Fixed #48

.github/workflows/test-build.yml

@@ -14,11 +14,12 @@ jobs:
 
     steps:
     - uses: actions/checkout@v2
+
     - name: Install dependencies
       run: sudo apt-get install emacs autoconf libhdf5-dev
+
     - name: Install trexio
       run: |
-        # 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
@@ -26,24 +27,28 @@ jobs:
         ./configure --prefix=/usr
         make -j 8
         sudo make install
+
     - name: Build
       run: |
         ./autogen.sh
         QMCKL_DEVEL=1 ./configure --enable-silent-rules --enable-maintainer-mode --enable-debug
         make -j 8
+
     - name: Run test
       run: |
         make -j check
-        ldd tests/test_qmckl_ao
+
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2
       with:
         name: test-report
         path: test-suite.log
+
     - name: Dist test
       run: |
         make distcheck
+
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2

.github/workflows/vfc_test_workflow.yml

@@ -27,6 +27,16 @@ jobs:
           apt update
           apt -y install emacs pkg-config
 
+      - name: Install trexio
+        run: |
+          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
+
       - name: Run tests
         run: vfc_ci test -g -r
 

Makefile.am

@@ -30,10 +30,6 @@
 # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
-if VFC_CI
-AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
-endif
-
 ACLOCAL_AMFLAGS = -I m4
 
 VERSION_MAJOR   = @VERSION_MAJOR@
@@ -41,7 +37,7 @@ VERSION_MINOR   = @VERSION_MINOR@
 VERSION_PATCH   = @VERSION_PATCH@
 
 SUBDIRS =
-CLEANFILES = qmckl.mod qmckl_probes_f.mod
+CLEANFILES = qmckl.mod qmckl_verificarlo_f.mod
 EXTRA_DIST =
 
 pkgconfigdir = $(libdir)/pkgconfig
@@ -56,7 +52,6 @@ test_qmckl_fo = tests/qmckl_f.o
 src_qmckl_f   = src/qmckl_f.f90
 src_qmckl_fo  = src/qmckl_f.o
 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 = $(datadir)/qmckl/fortran/
@@ -68,7 +63,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR="\"$(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)
+src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)
 
 export qmckl_f qmckl_h srcdir
 
@@ -99,15 +94,6 @@ $(src_qmckl_fo): $(src_qmckl_f)
 $(src_qmckl_f): $(srcdir)/$(qmckl_f)
 	cp $(srcdir)/$(qmckl_f) $(src_qmckl_f)
 
-src/qmckl_probes.c:
-	cp $(srcdir)/tools/qmckl_probes.c $(srcdir)/src/qmckl_probes.c
-
-src/qmckl_probes.h:
-	cp $(srcdir)/tools/qmckl_probes.h $(srcdir)/src/qmckl_probes.h
-
-src/qmckl_probes_f.f90:
-	cp $(srcdir)/tools/qmckl_probes_f.f90 $(srcdir)/src/qmckl_probes_f.f90
-
 share/doc/qmckl/html/index.html: share/doc/qmckl/html/README.html
 	$(ln_s_verbose)cd share/doc/qmckl/html/ && \
         rm -rf index.html && \
@@ -122,6 +108,11 @@ doc: html text
 
 if QMCKL_DEVEL
 
+
+if VFC_CI
+AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
+endif
+
 dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)
 
 BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests)
@@ -151,7 +142,7 @@ export_verbose_0 = @echo "  DOC      $@";
 
 tangle_verbose   = $(tangle_verbose_@AM_V@)
 tangle_verbose_  = $(tangle_verbose_@AM_DEFAULT_V@)
-tangle_verbose_0 = @echo "  TANGLE   $<";
+tangle_verbose_0 = @echo "  ORG      $<";
 
 cat_h_verbose   = $(cat_h_verbose_@AM_V@)
 cat_h_verbose_  = $(cat_h_verbose_@AM_DEFAULT_V@)
@@ -190,7 +181,6 @@ cppcheck.out: $(qmckl_h)
           --language=c --std=c99 -rp --platform=unix64  \
           -I../include *.c *.h 2>../$@
 
-
 .PHONY: cppcheck
 
 endif

org/qmckl_ao.org

@@ -46,6 +46,12 @@ gradients and Laplacian of the atomic basis functions.
   #+end_src
 
 
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_AO_HPF
+#define QMCKL_AO_HPF
+
+  #+end_src
+
   #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_AO_HPT
 #define QMCKL_AO_HPT
@@ -4168,6 +4174,10 @@ assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
 #endif
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
   #+begin_src c :tangle (eval c_test)
     rc = qmckl_context_destroy(context);
@@ -4177,7 +4187,7 @@ assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
 }
   #+end_src
 
-**✸ Compute file names
+*** Compute file names
     #+begin_src emacs-lisp
 ; The following is required to compute the file names
 

org/qmckl_distance.org

@@ -288,7 +288,7 @@ end function qmckl_distance_sq_f
 integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
 
   use qmckl
-  use qmckl_probes_f
+  use qmckl_verificarlo_f
   use iso_c_binding
 
   implicit none
@@ -720,7 +720,7 @@ end function qmckl_distance_f
 integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
 
   use qmckl
-  use qmckl_probes_f
+  use qmckl_verificarlo_f
   use iso_c_binding
 
   implicit none

org/qmckl_electron.org

@@ -18,6 +18,11 @@ up-spin and down-spin electrons, and the electron coordinates.
 #include <stdbool.h>
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_ELECTRON_HPF
+#define QMCKL_ELECTRON_HPF
+  #+end_src
+
   #+begin_src c :tangle (eval c_test) :noweb yes
 #include "qmckl.h"
 #include <assert.h>
@@ -2408,6 +2413,10 @@ assert (rc == QMCKL_SUCCESS);
 #endif
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
   #+begin_src c :tangle (eval c_test)
   if (qmckl_context_destroy(context) != QMCKL_SUCCESS)

org/qmckl_jastrow.org

@@ -13,6 +13,11 @@ these factors along with their derivatives.
 #+end_src
 
 
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_JASTROW_HPF
+#define QMCKL_JASTROW_HPF
+  #+end_src
+
   #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_JASTROW_HPT
 #define QMCKL_JASTROW_HPT
@@ -5469,6 +5474,10 @@ assert(fabs(factor_een_deriv_e[0][0] + 0.0005481671107226865) < 1e-12);
 #endif
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
   #+begin_src c :tangle (eval c_test)
     rc = qmckl_context_destroy(context);

org/qmckl_memory.org

@@ -41,6 +41,11 @@ int main() {
   #+end_src
 
 
+  #+begin_src c :tangle (eval h_private_func) :noweb yes
+#ifndef QMCKL_MEMORY_HPF
+#define QMCKL_MEMORY_HPF
+  #+end_src
+
   #+begin_src c :tangle (eval h_private_type) :noweb yes
 #ifndef QMCKL_MEMORY_HPT
 #define QMCKL_MEMORY_HPT
@@ -273,6 +278,11 @@ assert(rc == QMCKL_SUCCESS);
 
 * End of files                                                     :noexport:
 
+  #+begin_src c :comments org :tangle (eval h_private_func)
+#endif
+
+  #+end_src
+
   #+begin_src c :comments org :tangle (eval h_private_type)
 #endif
 

org/qmckl_mo.org

@@ -21,6 +21,11 @@ function to calculate the MOs.
   #+end_src
 
 
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_MO_HPF
+#define QMCKL_MO_HPF
+  #+end_src
+
   #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_MO_HPT
 #define QMCKL_MO_HPT
@@ -843,6 +848,10 @@ printf("\n");
 #endif
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
   #+begin_src c :tangle (eval c_test)
     rc = qmckl_context_destroy(context);

org/qmckl_nucleus.org

@@ -10,6 +10,11 @@ All the data relative to the molecular geometry is described here.
 #+end_src
 
 
+  #+begin_src c :tangle (eval h_private_func)
+#ifndef QMCKL_NUCLEUS_HPF
+#define QMCKL_NUCLEUS_HPF
+  #+end_src
+
   #+begin_src c :tangle (eval h_private_type)
 #ifndef QMCKL_NUCLEUS_HPT
 #define QMCKL_NUCLEUS_HPT
@@ -1138,6 +1143,10 @@ assert(rep - 318.2309879436158 < 1.e-10);
 #endif
   #+end_src
 
+  #+begin_src c :tangle (eval h_private_func)
+#endif
+  #+end_src
+
 *** Test
   #+begin_src c :tangle (eval c_test)
   if (qmckl_context_destroy(context) != QMCKL_SUCCESS)

vfc_tests_config.json

@@ -1,5 +1,5 @@
 {
-    "make_command": "./ci_install.sh",
+    "make_command": "tools/ci_install.sh",
     "executables": [
         {
             "executable": "tests/test_qmckl_distance",