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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00

Merge branch 'master' into work

This commit is contained in:
Anthony Scemama 2022-01-05 08:58:30 +01:00
commit 74f6e85176
6 changed files with 793 additions and 511 deletions

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@ -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

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@ -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

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@ -124,10 +124,10 @@ PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
## BLAS
#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
## LAPACK
#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
# Options.
@ -252,7 +252,7 @@ fi
#mkl-dynamic-lp64-seq
PKG_LIBS="$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])

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@ -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

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@ -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")