Merge pull request #45 from TREX-CoE/trexio

Trexio
2024-11-19 12:32:40 +01:00 · 2021-10-14 16:49:23 +02:00 · 2021-10-14 16:49:23 +02:00 · f04981edd8
commit f04981edd8
parent 8d190de55a 1e8e91b61b
27 changed files with 69874 additions and 561 deletions
--- a/.github/workflows/test-build.yml
+++ b/.github/workflows/test-build.yml
@ -18,12 +18,14 @@ jobs:
      run: sudo apt-get install emacs autoconf libhdf5-dev
    - name: Install trexio
      run: |
-        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
-        tar -zxf trexio-1.0.0.tar.gz
-        cd trexio-1.0.0
+        # TODO: Update the following link when v1.1 will be released
+        export VERSION=1.1.0
+        wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+        tar -zxf trexio-${VERSION}.tar.gz
+        cd trexio-${VERSION}
        ./configure --prefix=/usr
        make -j 8
-        sudo make install  
+        sudo make install
    - name: Build
      run: |
        ./autogen.sh
@ -34,6 +36,7 @@ jobs:
        make -j check
        ldd tests/test_qmckl_ao
    - name: Archive test log file
+      if: failure()
      uses: actions/upload-artifact@v2
      with:
        name: test-report
@ -41,7 +44,14 @@ jobs:
    - name: Dist test
      run: |
        make distcheck
-
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: dist-report
+        path: test-suite.log
+        
+        
 #  x86_macos:
 #
 #    runs-on: macos-latest
@ -59,9 +69,9 @@ jobs:
 #        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
 #        tar -zxf trexio-1.0.0.tar.gz
 #        cd trexio-1.0.0
-#        ./configure 
+#        ./configure
 #        make -j 8
-#        sudo make install  
+#        sudo make install
 #    - name: Run test
 #      run: |
 #        ./autogen.sh
--- a/Makefile.am
+++ b/Makefile.am
@ -59,10 +59,13 @@ header_tests  = tests/chbrclf.h tests/n2.h
 qmckl_probes_src = src/qmckl_probes.h src/qmckl_probes.c src/qmckl_probes_f.f90


-fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
+fortrandir = $(datadir)/qmckl/fortran/
+
 dist_fortran_DATA = $(qmckl_f)

-AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
+AM_CPPFLAGS  = -I$(srcdir)/src -I$(srcdir)/include
+AM_CPPFLAGS += -DQMCKL_TEST_DIR="\"$(abs_srcdir)/share/qmckl/test_data/\""
+

 lib_LTLIBRARIES = src/libqmckl.la
 src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests) $(qmckl_probes_src)
@ -71,7 +74,7 @@ export qmckl_f qmckl_h srcdir

 CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)

-htmlize_el=share/doc/qmckl/html/htmlize.el
+htmlize_el=$(srcdir)/share/doc/qmckl/html/htmlize.el

 include generated.mk

@ -126,17 +129,17 @@ BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC
 CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests) 

 EXTRA_DIST +=                 \
-    tools/build_doc.sh        \
-    tools/build_makefile.py   \
-    tools/build_qmckl_f.sh    \
-    tools/build_qmckl_h.sh    \
-    tools/config_doc.el       \
-    tools/config_tangle.el    \
-    tools/init.el             \
-    tools/install_htmlize.sh  \
-    tools/lib.org             \
-    tools/tangle.sh           \
-    tools/theme.setup
+    $(srcdir)/tools/build_doc.sh        \
+    $(srcdir)/tools/build_makefile.py   \
+    $(srcdir)/tools/build_qmckl_f.sh    \
+    $(srcdir)/tools/build_qmckl_h.sh    \
+    $(srcdir)/tools/config_doc.el       \
+    $(srcdir)/tools/config_tangle.el    \
+    $(srcdir)/tools/init.el             \
+    $(srcdir)/tools/install_htmlize.sh  \
+    $(srcdir)/tools/lib.org             \
+    $(srcdir)/tools/tangle.sh           \
+    $(srcdir)/tools/theme.setup


 ## Silent
--- a/TODO.org
+++ b/TODO.org
@ -1,48 +0,0 @@
-#+STARTUP: showeverything
-
-* Set up CI on Travis
-* Write tests
-
-* malloc/free : Parameters for accelerators?
-We should define qmckl_malloc and qmckl_free just to give the
-possibility of the HPC implementations to define how they allocate the
-memory (on CPU or GPU, using alternatives to malloc/free, etc).
-A possibility could be to pass the id of a NUMA domain as a parameter of
-qmckl_malloc, where the domain id is something obtained from the
-context.
-
-
-* TRANSA, TRANSB
-* Performance info
-* Benchmark interpolation of basis functions
-* Complex numbers
-* Adjustable number for derivatives (1,2,3)
-
-* Put pictures
-* Make the Makefile part of the documented code ?
-* Put the data-flow graph in the code.
-
-* Verificarlo TODO
-These are installation instructions for
-verificarlo which needs to be moved to 
-an appropriate place at some point.
-** Compilation and Testing
-
-The following steps were required to get
-the verificarlo version up and running on
-an Ubuntu 20.04 laptop.
-
-1. Compilers
-   a. clang - For e.g. clang-7
-   b. flang - For e.g. flang-7 : Care needs to be taken
-                                 that the flang version 
-                                 is compatible with the
-                                 clang version used.
-                                 There are known issues
-                                 with using oneAPI due
-                                 to flang being incompatible
-                                 with oneAPI supplied clang.
-   c. gcc   - For e.g. gcc-7
-
-2. Environment varibales
-   a. VFC_BACKENDS - For e.g. `VFC_BACKENDS="libinterflop_ieee.so"` 
--- a/configure.ac
+++ b/configure.ac
@ -49,9 +49,9 @@ AC_CONFIG_MACRO_DIR([m4])
 VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
 VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
 VERSION_PATCH=`echo ${PACKAGE_VERSION} | cut -d. -f3 | cut -d- -f1`
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_MAJOR, [$VERSION_MAJOR], [major version])
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_MINOR, [$VERSION_MINOR], [minor version])
-AC_DEFINE_UNQUOTED(QMCKL_VERSION_PATCH, [$VERSION_PATCH], [patch version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_MAJOR], [$VERSION_MAJOR], [major version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_MINOR], [$VERSION_MINOR], [minor version])
+AC_DEFINE_UNQUOTED([QMCKL_VERSION_PATCH], [$VERSION_PATCH], [patch version])
 AC_SUBST([VERSION_MAJOR])
 AC_SUBST([VERSION_MINOR])
 AC_SUBST([VERSION_PATCH])
@ -92,12 +92,30 @@ AC_CHECK_LIB([pthread], [pthread_create])
 # OpenMP
 #AC_ARG_WITH(openmp, [AC_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
 #if test "x$with_omp" = xyes; then
-#   AC_DEFINE([USE_OPENMP], [1], [Define to use OpenMP threading.])
+#   AC_DEFINE([HAVE_OPENMP], [1], [Define to use OpenMP threading.])
 #   AX_OPENMP([],
 #    [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
 #   CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
 #fi

+# TREXIO
+
+AC_ARG_WITH(trexio, [AC_HELP_STRING([--without-trexio],[disable support for TREXIO])],
+            with_trexio=$withval, with_trexio=yes)
+
+AS_IF([test "x$with_trexio" != xno], [
+  AC_DEFINE([HAVE_TREXIO], [1], [Define if your have libtrexio])
+  ARGS="${ARGS} trexio"
+  AC_CHECK_LIB([trexio], [trexio_open],
+       [],
+       [AS_IF([test "x$with_trexio" != xcheck],
+       [PKG_CHECK_MODULES([TREXIO], [trexio]) ])
+  ])
+])
+
+PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
+PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
+
 ## BLAS
 #AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])

@ -222,8 +240,9 @@ fi
 #PKG-CONFIG
 #mkl-dynamic-lp64-seq

-LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
-PKG_LIBS="${PKG_LIBS} ${LIBS}"
+PKG_LIBS="$PKG_LIBS $LIBS"
+LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
+CFLAGS="$CFLAGS $PKG_CFLAGS"
 AC_SUBST([PKG_LIBS])
 AC_SUBST([PKG_CFLAGS])
 AC_SUBST([HAS_CPPCHECK])
--- a/include/config.h.in
+++ b/include/config.h.in
@ -1,153 +0,0 @@
-/* include/config.h.in.  Generated from configure.ac by autoheader.  */
-
-/* Define to turn on debugging checks */
-#undef DEBUG
-
-/* Define when using the profiler tool */
-#undef ENABLE_PROF
-
-/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */
-#undef FC_NO_MINUS_C_MINUS_O
-
-/* Define to 1 if you have the <assert.h> header file. */
-#undef HAVE_ASSERT_H
-
-/* Define to 1 if you have the <dlfcn.h> header file. */
-#undef HAVE_DLFCN_H
-
-/* Define to 1 if you have the <errno.h> header file. */
-#undef HAVE_ERRNO_H
-
-/* Define to 1 if you have the <inttypes.h> header file. */
-#undef HAVE_INTTYPES_H
-
-/* Define to 1 if you have the `efence' library (-lefence). */
-#undef HAVE_LIBEFENCE
-
-/* Define to 1 if you have the `m' library (-lm). */
-#undef HAVE_LIBM
-
-/* Define to 1 if you have the `pthread' library (-lpthread). */
-#undef HAVE_LIBPTHREAD
-
-/* Define to 1 if you have the <malloc.h> header file. */
-#undef HAVE_MALLOC_H
-
-/* Define to 1 if you have the <math.h> header file. */
-#undef HAVE_MATH_H
-
-/* Define to 1 if you have the <memory.h> header file. */
-#undef HAVE_MEMORY_H
-
-/* Define to 1 if you have the `memset' function. */
-#undef HAVE_MEMSET
-
-/* Define to 1 if you have the <pthread.h> header file. */
-#undef HAVE_PTHREAD_H
-
-/* Define to 1 if you have the <stdbool.h> header file. */
-#undef HAVE_STDBOOL_H
-
-/* Define to 1 if you have the <stdint.h> header file. */
-#undef HAVE_STDINT_H
-
-/* Define to 1 if you have the <stdio.h> header file. */
-#undef HAVE_STDIO_H
-
-/* Define to 1 if you have the <stdlib.h> header file. */
-#undef HAVE_STDLIB_H
-
-/* Define to 1 if you have the `strerror' function. */
-#undef HAVE_STRERROR
-
-/* Define to 1 if you have the <strings.h> header file. */
-#undef HAVE_STRINGS_H
-
-/* Define to 1 if you have the <string.h> header file. */
-#undef HAVE_STRING_H
-
-/* Define to 1 if you have the <sys/stat.h> header file. */
-#undef HAVE_SYS_STAT_H
-
-/* Define to 1 if you have the <sys/types.h> header file. */
-#undef HAVE_SYS_TYPES_H
-
-/* Define to 1 if you have the <unistd.h> header file. */
-#undef HAVE_UNISTD_H
-
-/* Define to 1 if the system has the type `_Bool'. */
-#undef HAVE__BOOL
-
-/* Define to the sub-directory where libtool stores uninstalled libraries. */
-#undef LT_OBJDIR
-
-/* Define to use debugging malloc/free */
-#undef MALLOC_TRACE
-
-/* Define to 1 if your C compiler doesn't accept -c and -o together. */
-#undef NO_MINUS_C_MINUS_O
-
-/* Name of package */
-#undef PACKAGE
-
-/* Define to the address where bug reports for this package should be sent. */
-#undef PACKAGE_BUGREPORT
-
-/* Define to the full name of this package. */
-#undef PACKAGE_NAME
-
-/* Define to the full name and version of this package. */
-#undef PACKAGE_STRING
-
-/* Define to the one symbol short name of this package. */
-#undef PACKAGE_TARNAME
-
-/* Define to the home page for this package. */
-#undef PACKAGE_URL
-
-/* Define to the version of this package. */
-#undef PACKAGE_VERSION
-
-/* major version */
-#undef QMCKL_VERSION_MAJOR
-
-/* minor version */
-#undef QMCKL_VERSION_MINOR
-
-/* patch version */
-#undef QMCKL_VERSION_PATCH
-
-/* Define to 1 if you have the ANSI C header files. */
-#undef STDC_HEADERS
-
-/* Version number of package */
-#undef VERSION
-
-/* Define for Solaris 2.5.1 so the uint32_t typedef from <sys/synch.h>,
-   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
-   #define below would cause a syntax error. */
-#undef _UINT32_T
-
-/* Define for Solaris 2.5.1 so the uint64_t typedef from <sys/synch.h>,
-   <pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
-   #define below would cause a syntax error. */
-#undef _UINT64_T
-
-/* Define to the type of a signed integer type of width exactly 32 bits if
-   such a type exists and the standard includes do not define it. */
-#undef int32_t
-
-/* Define to the type of a signed integer type of width exactly 64 bits if
-   such a type exists and the standard includes do not define it. */
-#undef int64_t
-
-/* Define to `unsigned int' if <sys/types.h> does not define. */
-#undef size_t
-
-/* Define to the type of an unsigned integer type of width exactly 32 bits if
-   such a type exists and the standard includes do not define it. */
-#undef uint32_t
-
-/* Define to the type of an unsigned integer type of width exactly 64 bits if
-   such a type exists and the standard includes do not define it. */
-#undef uint64_t
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
--- a/org/qmckl_mo.org
+++ b/org/qmckl_mo.org
@ -78,18 +78,17 @@ int main() {

  The following arrays are stored in the context:

-  |---------------------+--------------------+--------------------------------------------------------------|
-  | ~type~              |                    | Gaussian (~'G'~) or Slater (~'S'~)                           |
-  | ~mo_num~            |                    | Number of MOs                                                |
-  | ~coefficient~       | ~[mo_num, ao_num]~ | Orbital coefficients                                         |
+  |---------------+--------------------+----------------------|
+  | ~mo_num~      |                    | Number of MOs        |
+  | ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |

  Computed data:
  
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|
  | ~mo_vgl~      | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions                           |
-  | ~mo_vgl_date~ | ~uint64_t~                        | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
-  |---------------+-----------------------------------+----------------------------------------------------------------------------------------|
+  | ~mo_vgl_date~ | ~uint64_t~              | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
+  |---------------+-------------------------+----------------------------------------------------------------------------------------|

 ** Data structure

@ -103,7 +102,6 @@ typedef struct qmckl_mo_basis_struct {

  int32_t   uninitialized;
  bool      provided;
-  char      type;
 } qmckl_mo_basis_struct;
   #+end_src

@ -115,33 +113,24 @@ typedef struct qmckl_mo_basis_struct {
   this mechanism.

 ** Access functions
-   
-   #+begin_src c :comments org :tangle (eval h_private_func) :exports none
-char      qmckl_get_mo_basis_type             (const qmckl_context context);
-int64_t   qmckl_get_mo_basis_mo_num           (const qmckl_context context);
-double*   qmckl_get_mo_basis_coefficient      (const qmckl_context context);
+
+   #+begin_src c :comments org :tangle (eval h_func) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_mo_num (const qmckl_context context,
+                           int64_t* mo_num);
   #+end_src

-   When all the data for the AOs have been provided, the following
-   function returns ~true~.
-
-   #+begin_src c :comments org :tangle (eval h_func)
-bool      qmckl_mo_basis_provided           (const qmckl_context context);
-   #+end_src
-
-   #+NAME:post
-   #+begin_src c :exports none
-if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-  return NULL;
-}
-   #+end_src
-
-
   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-char qmckl_get_mo_basis_type (const qmckl_context context) {
-
-  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (char) 0;
+qmckl_exit_code
+qmckl_get_mo_basis_mo_num (const qmckl_context context,
+                           int64_t* mo_num)
+{
+   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_get_mo_basis_mo_num",
+                           NULL);
+   return (int64_t) 0;
  }

  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -150,16 +139,37 @@ char qmckl_get_mo_basis_type (const qmckl_context context) {
  int32_t mask = 1;

  if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-    return (char) 0;
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_get_mo_basis_mo_num",
+                           NULL);
  }

-  assert (ctx->mo_basis.type != (char) 0);
-  return ctx->mo_basis.type;
+  assert (ctx->mo_basis.mo_num > (int64_t) 0);
+  ,*mo_num = ctx->mo_basis.mo_num;
+  return QMCKL_SUCCESS;
 }

-int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval h_func) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_coefficient (const qmckl_context context,
+                                double* const coefficient,
+                                const int64_t size_max);
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval c) :exports none
+qmckl_exit_code
+qmckl_get_mo_basis_coefficient (const qmckl_context context,
+                                double* const coefficient,
+                                const int64_t size_max)
+{
  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (int64_t) 0;
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_get_mo_basis_coefficient",
+                           NULL);
  }

  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -167,14 +177,43 @@ int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {

  int32_t mask = 1 << 1;

-  if ( (ctx->mo_basis.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+  if ( (ctx->ao_basis.uninitialized & mask) != 0) {
+    return qmckl_failwith( context,
+                           QMCKL_NOT_PROVIDED,
+                           "qmckl_get_mo_basis_coefficient",
+                           NULL);
  }

-  assert (ctx->mo_basis.mo_num > (int64_t) 0);
-  return ctx->mo_basis.mo_num;
-}
+  if (coefficient == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_get_mo_basis_coefficient",
+                           "NULL pointer");
+  }

+  if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_3,
+                           "qmckl_get_mo_basis_coefficient",
+                           "Array too small. Expected mo_num * ao_num");
+  }
+
+  assert (ctx->mo_basis.coefficient != NULL);
+  memcpy(coefficient, ctx->mo_basis.coefficient,
+         ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
+
+  return QMCKL_SUCCESS;
+}
+   #+end_src
+
+   When all the data for the AOs have been provided, the following
+   function returns ~true~.
+
+   #+begin_src c :comments org :tangle (eval h_func)
+bool qmckl_mo_basis_provided (const qmckl_context context);
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval c) :exports none
 bool qmckl_mo_basis_provided(const qmckl_context context) {

  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -196,12 +235,11 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
   called.

   #+begin_src c :comments org :tangle (eval h_func)
-qmckl_exit_code  qmckl_set_mo_basis_type             (qmckl_context context, const char      t);
 qmckl_exit_code  qmckl_set_mo_basis_mo_num           (qmckl_context context, const int64_t   mo_num);
 qmckl_exit_code  qmckl_set_mo_basis_coefficient      (qmckl_context context, const double  * coefficient);
   #+end_src

-   #+NAME:pre2
+   #+NAME:pre
   #+begin_src c  :exports none
 if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  return QMCKL_NULL_CONTEXT;
@ -210,7 +248,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   #+end_src

-   #+NAME:post2
+   #+NAME:post
   #+begin_src c  :exports none
 ctx->mo_basis.uninitialized &= ~mask;
 ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
@ -223,24 +261,8 @@ return QMCKL_SUCCESS;
   #+end_src

   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-qmckl_exit_code qmckl_set_mo_basis_type(qmckl_context context, const char t) {
-  <<pre2>>
-
-  if (t != 'G' && t != 'S') {
-    return qmckl_failwith( context,
-                           QMCKL_INVALID_ARG_2,
-                           "qmckl_set_mo_basis_type",
-                           NULL);
-  }
-
-  int32_t mask = 1;
-  ctx->mo_basis.type = t;
-
-  <<post2>>
-}
-
 qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
-  <<pre2>>
+  <<pre>>

  if (mo_num <= 0) {
    return qmckl_failwith( context,
@ -249,16 +271,16 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
                           "mo_num <= 0");
  }

-  int32_t mask = 1 << 1;
+  int32_t mask = 1 ;
  ctx->mo_basis.mo_num = mo_num;

-  <<post2>>
+  <<post>>
 }

 qmckl_exit_code  qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
-  <<pre2>>
+  <<pre>>

-  int32_t mask = 1 << 2;
+  int32_t mask = 1 << 1;

  if (ctx->mo_basis.coefficient != NULL) {
    qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
@ -283,7 +305,7 @@ qmckl_exit_code  qmckl_set_mo_basis_coefficient(qmckl_context context, const dou

  ctx->mo_basis.coefficient = new_array;

-  <<post2>>
+  <<post>>
 }

   #+end_src
@ -398,20 +420,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
    }

    qmckl_exit_code rc; 
-    if (ctx->mo_basis.type == 'G') {
-      rc = qmckl_compute_mo_basis_gaussian_vgl(context,
-                                               ctx->ao_basis.ao_num,
-                                               ctx->mo_basis.mo_num,
-                                               ctx->electron.num,
-                                               ctx->mo_basis.coefficient,
-                                               ctx->ao_basis.ao_vgl,
-                                               ctx->mo_basis.mo_vgl);
-    } else {
-      return qmckl_failwith( context,
-                             QMCKL_FAILURE,
-                             "compute_mo_basis_vgl",
-                             "Not yet implemented");
-    } 
+    rc = qmckl_compute_mo_basis_vgl(context,
+                                    ctx->ao_basis.ao_num,
+                                    ctx->mo_basis.mo_num,
+                                    ctx->electron.num,
+                                    ctx->mo_basis.coefficient,
+                                    ctx->ao_basis.ao_vgl,
+                                    ctx->mo_basis.mo_vgl);
    if (rc != QMCKL_SUCCESS) {
      return rc;
    }
@ -425,22 +440,22 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
    
 *** Compute
   :PROPERTIES:
-   :Name:     qmckl_compute_mo_basis_gaussian_vgl
+   :Name:     qmckl_compute_mo_basis_vgl
   :CRetType: qmckl_exit_code
   :FRetType: qmckl_exit_code
   :END:

    #+NAME: qmckl_mo_basis_gaussian_vgl_args
-   | ~qmckl_context~ | ~context~                               | in  | Global state                              |
-   | ~int64_t~       | ~ao_num~                                | in  | Number of AOs                             |
-   | ~int64_t~       | ~mo_num~                                | in  | Number of MOs                             |
-   | ~int64_t~       | ~elec_num~                              | in  | Number of electrons                       |
-   | ~double~        | ~coef_normalized[mo_num][ao_num]~       | in  | AO to MO transformation matrix            |
-   | ~double~        | ~ao_vgl[5][elec_num][ao_num]~ | in  | Value, gradients and Laplacian of the AOs |
-   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
+   | ~qmckl_context~ | ~context~                         | in  | Global state                              |
+   | ~int64_t~       | ~ao_num~                          | in  | Number of AOs                             |
+   | ~int64_t~       | ~mo_num~                          | in  | Number of MOs                             |
+   | ~int64_t~       | ~elec_num~                        | in  | Number of electrons                       |
+   | ~double~        | ~coef_normalized[mo_num][ao_num]~ | in  | AO to MO transformation matrix            |
+   | ~double~        | ~ao_vgl[5][elec_num][ao_num]~     | in  | Value, gradients and Laplacian of the AOs |
+   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~     | out | Value, gradients and Laplacian of the MOs |
    
    #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
+integer function qmckl_compute_mo_basis_vgl_f(context, &
     ao_num, mo_num, elec_num, &
     coef_normalized, ao_vgl, mo_vgl) &
     result(info)
@ -528,14 +543,14 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
     info = QMCKL_FAILURE
   end if
  
-end function qmckl_compute_mo_basis_gaussian_vgl_f
+end function qmckl_compute_mo_basis_vgl_f
    #+end_src

-   #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
+   #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))

   #+RESULTS:
   #+begin_src c :tangle (eval h_func) :comments org
-   qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl (
+   qmckl_exit_code qmckl_compute_mo_basis_vgl (
 	 const qmckl_context context,
 	 const int64_t ao_num,
 	 const int64_t mo_num,
@ -546,11 +561,11 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
   #+end_src


-    #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
+    #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))

    #+RESULTS:
    #+begin_src f90 :tangle (eval f) :comments org :exports none
-    integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl &
+    integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
 	(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
 	bind(C) result(info)

@ -565,15 +580,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
      real    (c_double ) , intent(in)          :: ao_vgl(ao_num,elec_num,5)
      real    (c_double ) , intent(out)         :: mo_vgl(mo_num,elec_num,5)

-      integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f
-      info = qmckl_compute_mo_basis_gaussian_vgl_f &
+      integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
+      info = qmckl_compute_mo_basis_vgl_f &
 	     (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)

-    end function qmckl_compute_mo_basis_gaussian_vgl
+    end function qmckl_compute_mo_basis_vgl
    #+end_src

-
-    
 *** Test

    #+begin_src python :results output :exports none
@ -751,9 +764,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
 assert (rc == QMCKL_SUCCESS);

 /* Set up MO data */
-rc = qmckl_set_mo_basis_type(context, typ);
-assert (rc == QMCKL_SUCCESS);
-
 const int64_t mo_num = chbrclf_mo_num;
 rc = qmckl_set_mo_basis_mo_num(context, mo_num);
 assert (rc == QMCKL_SUCCESS);
@ -827,7 +837,6 @@ printf("\n");
 
     #+end_src

-     
 * End of files                                                     :noexport:

  #+begin_src c :tangle (eval h_private_type)
--- a/org/qmckl_tests.org
+++ b/org/qmckl_tests.org
@ -60058,8 +60058,8 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
 #+BEGIN_example
  2
 N2
- N         0.000000    0.000000    0.000000
- N         0.000000    0.000000    2.059801
+ N         0.000000    0.000000    0.00
+ N         0.000000    0.000000    1.09
 #+END_example

 Nuclear coordinates are stored in atomic units in transposed format.
--- a/org/qmckl_trexio.org
+++ b/org/qmckl_trexio.org
--- a/org/table_of_contents
+++ b/org/table_of_contents
@ -13,3 +13,4 @@ qmckl_distance.org
 qmckl_utils.org
 qmckl_blas.org
 qmckl_tests.org
+qmckl_trexio.org
--- a/share/qmckl/test_data/be2/.lock
+++ b/share/qmckl/test_data/be2/.lock
--- a/share/qmckl/test_data/be2/ao.txt
+++ b/share/qmckl/test_data/be2/ao.txt
@ -0,0 +1,70 @@
+rank_ao_shell 1
+dims_ao_shell 0 30
+rank_ao_normalization 1
+dims_ao_normalization 0 30
+ao_cartesian_isSet 1 
+ao_cartesian 1 
+ao_num_isSet 1 
+ao_num 30 
+ao_shell
+0
+1
+2
+3
+3
+3
+4
+4
+4
+5
+5
+5
+5
+5
+5
+6
+7
+8
+9
+9
+9
+10
+10
+10
+11
+11
+11
+11
+11
+11
+ao_normalization
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.7320508075688767e+00
+  9.9999999999999978e-01
+  1.7320508075688772e+00
+  9.9999999999999978e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.0000000000000000e+00
--- a/share/qmckl/test_data/be2/ao_1e_int.txt
+++ b/share/qmckl/test_data/be2/ao_1e_int.txt
--- a/share/qmckl/test_data/be2/basis.txt
+++ b/share/qmckl/test_data/be2/basis.txt
@ -0,0 +1,236 @@
+rank_basis_nucleus_index 1
+dims_basis_nucleus_index 0 2
+rank_basis_nucleus_shell_num 1
+dims_basis_nucleus_shell_num 0 2
+rank_basis_shell_ang_mom 1
+dims_basis_shell_ang_mom 0 12
+rank_basis_shell_prim_num 1
+dims_basis_shell_prim_num 0 12
+rank_basis_shell_factor 1
+dims_basis_shell_factor 0 12
+rank_basis_shell_prim_index 1
+dims_basis_shell_prim_index 0 12
+rank_basis_exponent 1
+dims_basis_exponent 0 50
+rank_basis_coefficient 1
+dims_basis_coefficient 0 50
+rank_basis_prim_factor 1
+dims_basis_prim_factor 0 50
+basis_num_isSet 1 
+basis_num 12 
+basis_prim_num_isSet 1 
+basis_prim_num 50 
+len_basis_type 9
+basis_type
+Gaussian
+basis_nucleus_index
+0
+6
+basis_nucleus_shell_num
+6
+6
+basis_shell_ang_mom
+0
+0
+0
+1
+1
+2
+0
+0
+0
+1
+1
+2
+basis_shell_prim_num
+9
+9
+1
+4
+1
+1
+9
+9
+1
+4
+1
+1
+basis_shell_factor
+  9.9999971897081508e-01
+  9.9999963111699008e-01
+  1.0000000000000000e+00
+  1.0000002163655846e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+  9.9999971897081508e-01
+  9.9999963111699008e-01
+  1.0000000000000000e+00
+  1.0000002163655846e+00
+  1.0000000000000000e+00
+  1.0000000000000002e+00
+basis_shell_prim_index
+0
+9
+18
+19
+23
+24
+25
+34
+43
+44
+48
+49
+basis_exponent
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  5.8900000000000001e-02
+  3.6190000000000002e+00
+  7.1099999999999997e-01
+  1.9510000000000000e-01
+  6.0179999999999997e-02
+  6.0179999999999997e-02
+  2.3540000000000000e-01
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  2.9400000000000000e+03
+  4.4119999999999999e+02
+  1.0050000000000000e+02
+  2.8430000000000000e+01
+  9.1690000000000005e+00
+  3.1960000000000002e+00
+  1.1590000000000000e+00
+  1.8110000000000001e-01
+  5.8900000000000001e-02
+  5.8900000000000001e-02
+  3.6190000000000002e+00
+  7.1099999999999997e-01
+  1.9510000000000000e-01
+  6.0179999999999997e-02
+  6.0179999999999997e-02
+  2.3540000000000000e-01
+basis_coefficient
+  6.8000000000000005e-04
+  5.2360000000000002e-03
+  2.6606000000000001e-02
+  9.9992999999999999e-02
+  2.6970200000000000e-01
+  4.5146900000000001e-01
+  2.9507400000000000e-01
+  1.2586999999999999e-02
+ -3.7559999999999998e-03
+ -1.2300000000000001e-04
+ -9.6599999999999995e-04
+ -4.8310000000000002e-03
+ -1.9314000000000001e-02
+ -5.3280000000000001e-02
+ -1.2072300000000000e-01
+ -1.3343500000000000e-01
+  5.3076699999999999e-01
+  5.8011699999999999e-01
+  1.0000000000000000e+00
+  2.9111000000000001e-02
+  1.6936499999999999e-01
+  5.1345799999999997e-01
+  4.7933799999999999e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  6.8000000000000005e-04
+  5.2360000000000002e-03
+  2.6606000000000001e-02
+  9.9992999999999999e-02
+  2.6970200000000000e-01
+  4.5146900000000001e-01
+  2.9507400000000000e-01
+  1.2586999999999999e-02
+ -3.7559999999999998e-03
+ -1.2300000000000001e-04
+ -9.6599999999999995e-04
+ -4.8310000000000002e-03
+ -1.9314000000000001e-02
+ -5.3280000000000001e-02
+ -1.2072300000000000e-01
+ -1.3343500000000000e-01
+  5.3076699999999999e-01
+  5.8011699999999999e-01
+  1.0000000000000000e+00
+  2.9111000000000001e-02
+  1.6936499999999999e-01
+  5.1345799999999997e-01
+  4.7933799999999999e-01
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+basis_prim_factor
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  8.5211176837619682e-02
+  7.1150149470514927e+00
+  9.3063008649662049e-01
+  1.8482540845270204e-01
+  4.2486926670212505e-02
+  4.2486926670212505e-02
+  1.3093952423233909e-01
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  2.8455786257606746e+02
+  6.8609889528700521e+01
+  2.2622189630797177e+01
+  8.7749113372175405e+00
+  3.7553599626065184e+00
+  1.7035903455455901e+00
+  7.9610924849766440e-01
+  1.9785586566953522e-01
+  8.5211176837619682e-02
+  8.5211176837619682e-02
+  7.1150149470514927e+00
+  9.3063008649662049e-01
+  1.8482540845270204e-01
+  4.2486926670212505e-02
+  4.2486926670212505e-02
+  1.3093952423233909e-01
--- a/share/qmckl/test_data/be2/electron.txt
+++ b/share/qmckl/test_data/be2/electron.txt
@ -0,0 +1,4 @@
+electron_up_num_isSet 1 
+electron_up_num 4 
+electron_dn_num_isSet 1 
+electron_dn_num 4 
--- a/share/qmckl/test_data/be2/metadata.txt
+++ b/share/qmckl/test_data/be2/metadata.txt
@ -0,0 +1,11 @@
+rank_metadata_code 0
+rank_metadata_author 0
+metadata_code_num_isSet 0 
+metadata_author_num_isSet 0 
+len_metadata_package_version 6
+metadata_package_version
+1.1.0
+len_metadata_description 0
+metadata_description
+metadata_code
+metadata_author
--- a/share/qmckl/test_data/be2/mo.txt
+++ b/share/qmckl/test_data/be2/mo.txt
@ -0,0 +1,854 @@
+rank_mo_coefficient 2
+dims_mo_coefficient 0 28
+dims_mo_coefficient 1 30
+rank_mo_occupation 0
+rank_mo_class 0
+rank_mo_symmetry 0
+mo_num_isSet 1 
+mo_num 28 
+len_mo_type 0
+mo_type
+mo_coefficient
+ -7.0721075166082403e-01
+ -8.4640142220538696e-04
+  2.9398577074268899e-04
+  2.4383493049404299e-10
+  2.2224952220095200e-10
+  2.7989678358100701e-04
+ -2.6329911213756698e-10
+ -2.2904776108994999e-10
+ -4.1344564092538202e-04
+ -5.7269518868910298e-05
+ -1.4534593577561000e-18
+  1.3575686263628201e-11
+ -5.7269518868925802e-05
+  9.2284264952617201e-12
+  1.1453903773783699e-04
+ -7.0721075166061498e-01
+ -8.4640137486997598e-04
+  2.9398147898855202e-04
+ -1.5386527980984601e-10
+ -5.7381766191219903e-11
+ -2.7989467487437902e-04
+  2.0567257857029200e-10
+  1.0069577755683501e-10
+  4.1344292069720498e-04
+ -5.7269890490102097e-05
+  9.4846217292739991e-19
+ -3.1091800440165801e-12
+ -5.7269890490100898e-05
+ -1.8692448451225200e-12
+  1.1453978098020499e-04
+  7.0755922441833596e-01
+  2.3295864170073300e-03
+ -4.5739491884162096e-03
+  1.6792264360620400e-10
+  1.7374668227397101e-10
+ -1.4548032295907600e-03
+ -1.6381999029192999e-10
+ -1.7763418845587500e-10
+  2.4599715411151202e-03
+ -2.7013636561849401e-04
+ -8.6882900914044800e-17
+ -6.5219039915486296e-12
+ -2.7013636561821298e-04
+ -3.3846199538894199e-12
+  5.4027273123671198e-04
+ -7.0755922403196403e-01
+ -2.3295864726529500e-03
+  4.5739492173190099e-03
+ -7.4629646084024303e-11
+ -1.3959225482197400e-10
+ -1.4548034467005500e-03
+  7.5727411712699505e-11
+  1.4538554754373699e-10
+  2.4599717569785502e-03
+  2.7013634642488501e-04
+  8.9010856268087394e-17
+  4.3478623902606402e-13
+  2.7013634642482598e-04
+ -8.3946884468938404e-13
+ -5.4027269284971505e-04
+  1.8814332337444600e-03
+  7.0971366351881204e-01
+ -1.4511148101077900e-01
+  4.8207867186895403e-10
+  7.9122938106352503e-10
+ -1.5746929814788699e-01
+ -5.5078352728447900e-10
+ -9.2179922719884896e-10
+  6.1723070208405902e-02
+ -8.7948100624307603e-03
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+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.7320508075688772e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688776e+00
+  1.7320508075688776e+00
+  1.0000000000000000e+00
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+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.7320508075688774e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  3.8729833462074170e+00
+  2.2360679774997898e+00
+  1.0000000000000000e+00
+  2.2360679774997898e+00
+  2.2360679774997898e+00
+  1.0000000000000000e+00
+  1.0000000000000000e+00
+  2.2360679774997902e+00
+  2.2360679774997898e+00
+  2.2360679774997902e+00
+  3.8729833462074170e+00
+  2.2360679774997898e+00
+  1.0000000000000002e+00
+  2.2360679774997902e+00
+  2.2360679774997902e+00
+  1.0000000000000000e+00
--- a/share/qmckl/test_data/chbrclf/basis.txt
+++ b/share/qmckl/test_data/chbrclf/basis.txt
--- a/share/qmckl/test_data/chbrclf/electron.txt
+++ b/share/qmckl/test_data/chbrclf/electron.txt
@ -0,0 +1,4 @@
+electron_up_num_isSet 1 
+electron_up_num 34 
+electron_dn_num_isSet 1 
+electron_dn_num 34 
--- a/share/qmckl/test_data/chbrclf/metadata.txt
+++ b/share/qmckl/test_data/chbrclf/metadata.txt
@ -0,0 +1,11 @@
+rank_metadata_code 0
+rank_metadata_author 0
+metadata_code_num_isSet 0 
+metadata_author_num_isSet 0 
+len_metadata_package_version 6
+metadata_package_version
+0.3.0
+len_metadata_description 0
+metadata_description
+metadata_code
+metadata_author
--- a/share/qmckl/test_data/chbrclf/mo.txt
+++ b/share/qmckl/test_data/chbrclf/mo.txt
--- a/share/qmckl/test_data/chbrclf/nucleus.txt
+++ b/share/qmckl/test_data/chbrclf/nucleus.txt
@ -0,0 +1,39 @@
+rank_nucleus_charge 1
+dims_nucleus_charge 0 5
+rank_nucleus_coord 2
+dims_nucleus_coord 0 5
+dims_nucleus_coord 1 3
+rank_nucleus_label 1
+dims_nucleus_label 0 5
+nucleus_num_isSet 1 
+nucleus_num 5 
+len_nucleus_point_group 0
+nucleus_point_group
+nucleus_charge
+  6.0000000000000000e+00
+  1.0000000000000000e+00
+  9.0000000000000000e+00
+  1.7000000000000000e+01
+  3.5000000000000000e+01
+nucleus_coord
+  1.0962433534584579e+00
+  8.9070540169738155e-01
+  7.7770922802588915e-01
+  1.1684592373426630e+00
+  1.1256607200533930e+00
+  2.8333703148293430e+00
+  1.4870972977121319e+00
+  3.1196524844787969e+00
+ -3.8554381384115000e-01
+  3.4976638499838888e+00
+ -1.3029208100731819e+00
+ -1.2722203194390641e-01
+ -2.3025745920813350e+00
+ -3.5420270605050352e-01
+ -5.3341299343176142e-02
+nucleus_label
+C
+H
+F
+Cl
+Br
--- a/tools/build_makefile.py
+++ b/tools/build_makefile.py
@ -134,7 +134,7 @@ def main():
                DEPS[fo] += [f90, "$(src_qmckl_fo)"]
            else:
                DEPS[fo]  = [f90, "$(src_qmckl_fo)"]
-                                                        
+
        if "(eval fh_func)" in grep:
            FH_FUNC_FILES += [fh_func]

@ -151,7 +151,7 @@ def main():
            else:
                DEPS[fh_type]  = [tangled]

-        
+
        if "(eval c_test)" in grep:
            C_TEST_FILES += [c_test]

@ -164,7 +164,7 @@ def main():
                TESTS[c_test_x] += [c_test, "$(qmckl_h)"]
            else:
                TESTS[c_test_x]  = [c_test, "$(qmckl_h)"]
-        
+
        if "(eval f_test)" in grep:
            F_TEST_FILES += [f_test]

@ -181,20 +181,20 @@ def main():
    output = ["",
              "## Source files",
              "",
-              "ORG_FILES="+" ".join(ORG_FILES), 
+              "ORG_FILES="+" ".join(ORG_FILES),
              "TANGLED_FILES="+" ".join(TANGLED_FILES),
-              "EXPORTED_FILES="+" ".join(EXPORTED_FILES), 
-              "C_FILES="+" ".join(C_FILES), 
-              "F_FILES="+" ".join(F_FILES), 
-              "C_O_FILES="+" ".join(C_O_FILES), 
-              "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES), 
-              "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES), 
-              "H_FUNC_FILES="+" ".join(H_FUNC_FILES), 
-              "H_TYPE_FILES="+" ".join(H_TYPE_FILES), 
-              "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES), 
-              "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES), 
-              "C_TEST_FILES="+" ".join(C_TEST_FILES), 
-              "F_TEST_FILES="+" ".join(F_TEST_FILES), 
+              "EXPORTED_FILES="+" ".join(EXPORTED_FILES),
+              "C_FILES="+" ".join(C_FILES),
+              "F_FILES="+" ".join(F_FILES),
+              "C_O_FILES="+" ".join(C_O_FILES),
+              "FH_FUNC_FILES="+" ".join(FH_FUNC_FILES),
+              "FH_TYPE_FILES="+" ".join(FH_TYPE_FILES),
+              "H_FUNC_FILES="+" ".join(H_FUNC_FILES),
+              "H_TYPE_FILES="+" ".join(H_TYPE_FILES),
+              "H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES),
+              "H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES),
+              "C_TEST_FILES="+" ".join(C_TEST_FILES),
+              "F_TEST_FILES="+" ".join(F_TEST_FILES),
              "TESTS="+" ".join(TESTS.keys()).replace("$(srcdir)/",""),
              "HTML_FILES="+" ".join(HTML.values()),
              "TEXT_FILES="+" ".join(TEXT.values()),
@ -234,10 +234,17 @@ def main():
        prefix = "tests_" + f.rsplit("/",1)[-1]
        output += [ prefix + "_SOURCES = " + \
                    " ".join(TESTS[f]).replace("$(srcdir)",""),
-                    prefix + "_LDADD   = src/libqmckl.la", 
+                    prefix + "_LDADD   = src/libqmckl.la",
                    prefix + "_LDFLAGS = -no-install",
                    "" ]

+    tmp = "EXTRA_DIST += "
+    for dir in glob("share/qmckl/test_data/*"):
+      for f in glob("%s/*"%(dir)):
+        tmp += " \\\n   "+f
+    tmp += "\n"
+    output += tmp.split("\n")
+
    output+= ["",
              "## Documentation",
              "",