front end

    The Fortran templates that provide an access to the C API calls from Fortran. @@ -5036,8 +5101,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

    -
    -

    3.6.4 Python templates for front end

    +
    +

    3.6.4 Python templates for front end

    def write_$group_str$(trexio_file, str_w: str) -> None:
@@ -5125,10 +5190,127 @@ These templates are based on the use of iso_c_binding. Pointers hav
    + +
    +

    3.7 Templates for front end delete an entire group (UNSAFE MODE)

    +
    +
    +
    +

    3.7.1 Introduction

    +
    +

    +This section concerns API calls related to string attributes. +

    + + + + +++ ++ + + + + + + + + + + + + +
    Function nameDescription
    trexio_delete_$group$Delete a given group from the TREXIO file
    +
    -
    -

    4 General helper functions

    +
    +

    3.7.2 C templates for front end

    +
    +
    +
    trexio_exit_code
+trexio_delete_$group$ (trexio_t* const file)
+{
+
+  if (file == NULL) return TREXIO_INVALID_ARG_1;
+  if (file->mode != 'u') return TREXIO_SAFE_MODE;
+
+  switch (file->back_end) {
+
+  case TREXIO_TEXT:
+    return trexio_text_delete_$group$(file);
+
+  case TREXIO_HDF5:
+#ifdef HAVE_HDF5
+    return trexio_hdf5_delete_$group$(file);
+#else
+    return TREXIO_BACK_END_MISSING;
+#endif
+/*
+  case TREXIO_JSON:
+    return trexio_json_delete_$group$(file);
+    break;
+*/
+  }
+
+  return TREXIO_FAILURE;
+}
+
    +
    +
    +
    + +
    +

    3.7.3 Fortran templates for front end

    +
    +

    +The Fortran templates that provide an access to the C API calls from Fortran. +These templates are based on the use of iso_c_binding. Pointers have to be passed by value. +

    + +
    +
    interface
+   integer(trexio_exit_code) function trexio_delete_$group$ (trex_file) bind(C)
+     use, intrinsic :: iso_c_binding
+     import
+     integer(trexio_t), intent(in), value  :: trex_file
+   end function trexio_delete_$group$
+end interface
+
    +
    +
    +
    + +
    +

    3.7.4 Python templates for front end

    +
    +
    +
    def delete_$group$(trexio_file) -> None:
+    """Delete the entire $group$ group from the TREXIO file.
+
+    Parameters:
+
+    trexio_file:
+        TREXIO File object.
+
+    Raises:
+        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
+        - Exception from some other error (e.g. RuntimeError).
+    """
+
+    rc = pytr.trexio_delete_$group$(trexio_file.pytrexio_s)
+    if rc != TREXIO_SUCCESS:
+        raise Error(rc)
+
    +
    +
    +
    +
    +
    +
    +

    4 General helper functions

    This section contains general helper functions like trexio_info. @@ -5145,10 +5327,18 @@ In particular:

  • HDF5_VERSION [string] (optional, only if HAVE_HDF5 is true)
  • TREXIO_GIT_HASH [string]
    • + +

    +trexio_mark_safety checks if the file has been open in UNSAFE mode. +If it was, the metadata_unsafe attribute can be overwritten with the value provided in a second argument of the function. +Since metadata_unsafe is set to 1 (true) upon the first opening of the file in UNSAFE mode, this value is immutable. +However, if the user validated that the file is correct (e.g. using trexio-tools), +then value of the metadata_unsafe attribute can be changed using the aforementioned function. +

    -
    -

    4.1 C

    +
    +

    4.1 C

    trexio_exit_code
@@ -5174,11 +5364,27 @@ In particular:
 }
    + +
    +
    trexio_exit_code
+trexio_mark_safety (trexio_t* const file, const int32_t safety_flag)
+{
+
+ if (file == NULL) return TREXIO_INVALID_ARG_1;
+ /* 1 for true ; 0 for false */
+ if (safety_flag != 0 && safety_flag != 1) return TREXIO_INVALID_ARG_2;
+ /* Cannot mark the file in safe mode */
+ if (file->mode != 'u') return TREXIO_FAILURE;
+
+ return trexio_write_metadata_unsafe(file, safety_flag);
+}
+
    +
    -
    -

    4.2 Fortran

    +
    +

    4.2 Fortran

    interface
@@ -5191,8 +5397,8 @@ In particular:
    -
    -

    4.3 Python

    +
    +

    4.3 Python

    def info():
@@ -5208,8 +5414,8 @@ In particular:
    -
    -

    5 Fortran helper/wrapper functions

    +
    +

    5 Fortran helper/wrapper functions

    The function below adapts the original C-based trexio_open for Fortran. @@ -5361,7 +5567,7 @@ two code are identical, i.e. if the assert statement pass.

    Author: TREX-CoE

    -

    Created: 2022-01-24 Mon 17:22

    +

    Created: 2022-01-25 Tue 15:19

    Validate

    diff --git a/templator_hdf5.html b/templator_hdf5.html index c4d6a29..aedf05b 100644 --- a/templator_hdf5.html +++ b/templator_hdf5.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + HDF5 back end @@ -311,30 +311,23 @@ for the JavaScript code in this tag.

    Table of Contents

    -
    -

    1 HDF5 back end

    +
    +

    1 Template for HDF5 definitions

    -
    -
    -

    1.1 Template for HDF5 definitions

    -
    #define $GROUP$_GROUP_NAME          "$group$"
 #define $GROUP_NUM$_NAME            "$group_num$"
@@ -345,9 +338,9 @@ for the JavaScript code in this tag.
    -
    -

    1.2 Template for HDF5 structures

    -
    +
    +

    2 Template for HDF5 structures

    +
    typedef struct trexio_hdf5_s {
   trexio_t     parent ;
@@ -359,9 +352,9 @@ for the JavaScript code in this tag.
    -
    -

    1.3 Template for HDF5 init/deinit

    -
    +
    +

    3 Template for HDF5 init/deinit

    +
    trexio_exit_code
 trexio_hdf5_inquire(const char* file_name)
@@ -399,6 +392,7 @@ for the JavaScript code in this tag.
       // reading the existing file -> open as RDONLY
       f->file_id = H5Fopen(file->file_name, H5F_ACC_RDONLY, H5P_DEFAULT);
       break;
+    case 'u':
     case 'w':
       // writing the existing file -> open as RDWRITE
       f->file_id = H5Fopen(file->file_name, H5F_ACC_RDWR, H5P_DEFAULT);
@@ -411,6 +405,7 @@ for the JavaScript code in this tag.
     case 'r':
       // reading non-existing file -> error
       return TREXIO_FAILURE;
+    case 'u':
     case 'w':
       // writing non-existing file -> create it
       f->file_id = H5Fcreate(file->file_name, H5F_ACC_EXCL, H5P_DEFAULT, H5P_DEFAULT);
@@ -424,6 +419,7 @@ for the JavaScript code in this tag.
     case 'r':
       f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
       break;
+    case 'u':
     case 'w':
       if (f_exists == 1) {
         f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
@@ -460,9 +456,9 @@ for the JavaScript code in this tag.
    -
    -

    1.4 Template for HDF5 has/read/write the numerical attribute

    -
    +
    +

    4 Template for HDF5 has/read/write a numerical attribute

    +
    trexio_exit_code
 trexio_hdf5_read_$group_num$ (trexio_t* const file, $group_num_dtype_double$* const num)
@@ -501,29 +497,38 @@ for the JavaScript code in this tag.
 
   trexio_hdf5_t* const f = (trexio_hdf5_t*) file;
 
-  /* Write the dimensioning variables */
-  const hid_t dtype = H5Tcopy(H5T_$GROUP_NUM_H5_DTYPE$);
-  const hid_t dspace = H5Screate(H5S_SCALAR);
+  /* Delete the attribute if it exists and if the file is open in UNSAFE mode */
+  if (trexio_hdf5_has_$group_num$(file) == TREXIO_SUCCESS && file->mode == 'u') {
+    herr_t status_del = H5Adelete(f->$group$_group, $GROUP_NUM$_NAME);
+    if (status_del < 0) return TREXIO_FAILURE;
+  }
 
-  const hid_t num_id = H5Acreate(f->$group$_group, $GROUP_NUM$_NAME,
-                                 dtype, dspace, H5P_DEFAULT, H5P_DEFAULT);
-  if (num_id <= 0) {
-    H5Sclose(dspace);
-    H5Tclose(dtype);
+  /* Setup the dataspace */
+  const hid_t dtype_id = H5Tcopy(H5T_$GROUP_NUM_H5_DTYPE$);
+  if (dtype_id <= 0) return TREXIO_INVALID_ID;
+
+  const hid_t dspace_id = H5Screate(H5S_SCALAR);
+  if (dspace_id <= 0) {
+    H5Tclose(dtype_id);
     return TREXIO_INVALID_ID;
   }
 
-  const herr_t status = H5Awrite(num_id, dtype, &(num));
-  if (status < 0) {
-    H5Aclose(num_id);
-    H5Sclose(dspace);
-    H5Tclose(dtype);
-    return TREXIO_FAILURE;
+  const hid_t num_id = H5Acreate(f->$group$_group,
+                                 $GROUP_NUM$_NAME,
+                                 dtype_id, dspace_id,
+                                 H5P_DEFAULT, H5P_DEFAULT);
+  if (num_id <= 0) {
+    H5Sclose(dspace_id);
+    H5Tclose(dtype_id);
+    return TREXIO_INVALID_ID;
   }
 
-  H5Sclose(dspace);
+  const herr_t status = H5Awrite(num_id, dtype_id, &num);
+
+  H5Sclose(dspace_id);
   H5Aclose(num_id);
-  H5Tclose(dtype);
+  H5Tclose(dtype_id);
+  if (status < 0) return TREXIO_FAILURE;
 
   return TREXIO_SUCCESS;
 }
@@ -555,9 +560,9 @@ for the JavaScript code in this tag.
    -
    -

    1.5 Template for HDF5 has/read/write the dataset of numerical data

    -
    +
    +

    5 Template for HDF5 has/read/write a dataset of numerical data

    +
    trexio_exit_code
 trexio_hdf5_read_$group_dset$ (trexio_t* const file, $group_dset_dtype$* const $group_dset$, const uint32_t rank, const uint64_t* dims)
@@ -623,30 +628,41 @@ for the JavaScript code in this tag.
 
   trexio_hdf5_t* f = (trexio_hdf5_t*) file;
 
-  if ( H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) != 1 ) {
-
-    const herr_t status = H5LTmake_dataset(f->$group$_group,
-                                           $GROUP_DSET$_NAME,
-                                           (int) rank, (const hsize_t*) dims,
-                                           H5T_$GROUP_DSET_H5_DTYPE$,
-                                           $group_dset$);
-    if (status < 0) return TREXIO_FAILURE;
-
-  } else {
-
-    hid_t dset_id = H5Dopen(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
-    if (dset_id <= 0) return TREXIO_INVALID_ID;
-
-    const herr_t status = H5Dwrite(dset_id,
-                                   H5T_$GROUP_DSET_H5_DTYPE$,
-                                   H5S_ALL, H5S_ALL, H5P_DEFAULT,
-                                   $group_dset$);
-
-    H5Dclose(dset_id);
-    if (status < 0) return TREXIO_FAILURE;
+  /*
+     Try to delete an existing dataset by unlinking it from the group (UNSAFE mode).
+     NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it,
+     thus reducing the size of the HDF5 file. In practic, this is not always the case.
 
+     Consider using HDF5-native h5repack utility after deleting/overwriting big datasets.
+  */
+  if (H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) == 1 && file->mode == 'u') {
+    herr_t status_del = H5Ldelete(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
+    if (status_del < 0) return TREXIO_FAILURE;
   }
 
+  hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL);
+  if (dspace_id <= 0) return TREXIO_INVALID_ID;
+
+  hid_t dset_id = H5Dcreate (f->$group$_group,
+                             $GROUP_DSET$_NAME,
+                             H5T_$GROUP_DSET_H5_DTYPE$,
+                             dspace_id,
+                             H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
+  if (dset_id <= 0) {
+    H5Sclose(dspace_id);
+    return TREXIO_INVALID_ID;
+  }
+
+  herr_t status = H5Dwrite(dset_id,
+                           H5T_$GROUP_DSET_H5_DTYPE$,
+                           H5S_ALL,
+                           dspace_id,
+                           H5P_DEFAULT,
+                           $group_dset$);
+  H5Dclose(dset_id);
+  H5Sclose(dspace_id);
+  if (status < 0) return TREXIO_FAILURE;
+
   return TREXIO_SUCCESS;
 
 }
@@ -678,9 +694,9 @@ for the JavaScript code in this tag.
    -
    -

    1.6 Template for HDF5 has/read/write the dataset of sparse data

    -
    +
    +

    6 Template for HDF5 has/read/write a dataset of sparse data

    +

    Sparse data is stored using extensible datasets of HDF5. Extensibility is required due to the fact that the sparse data will be written in chunks of user-defined size. @@ -880,9 +896,9 @@ due to the fact that the sparse data will be written in chunks of user-defined s

    -
    -

    1.7 Template for HDF5 has/read/write the dataset of strings

    -
    +
    +

    7 Template for HDF5 has/read/write a dataset of strings

    +
    trexio_exit_code
 trexio_hdf5_read_$group_dset$ (trexio_t* const file, char* const $group_dset$, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len)
@@ -1000,6 +1016,18 @@ due to the fact that the sparse data will be written in chunks of user-defined s
 
   trexio_hdf5_t* f = (trexio_hdf5_t*) file;
 
+  /*
+     Try to delete an existing dataset by unlinking it from the group (UNSAFE mode).
+     NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it,
+     thus reducing the size of the HDF5 file. In practic, this is not always the case.
+
+     Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets.
+  */
+  if (H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) == 1 && file->mode == 'u') {
+    herr_t status_del = H5Ldelete(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
+    if (status_del < 0) return TREXIO_FAILURE;
+  }
+
   herr_t status;
   hid_t dset_id;
 
@@ -1010,49 +1038,30 @@ due to the fact that the sparse data will be written in chunks of user-defined s
   status = H5Tset_size (memtype, H5T_VARIABLE);
   if (status < 0) return TREXIO_FAILURE;
 
-  if ( H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) != 1 ) {
+  hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL);
+  if (dspace <= 0) return TREXIO_INVALID_ID;
 
-    /* code to create dataset */
-    hid_t filetype = H5Tcopy (H5T_FORTRAN_S1);
-    if (filetype <= 0) return TREXIO_INVALID_ID;
+  /* code to create dataset */
+  hid_t filetype = H5Tcopy (H5T_FORTRAN_S1);
+  if (filetype <= 0) return TREXIO_INVALID_ID;
 
-    status = H5Tset_size (filetype, H5T_VARIABLE);
-    if (status < 0) return TREXIO_FAILURE;
+  status = H5Tset_size (filetype, H5T_VARIABLE);
+  if (status < 0) return TREXIO_FAILURE;
 
-    hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL);
-    if (dspace <= 0) return TREXIO_INVALID_ID;
+  dset_id = H5Dcreate (f->$group$_group, $GROUP_DSET$_NAME, filetype, dspace,
+                       H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
+  if (dset_id <= 0) return TREXIO_INVALID_ID;
 
-    dset_id = H5Dcreate (f->$group$_group, $GROUP_DSET$_NAME, filetype, dspace,
-                         H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
-    if (dset_id <= 0) return TREXIO_INVALID_ID;
+  status = H5Dwrite (dset_id, memtype,
+                     H5S_ALL, H5S_ALL, H5P_DEFAULT,
+                     $group_dset$);
 
-    status = H5Dwrite (dset_id, memtype,
-                       H5S_ALL, H5S_ALL, H5P_DEFAULT,
-                       $group_dset$);
+  H5Dclose (dset_id);
+  H5Sclose (dspace);
+  H5Tclose (filetype);
+  H5Tclose (memtype);
 
-    H5Dclose (dset_id);
-    H5Sclose (dspace);
-    H5Tclose (filetype);
-    H5Tclose (memtype);
-
-    if (status < 0) return TREXIO_FAILURE;
-
-  } else {
-
-    dset_id = H5Dopen(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
-    if (dset_id <= 0) return TREXIO_INVALID_ID;
-
-    /* code to write dataset */
-    status = H5Dwrite(dset_id, memtype,
-                      H5S_ALL, H5S_ALL, H5P_DEFAULT,
-                      $group_dset$);
-
-    H5Dclose(dset_id);
-    H5Tclose(memtype);
-
-    if (status < 0) return TREXIO_FAILURE;
-
-  }
+  if (status < 0) return TREXIO_FAILURE;
 
   return TREXIO_SUCCESS;
 
@@ -1085,9 +1094,9 @@ due to the fact that the sparse data will be written in chunks of user-defined s
    -
    -

    1.8 Template for HDF5 has/read/write the string attribute

    -
    +
    +

    8 Template for HDF5 has/read/write a string attribute

    +
    trexio_exit_code
 trexio_hdf5_read_$group_str$ (trexio_t* const file, char* const str, const uint32_t max_str_len)
@@ -1140,8 +1149,13 @@ due to the fact that the sparse data will be written in chunks of user-defined s
 
   trexio_hdf5_t* const f = (trexio_hdf5_t*) file;
 
+  /* Delete the attribute if it exists and if the file is open in UNSAFE mode */
+  if (trexio_hdf5_has_$group_str$(file) == TREXIO_SUCCESS && file->mode == 'u') {
+    herr_t status_del = H5Adelete(f->$group$_group, $GROUP_STR$_NAME);
+    if (status_del < 0) return TREXIO_FAILURE;
+  }
 
-  /* Setup the dataspace */
+  /* Setup the datatype for variable length string */
   const hid_t dtype_id = H5Tcopy(H5T_C_S1);
   if (dtype_id <= 0) return TREXIO_INVALID_ID;
 
@@ -1154,12 +1168,15 @@ due to the fact that the sparse data will be written in chunks of user-defined s
   status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM);
   if (status < 0) return TREXIO_FAILURE;
 
+  /* Setup the dataspace */
   const hid_t dspace_id = H5Screate(H5S_SCALAR);
   if (dspace_id <= 0) return TREXIO_INVALID_ID;
 
   /* Create the $group_str$ attribute of $group$ group */
-  const hid_t str_id = H5Acreate(f->$group$_group, $GROUP_STR$_NAME, dtype_id, dspace_id,
-                       H5P_DEFAULT, H5P_DEFAULT);
+  const hid_t str_id = H5Acreate(f->$group$_group,
+                                 $GROUP_STR$_NAME,
+                                 dtype_id, dspace_id,
+                                 H5P_DEFAULT, H5P_DEFAULT);
 
   if (str_id <= 0) {
     H5Sclose(dspace_id);
@@ -1168,18 +1185,14 @@ due to the fact that the sparse data will be written in chunks of user-defined s
   }
 
   status = H5Awrite(str_id, dtype_id, str);
-  if (status < 0) {
-    H5Aclose(str_id);
-    H5Sclose(dspace_id);
-    H5Tclose(dtype_id);
-    return TREXIO_FAILURE;
-  }
 
   H5Aclose(str_id);
   H5Sclose(dspace_id);
   H5Tclose(dtype_id);
-  return TREXIO_SUCCESS;
 
+  if (status < 0) return TREXIO_FAILURE;
+
+  return TREXIO_SUCCESS;
 }
    @@ -1208,9 +1221,50 @@ due to the fact that the sparse data will be written in chunks of user-defined s
    -
    -

    1.9 Helper functions

    -
    +
    +

    9 Template for HDF5 delete a group (UNSAFE mode)

    +
    +

    +Note: in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected +and the associated memory was not necessarily freed (see this StackOverflow discussion for example). +Nevertheless, some space might remain occupied even after deleting the associated object in recent version. +To take the best use of the deleted file space, we recommend to write the deleted group within the same session +(i.e. before closing the TREXIO file). +

    + +

    +In principle, one can use HDF5-provided h5repack binary, which copies all existing objects from one file into another. +Thus, any corrupted/lost file space will remain in the first file. The use of h5repack is highly encouraged. +

    + +
    +
    trexio_exit_code
+trexio_hdf5_delete_$group$ (trexio_t* const file)
+{
+  if (file == NULL) return TREXIO_INVALID_ARG_1;
+
+  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
+
+  // delete the link to the existing group: this should free the associated space
+  H5Gclose(f->$group$_group);
+  f->$group$_group = 0;
+  herr_t status = H5Ldelete(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
+  if (status < 0) return TREXIO_FAILURE;
+
+  // re-create the group (with the new link ?)
+  f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
+  if (f->$group$_group <= 0L) return TREXIO_INVALID_ID;
+
+  return TREXIO_SUCCESS;
+}
+
    +
    +
    +
    + +
    +

    10 Helper functions

    +
    trexio_exit_code
 trexio_hdf5_create_write_dset_sparse (const hid_t group_id,
@@ -1468,10 +1522,9 @@ due to the fact that the sparse data will be written in chunks of user-defined s
    -

    Author: TREX-CoE

    -

    Created: 2022-01-24 Mon 17:22

    +

    Created: 2022-01-25 Tue 15:19

    Validate

    diff --git a/templator_text.html b/templator_text.html index 2100344..0ebe595 100644 --- a/templator_text.html +++ b/templator_text.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TEXT back end @@ -311,28 +311,29 @@ for the JavaScript code in this tag.

    Table of Contents

    -
    -

    1 TEXT back end

    +
    +

    1 TEXT back end

    The "file" produced by the text back end is a directory with one @@ -353,8 +354,8 @@ The file is written when closed, or when the flush function is called.

    -
    -

    1.1 Template for group-related structures in text back end

    +
    +

    1.1 Template for group-related structures in text back end

    typedef struct $group$_s {
@@ -373,8 +374,8 @@ The file is written when closed, or when the flush function is called.
    -
    -

    1.2 Template for general structure in text back end

    +
    +

    1.2 Template for general structure in text back end

    typedef struct trexio_text_s {
@@ -387,8 +388,8 @@ The file is written when closed, or when the flush function is called.
    -
    -

    1.3 Initialize function (constant part)

    +
    +

    1.3 Initialize function (constant part)

    trexio_exit_code
@@ -531,8 +532,8 @@ The file is written when closed, or when the flush function is called.
    -
    -

    1.4 Deinitialize function (templated part)

    +
    +

    1.4 Deinitialize function (templated part)

    trexio_exit_code
@@ -554,8 +555,8 @@ The file is written when closed, or when the flush function is called.
    -
    -

    1.5 Template for text read struct

    +
    +

    1.5 Template for text read a group

    $group$_t*
@@ -847,8 +848,8 @@ trexio_text_read_$group$ (trexio_text_t*
    -
    -

    1.6 Template for text flush struct

    +
    +

    1.6 Template for text flush a group

    trexio_exit_code
@@ -860,12 +861,11 @@ trexio_text_read_$group$ (trexio_text_t* if (file->parent.mode == 'r') return TREXIO_READONLY;
 
   $group$_t* $group$ = file->$group$;
-
   if ($group$ == NULL) return TREXIO_SUCCESS;
 
   if ($group$->to_flush == 0) return TREXIO_SUCCESS;
 
-  assert (file->parent.mode == 'w');
+  assert (file->parent.mode == 'w' || file->parent.mode == 'u');
 
   FILE* f = fopen($group$->file_name, "w");
   if (f == NULL) return TREXIO_INVALID_ARG_1;
@@ -913,8 +913,8 @@ trexio_text_read_$group$ (trexio_text_t*
    -
    -

    1.7 Template for text free memory

    +
    +

    1.7 Template for text free memory

    Memory is allocated when reading. The following function frees memory. @@ -951,6 +951,8 @@ Memory is allocated when reading. The following function frees memory. // END REPEAT GROUP_ATTR_STR FREE ($group$); + file->$group$ = NULL; + return TREXIO_SUCCESS; } @@ -959,8 +961,8 @@ Memory is allocated when reading. The following function frees memory.

    -
    -

    1.8 Template for has/read/write the numerical attribute

    +
    +

    1.8 Template for has/read/write a numerical attribute

    trexio_exit_code
@@ -1023,8 +1025,8 @@ Memory is allocated when reading. The following function frees memory.
    -
    -

    1.9 Template for has/read/write the dataset of numerical data

    +
    +

    1.9 Template for has/read/write a dataset of numerical data

    The group_dset array is assumed allocated with the appropriate size. @@ -1120,8 +1122,8 @@ The group_dset array is assumed allocated with the appropriate size

    -
    -

    1.10 Template for has/read/write the dataset of strings

    +
    +

    1.10 Template for has/read/write a dataset of strings

    The group_dset array is assumed allocated with the appropriate size. @@ -1222,8 +1224,8 @@ The group_dset array is assumed allocated with the appropriate size

    -
    -

    1.11 Template for has/read/write the string attribute

    +
    +

    1.11 Template for has/read/write a string attribute

    trexio_exit_code
@@ -1297,8 +1299,8 @@ The group_dset array is assumed allocated with the appropriate size
    -
    -

    1.12 Template for has/read/write the dataset of sparse data

    +
    +

    1.12 Template for has/read/write the dataset of sparse data

    Each sparse array is stored in a separate .txt file due to the fact that sparse I/O has to be decoupled @@ -1571,11 +1573,40 @@ User provides indices and values of the sparse array as two separate variables.

    + +
    +

    1.13 Template for text delete a group (UNSAFE mode)

    +
    +
    +
    trexio_exit_code
+trexio_text_delete_$group$ (trexio_t* const file)
+{
+  if (file == NULL) return TREXIO_INVALID_ARG_1;
+
+  trexio_text_t* f = (trexio_text_t*) file;
+
+  $group$_t* $group$ = trexio_text_read_$group$(f);
+  if ($group$ == NULL) return TREXIO_FAILURE;
+
+  int rc = remove($group$->file_name);
+  if (rc == -1) return TREXIO_FAILURE;
+
+  $group$->to_flush = 0;
+
+  trexio_exit_code rc_free = trexio_text_free_$group$(f);
+  if (rc_free != TREXIO_SUCCESS) return rc_free;
+
+  return TREXIO_SUCCESS;
+}
+
    +
    +
    +

    Author: TREX-CoE

    -

    Created: 2022-01-24 Mon 17:22

    +

    Created: 2022-01-25 Tue 15:19

    Validate

    diff --git a/trex.html b/trex.html index b96a23b..9441ddd 100644 --- a/trex.html +++ b/trex.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREX Configuration file @@ -333,33 +333,33 @@ for the JavaScript code in this tag.

    Table of Contents

    @@ -409,8 +409,8 @@ fetched using multiple function calls to perform I/O on buffers.

    -
    -

    1 Metadata (metadata group)

    +
    +

    1 Metadata (metadata group)

    As we expect our files to be archived in open-data repositories, we @@ -420,7 +420,7 @@ which have participated to the creation of the file, a list of authors of the file, and a textual description.

    - +
    @@ -482,20 +482,34 @@ authors of the file, and a textual description. + + + + + + +
      Text describing the content of file
    unsafeint 1: true, 0: false
    + +

    +Note: unsafe attribute of the metadata group indicates whether the file has been previously opened with 'u' mode. +It is automatically written in the file upon the first unsafe opening. +If the user has checked that the TREXIO file is valid (e.g. using trexio-tools) after unsafe operations, +then the unsafe attribute value can be manually overwritten (in unsafe mode) from 1 to 0. +

    -
    -

    2 Electron (electron group)

    +
    +

    2 Electron (electron group)

    We consider wave functions expressed in the spin-free formalism, where the number of ↑ and ↓ electrons is fixed.

    - +
    @@ -534,15 +548,15 @@ the number of ↑ and ↓ electrons is fixed. -
    -

    3 Nucleus (nucleus group)

    +
    +

    3 Nucleus (nucleus group)

    The nuclei are considered as fixed point charges. Coordinates are given in Cartesian \((x,y,z)\) format.

    -
    +
    @@ -609,8 +623,8 @@ given in Cartesian \((x,y,z)\) format. -
    -

    4 Effective core potentials (ecp group)

    +
    +

    4 Effective core potentials (ecp group)

    An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the @@ -643,7 +657,7 @@ The functions \(V_{A\ell}\) are parameterized as: See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006 for more info.

    -
    +
    @@ -741,8 +755,8 @@ The latter causes issues when written before ang_mom in the TREXIO

    -
    -

    4.1 Example

    +
    +

    4.1 Example

    For example, consider H2 molecule with the following @@ -805,8 +819,8 @@ power = [

    -
    -

    5 Basis set (basis group)

    +
    +

    5 Basis set (basis group)

    We consider here basis functions centered on nuclei. Hence, we enable @@ -859,7 +873,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\). All the basis set parameters are stored in one-dimensional arrays:

    -
    +
    @@ -953,8 +967,8 @@ All the basis set parameters are stored in one-dimensional arrays:
    -
    -

    5.1 Example

    +
    +

    5.1 Example

    For example, consider H2 with the following basis set (in GAMESS @@ -1032,8 +1046,8 @@ prim_factor =

    -
    -

    6 Atomic orbitals (ao group)

    +
    +

    6 Atomic orbitals (ao group)

    Going from the atomic basis set to AOs implies a systematic @@ -1086,13 +1100,13 @@ shell, as in the GAMESS convention where

    In such a case, one should set the normalization of the shell (in -the Basis set section) to \(\mathcal{N}_{z^2}\), which is the +the Basis set section) to \(\mathcal{N}_{z^2}\), which is the normalization factor of the atomic orbitals in spherical coordinates. The normalization factor of the \(xy\) function which should be introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).

    - +
    @@ -1144,8 +1158,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
    -
    -

    6.1 One-electron integrals (ao_1e_int group)

    +
    +

    6.1 One-electron integrals (ao_1e_int group)

    • \[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}} @@ -1163,7 +1177,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are over atomic orbitals.

      - +
      @@ -1230,8 +1244,8 @@ over atomic orbitals. -
      -

      6.2 Two-electron integrals (ao_2e_int group)

      +
      +

      6.2 Two-electron integrals (ao_2e_int group)

      The two-electron integrals for a two-electron operator \(\hat{O}\) are @@ -1252,7 +1266,7 @@ notation. \mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential -

      +
      @@ -1292,10 +1306,10 @@ notation. -
      -

      7 Molecular orbitals (mo group)

      +
      +

      7 Molecular orbitals (mo group)

      -
      +
      @@ -1361,8 +1375,8 @@ notation.
    -
    -

    7.1 One-electron integrals (mo_1e_int group)

    +
    +

    7.1 One-electron integrals (mo_1e_int group)

    The operators as the same as those defined in the @@ -1370,7 +1384,7 @@ The operators as the same as those defined in the the basis of molecular orbitals.

    - +
    @@ -1437,8 +1451,8 @@ the basis of molecular orbitals. -
    -

    7.2 Two-electron integrals (mo_2e_int group)

    +
    +

    7.2 Two-electron integrals (mo_2e_int group)

    The operators as the same as those defined in the @@ -1446,7 +1460,7 @@ The operators as the same as those defined in the the basis of molecular orbitals.

    -
    +
    @@ -1486,11 +1500,11 @@ the basis of molecular orbitals. -
    -

    8 TODO Slater determinants

    +
    +

    8 TODO Slater determinants

    -
    -

    9 Reduced density matrices (rdm group)

    +
    +

    9 Reduced density matrices (rdm group)

    The reduced density matrices are defined in the basis of molecular @@ -1543,7 +1557,7 @@ The total energy can be computed as: \]

    -
    +
    @@ -1626,7 +1640,7 @@ The total energy can be computed as:

    Author: TREX-CoE

    -

    Created: 2022-01-24 Mon 17:22

    +

    Created: 2022-01-25 Tue 15:19

    Validate