mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-19 12:32:40 +01:00
Merge branch 'master' into wf_det_grad_cof
This commit is contained in:
vijay
GitHub
commit
c01e41f87a
68
Makefile.am
68
Makefile.am
@ -30,6 +30,7 @@
|
||||
# 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.
|
||||
|
||||
|
||||
ACLOCAL_AMFLAGS = -I m4
|
||||
|
||||
VERSION_MAJOR = @VERSION_MAJOR@
|
||||
@ -43,7 +44,7 @@ EXTRA_DIST =
|
||||
pkgconfigdir = $(libdir)/pkgconfig
|
||||
pkgconfig_DATA = pkgconfig/qmckl.pc
|
||||
|
||||
qmckl_h = $(srcdir)/include/qmckl.h
|
||||
qmckl_h = include/qmckl.h
|
||||
include_HEADERS = $(qmckl_h)
|
||||
|
||||
qmckl_f = share/qmckl/fortran/qmckl_f.f90
|
||||
@ -53,10 +54,9 @@ src_qmckl_f = src/qmckl_f.f90
|
||||
src_qmckl_fo = src/qmckl_f.o
|
||||
header_tests = tests/chbrclf.h tests/n2.h
|
||||
|
||||
fortrandir = $(datadir)/fortran
|
||||
fortran_DATA = $(qmckl_f)
|
||||
|
||||
fortrandir = $(datadir)/qmckl/fortran/
|
||||
|
||||
dist_fortran_DATA = $(qmckl_f)
|
||||
|
||||
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
|
||||
AM_CPPFLAGS += -DQMCKL_TEST_DIR="\"$(abs_srcdir)/share/qmckl/test_data/\""
|
||||
@ -65,11 +65,9 @@ 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) $(header_tests)
|
||||
|
||||
export qmckl_f qmckl_h srcdir
|
||||
CLEANFILES+=$(test_qmckl_f) $(test_qmckl_fo) $(src_qmckl_f) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o)
|
||||
|
||||
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
|
||||
|
||||
htmlize_el=$(srcdir)/share/doc/qmckl/html/htmlize.el
|
||||
htmlize_el=share/doc/qmckl/html/htmlize.el
|
||||
|
||||
include generated.mk
|
||||
|
||||
@ -81,19 +79,11 @@ ln_s_verbose_0 = @echo " LN_S $<";
|
||||
htmldir = $(docdir)/html
|
||||
dist_html_DATA = $(HTML_FILES) \
|
||||
share/doc/qmckl/html/index.html \
|
||||
$(srcdir)/share/doc/qmckl/html/qmckl.css
|
||||
share/doc/qmckl/html/qmckl.css
|
||||
|
||||
textdir = $(docdir)/text
|
||||
dist_text_DATA = $(TEXT_FILES)
|
||||
|
||||
$(test_qmckl_fo): $(test_qmckl_f)
|
||||
$(test_qmckl_f): $(srcdir)/$(qmckl_f)
|
||||
cp $(srcdir)/$(qmckl_f) $(test_qmckl_f)
|
||||
|
||||
$(src_qmckl_fo): $(src_qmckl_f)
|
||||
$(src_qmckl_f): $(srcdir)/$(qmckl_f)
|
||||
cp $(srcdir)/$(qmckl_f) $(src_qmckl_f)
|
||||
|
||||
share/doc/qmckl/html/index.html: share/doc/qmckl/html/README.html
|
||||
$(ln_s_verbose)cd share/doc/qmckl/html/ && \
|
||||
rm -rf index.html && \
|
||||
@ -113,24 +103,24 @@ if VFC_CI
|
||||
AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
|
||||
endif
|
||||
|
||||
dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)
|
||||
dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) $(qmckl_f) $(test_qmckl_f)
|
||||
|
||||
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)
|
||||
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) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(header_tests)
|
||||
|
||||
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)
|
||||
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)
|
||||
|
||||
EXTRA_DIST += \
|
||||
$(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
|
||||
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
|
||||
|
||||
|
||||
## Silent
|
||||
@ -154,11 +144,17 @@ cat_h_verbose_0 = @echo " HEADER $@";
|
||||
|
||||
SUFFIXES = .f90 .h .org .c _f.f90 _func.h _type.h _private_func.h _private_type.h
|
||||
|
||||
$(qmckl_h): $(H_FUNC_FILES) $(H_TYPE_FILES)
|
||||
$(cat_h_verbose)$(srcdir)/tools/build_qmckl_h.sh
|
||||
$(test_qmckl_f): $(src_qmckl_f)
|
||||
cp $(src_qmckl_f) $(test_qmckl_f)
|
||||
|
||||
$(qmckl_f): $(FH_FUNC_FILES) $(FH_TYPE_FILES)
|
||||
$(cat_h_verbose)$(srcdir)/tools/build_qmckl_f.sh
|
||||
$(qmckl_f): $(src_qmckl_f)
|
||||
cp $(src_qmckl_f) $(qmckl_f)
|
||||
|
||||
$(qmckl_h): $(H_FUNC_FILES) $(H_TYPE_FILES)
|
||||
$(cat_h_verbose)top_builddir=$(top_builddir) srcdir=$(srcdir) qmckl_h=$(qmckl_h) $(srcdir)/tools/build_qmckl_h.sh
|
||||
|
||||
$(src_qmckl_f): $(FH_FUNC_FILES) $(FH_TYPE_FILES)
|
||||
$(cat_h_verbose)top_builddir=$(top_builddir) srcdir=$(srcdir) src_qmckl_f=$(src_qmckl_f) $(srcdir)/tools/build_qmckl_f.sh
|
||||
|
||||
$(htmlize_el):
|
||||
$(srcdir)/tools/install_htmlize.sh $(htmlize_el)
|
||||
@ -168,7 +164,7 @@ tests/chbrclf.h: $(qmckl_h)
|
||||
tests/n2.h: $(qmckl_h)
|
||||
|
||||
generated.mk: $(ORG_FILES)
|
||||
$(PYTHON) $(srcdir)/tools/build_makefile.py
|
||||
top_builddir=$(top_builddir) srcdir=$(srcdir) qmckl_h=$(qmckl_h) src_qmckl_f=$(src_qmckl_f) $(PYTHON) $(srcdir)/tools/build_makefile.py
|
||||
|
||||
cppcheck: cppcheck.out
|
||||
|
||||
|
||||
@ -42,7 +42,7 @@ AC_CONFIG_AUX_DIR(tools)
|
||||
AM_INIT_AUTOMAKE([subdir-objects color-tests parallel-tests silent-rules 1.11])
|
||||
AM_MAINTAINER_MODE()
|
||||
LT_INIT
|
||||
AC_CONFIG_SRCDIR([Makefile.in])
|
||||
AC_CONFIG_SRCDIR([configure.ac])
|
||||
AC_CONFIG_HEADERS([include/config.h])
|
||||
AC_CONFIG_MACRO_DIR([m4])
|
||||
|
||||
|
||||
@ -1,11 +1,20 @@
|
||||
#!/bin/bash
|
||||
# Extracts documentation from an org-mode file.
|
||||
|
||||
set -e
|
||||
# Check required environment variables
|
||||
# ------------------------------------
|
||||
|
||||
srcdir=$PWD
|
||||
if [[ -z ${srcdir} ]] ; then
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
readonly DOCS=${srcdir}/share/doc/qmckl/
|
||||
if [[ -z ${top_builddir} ]] ; then
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
readonly DOCS=${top_builddir}/share/doc/qmckl/
|
||||
readonly ORG=${srcdir}/org/
|
||||
readonly HTMLIZE=${DOCS}/html/htmlize.el
|
||||
readonly CONFIG_DOC=${srcdir}/tools/config_doc.el
|
||||
@ -19,14 +28,18 @@ function extract_doc()
|
||||
html=${DOCS}/html/$(basename ${org%.org}.html)
|
||||
text=${DOCS}/text/$(basename ${org%.org}.txt)
|
||||
|
||||
./tools/missing emacs --batch \
|
||||
--load ${HTMLIZE} \
|
||||
--load ${CONFIG_DOC} \
|
||||
${org} \
|
||||
--load ${CONFIG_TANGLE} \
|
||||
-f org-html-export-to-html \
|
||||
${srcdir}/tools/missing emacs --batch \
|
||||
--load="${HTMLIZE}" \
|
||||
--load="${CONFIG_DOC}" \
|
||||
${org} \
|
||||
--load="../${CONFIG_TANGLE}" \
|
||||
-f org-html-export-to-html \
|
||||
-f org-ascii-export-to-ascii
|
||||
|
||||
rc=$?
|
||||
if [ $rc -ne 0 ] ; then
|
||||
return $rc
|
||||
fi
|
||||
mv ${local_html} ${html}
|
||||
mv ${local_text} ${text}
|
||||
}
|
||||
@ -36,16 +49,16 @@ do
|
||||
exported=${i%.org}.exported
|
||||
exported=$(dirname $exported)/.$(basename $exported)
|
||||
NOW=$(date +"%m%d%H%M.%S")
|
||||
extract_doc ${i} &> $exported
|
||||
extract_doc ${i} &> $exported
|
||||
rc=$?
|
||||
|
||||
# Make log file older than the exported files
|
||||
touch -t ${NOW} $exported
|
||||
|
||||
# Fail if tangling failed
|
||||
if [[ $rc -ne 0 ]] ; then
|
||||
if [ $rc -ne 0 ] ; then
|
||||
cat $exported
|
||||
exit rc
|
||||
exit $rc
|
||||
fi
|
||||
done
|
||||
|
||||
|
||||
@ -56,13 +56,13 @@ def main():
|
||||
fh_func=i+"_fh_func.f90"
|
||||
fh_type=i+"_fh_type.f90"
|
||||
|
||||
ORG_FILES += ["$(srcdir)/"+org]
|
||||
ORG_FILES += [org]
|
||||
TANGLED_FILES += [tangled]
|
||||
EXPORTED_FILES += [exported]
|
||||
DEPS_ORG["$(srcdir)/"+org] = tangled
|
||||
DEPS_DOC["$(srcdir)/"+org] = exported
|
||||
TEXT["$(srcdir)/"+org] = text
|
||||
HTML["$(srcdir)/"+org] = html
|
||||
DEPS_ORG[org] = tangled
|
||||
DEPS_DOC[org] = exported
|
||||
TEXT[org] = text
|
||||
HTML[org] = html
|
||||
|
||||
grep = open(org, "r").read()
|
||||
|
||||
@ -206,7 +206,7 @@ def main():
|
||||
"if QMCKL_DEVEL" ]
|
||||
for f in DEPS_ORG.keys():
|
||||
output += [ DEPS_ORG[f] + ": "+f,
|
||||
"\t$(tangle_verbose)$(srcdir)/tools/tangle.sh "+f,
|
||||
"\t$(tangle_verbose)top_builddir=$(top_builddir) srcdir=$(srcdir) $(srcdir)/tools/tangle.sh "+f,
|
||||
"" ]
|
||||
output += [ "endif",
|
||||
"" ]
|
||||
@ -257,7 +257,7 @@ def main():
|
||||
|
||||
for f in sorted(DEPS_DOC.keys()):
|
||||
output += [ DEPS_DOC[f] + ": " + f + " $(htmlize_el)",
|
||||
"\t$(export_verbose)$(srcdir)/tools/build_doc.sh "+f,
|
||||
"\t$(export_verbose)top_builddir=$(top_builddir) srcdir=$(srcdir) $(srcdir)/tools/build_doc.sh "+f,
|
||||
"" ]
|
||||
output += ["endif"]
|
||||
|
||||
|
||||
@ -1,22 +1,27 @@
|
||||
#!/bin/bash
|
||||
# Script to build the final qmckl_f.f90 file
|
||||
#!/bin/sh
|
||||
# Script to build the final src/qmckl_f.f90 file
|
||||
|
||||
set -e
|
||||
|
||||
# All the produced header files are concatenated in the =qmckl_f.f90=
|
||||
# All the produced header files are concatenated in the =src/qmckl_f.f90=
|
||||
# file, located in the share/qmckl/fortran directory.
|
||||
|
||||
|
||||
# Check required environment variables
|
||||
# ------------------------------------
|
||||
|
||||
if [[ -z ${srcdir} ]] ; then
|
||||
if [ -z ${srcdir} ] ; then
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ -z ${qmckl_f} ]] ; then
|
||||
echo "Error: qmckl_f environment variable is not defined"
|
||||
if [ -z ${top_builddir} ] ; then
|
||||
echo "Error: top_builddir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [ -z ${src_qmckl_f} ] ; then
|
||||
echo "Error: src_qmckl_f environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
@ -25,11 +30,10 @@ fi
|
||||
# Generate Fortran interface file
|
||||
# -------------------------------
|
||||
|
||||
HEADERS_TYPE="${srcdir}/src/qmckl_*_fh_type.f90"
|
||||
HEADERS="${srcdir}/src/qmckl_*_fh_func.f90"
|
||||
HEADERS_TYPE="src/qmckl_*_fh_type.f90"
|
||||
HEADERS="src/qmckl_*_fh_func.f90"
|
||||
|
||||
OUTPUT="${qmckl_f}"
|
||||
cat << EOF > ${OUTPUT}
|
||||
cat << EOF > ${src_qmckl_f}
|
||||
!
|
||||
! ------------------------------------------
|
||||
! QMCkl - Quantum Monte Carlo kernel library
|
||||
@ -78,14 +82,14 @@ EOF
|
||||
|
||||
for i in ${HEADERS_TYPE}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
cat $i >> ${src_qmckl_f}
|
||||
done
|
||||
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
cat $i >> ${src_qmckl_f}
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
cat << EOF >> ${src_qmckl_f}
|
||||
end module qmckl
|
||||
EOF
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#!/bin/bash
|
||||
#!/bin/sh
|
||||
# Script to build the final qmckl.h file
|
||||
|
||||
# All the produced header files are concatenated in the =qmckl.h=
|
||||
@ -11,12 +11,17 @@ set -e
|
||||
# Check required environment variables
|
||||
# ------------------------------------
|
||||
|
||||
if [[ -z ${srcdir} ]] ; then
|
||||
if [ -z ${srcdir} ] ; then
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ -z ${qmckl_h} ]] ; then
|
||||
if [ -z ${top_builddir} ] ; then
|
||||
echo "Error: top_builddir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [ -z ${qmckl_h} ] ; then
|
||||
echo "Error: qmckl_h environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
@ -28,17 +33,15 @@ fi
|
||||
HEADERS=""
|
||||
for i in $(cat ${srcdir}/org/table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_type.h "
|
||||
HEADERS="${HEADERS} ${i%.org}_type.h "
|
||||
done
|
||||
|
||||
for i in $(cat ${srcdir}/org/table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_func.h "
|
||||
HEADERS="${HEADERS} ${i%.org}_func.h "
|
||||
done
|
||||
|
||||
OUTPUT=${qmckl_h}
|
||||
|
||||
cat << EOF > ${OUTPUT}
|
||||
cat << EOF > ${qmckl_h}
|
||||
/*
|
||||
* ------------------------------------------
|
||||
* QMCkl - Quantum Monte Carlo kernel library
|
||||
@ -97,13 +100,13 @@ EOF
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
header=${srcdir}/src/$i
|
||||
if [[ -f $header ]] ; then
|
||||
echo "/* $header */" >> ${OUTPUT}
|
||||
cat $header >> ${OUTPUT}
|
||||
if [ -f $header ] ; then
|
||||
echo "/* $header */" >> ${qmckl_h}
|
||||
cat $header >> ${qmckl_h}
|
||||
fi
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
cat << EOF >> ${qmckl_h}
|
||||
#ifdef __cplusplus
|
||||
}
|
||||
#endif
|
||||
|
||||
@ -9,10 +9,15 @@
|
||||
# The =missing= script is used to check if emacs is present on the system.
|
||||
|
||||
if [[ -z ${srcdir} ]] ; then
|
||||
print "Error: srcdir environment variable is not defined"
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ -z ${top_builddir} ]] ; then
|
||||
echo "Error: srcdir environment variable is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
function tangle()
|
||||
{
|
||||
local org_file=$1
|
||||
@ -24,7 +29,7 @@ function tangle()
|
||||
elif [[ ${org_file} -ot ${f_file} ]] ; then
|
||||
return
|
||||
fi
|
||||
./tools/missing \
|
||||
${srcdir}/tools/missing \
|
||||
emacs --batch ${org_file} \
|
||||
--load=${PWD}/tools/config_tangle.el \
|
||||
-f org-babel-tangle
|
||||
|
||||
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Reference in New Issue
Block a user