Fixed #48

2025-01-03 01:56:18 +01:00 · 2021-10-14 21:40:14 +02:00 · 2021-10-14 21:40:14 +02:00 · 2587a046de
commit 2587a046de
parent 08f13d29b4
11 changed files with 88 additions and 27 deletions
--- a/.github/workflows/test-build.yml
+++ b/.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
--- a/.github/workflows/vfc_test_workflow.yml
+++ b/.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

--- a/Makefile.am
+++ b/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
--- a/org/qmckl_ao.org
+++ b/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

--- a/org/qmckl_distance.org
+++ b/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
--- a/org/qmckl_electron.org
+++ b/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)
--- a/org/qmckl_jastrow.org
+++ b/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);
--- a/org/qmckl_memory.org
+++ b/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

--- a/org/qmckl_mo.org
+++ b/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);
--- a/org/qmckl_nucleus.org
+++ b/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)
--- a/vfc_tests_config.json
+++ b/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",