Merge branch 'TREX-CoE:master' into master

.github/workflows/vfc_test_workflow.yml

@@ -25,7 +25,7 @@ jobs:
         run: |
           ln -s /usr/bin/python3 /usr/bin/python
           apt update
-          apt -y install emacs pkg-config wget libhdf5-dev
+          apt -y install emacs pkg-config wget libhdf5-dev libblas-dev liblapack-dev
 
       - name: Install trexio
         run: |
@@ -33,9 +33,10 @@ jobs:
           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
+          ./configure --prefix=/usr CC="gcc-7" FC="gfortran-7"
+          # modify LDFLAGS to include -lhdf5_hl because autoconf sometime fails to detect the HL component
+          make LDFLAGS="-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5_hl"
+          make install
 
       - name: Run tests
         run: vfc_ci test -g -r

autogen.sh

@@ -1,5 +1,5 @@
 #!/bin/bash
 
 export srcdir="."
-${PYTHON} ${srcdir}/tools/build_makefile.py
+python ${srcdir}/tools/build_makefile.py
 autoreconf -i -Wall --no-recursive

configure.ac

@@ -170,10 +170,10 @@ PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
 PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
 
 ## BLAS
-#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
+AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
 
 ## LAPACK
-#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
+AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
 
 # Options.
 
@@ -298,7 +298,7 @@ fi
 #mkl-dynamic-lp64-seq
 
 PKG_LIBS="$PKG_LIBS $LIBS"
-LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
+LIBS="$BLAS_LIBS $LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
 CFLAGS="$CFLAGS $PKG_CFLAGS"
 AC_SUBST([PKG_LIBS])
 AC_SUBST([PKG_CFLAGS])

org/qmckl_determinant.org

@@ -1817,7 +1817,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
   do iwalk = 1, walk_num
     ! Value
     matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
-    res = qmckl_adjoint(context, alpha_num, alpha_num, LDA, matA, det_l)
+    res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
     det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
     det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
     det_value_alpha(iwalk, idet) = det_l
@@ -1948,7 +1948,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
   do iwalk = 1, walk_num
     ! Value
     matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
-    res = qmckl_adjoint(context, beta_num, beta_num, LDA, matA, det_l)
+    res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
     det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
     det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
     det_value_beta(iwalk, idet) = det_l

org/qmckl_tests.org

@@ -60040,7 +60040,6 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
 
 #+END_src
 
-
 * N2
 
   This test is mainly for the Jastrow factor and was supplied by

tools/build_makefile.py

@@ -250,8 +250,8 @@ def main():
     tmp = "EXTRA_DIST += "
     r = subprocess.check_output("git ls-tree --name-only -r HEAD".split())
     for line in r.splitlines():
-       if "share/qmckl/test_data/" in line:
-         tmp += " \\\n   " + line
+       if b"share/qmckl/test_data/" in line:
+         tmp += " \\\n   " + line.decode('utf8')
     tmp += "\n"
     output += tmp.split("\n")