# TREXIO - TREX Input/Output library # # BSD 3-Clause License # # Copyright (c) 2020, TREX Center of Excellence # All rights reserved. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # # 1. Redistributions of source code must retain the above copyright notice, this # list of conditions and the following disclaimer. # # 2. Redistributions in binary form must reproduce the above copyright notice, # this list of conditions and the following disclaimer in the documentation # and/or other materials provided with the distribution. # # 3. Neither the name of the copyright holder nor the names of its # contributors may be used to endorse or promote products derived from # this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" # AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE # IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE # DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE # FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL # DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR # SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, # 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. # =============== SETTINGS =============== # ACLOCAL_AMFLAGS = -I m4 CLEANFILES = trexio.mod if HAVE_FORTRAN BUILT_SOURCES = trexio.mod else BUILT_SOURCES = endif EXTRA_DIST = .git_hash PACKAGE_VERSION = @PACKAGE_VERSION@ SUBDIRS = pkgconfigdir = $(libdir)/pkgconfig pkgconfig_DATA = pkgconfig/trexio.pc # =============== BUILD =============== # trexio_h = include/trexio.h include_HEADERS = $(trexio_h) if HAVE_FORTRAN trexio_f = include/trexio_f.f90 include_HEADERS += $(trexio_f) endif AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include lib_LTLIBRARIES = src/libtrexio.la SOURCES = \ src/trexio.c \ src/trexio_private.h \ src/trexio_s.h \ src/trexio_text.c \ src/trexio_text.h if HAVE_HDF5 SOURCES += src/trexio_hdf5.c \ src/trexio_hdf5.h endif ORG_FILES = \ src/templates_front/templator_front.org \ src/templates_text/templator_text.org \ src/templates_hdf5/templator_hdf5.org \ trex.org src_libtrexio_la_SOURCES = $(trexio_h) $(SOURCES) # Include CMake-related files in the distribution. EXTRA_DIST += CMakeLists.txt \ src/CMakeLists.txt \ tests/CMakeLists.txt \ cmake/cmake_uninstall.cmake.in \ cmake/FindTREXIO.cmake # =============== TESTS =============== # TESTS_C = \ tests/open_text \ tests/io_num_text \ tests/io_dset_float_text \ tests/io_dset_int_text \ tests/io_dset_sparse_text \ tests/io_determinant_text \ tests/io_jastrow_text \ tests/io_safe_dset_float_text \ tests/io_str_text \ tests/io_dset_str_text \ tests/delete_group_text \ tests/overwrite_all_text \ tests/io_all \ tests/pre_close if HAVE_HDF5 TESTS_C += \ tests/open_hdf5 \ tests/io_num_hdf5 \ tests/io_dset_float_hdf5 \ tests/io_dset_int_hdf5 \ tests/io_dset_sparse_hdf5 \ tests/io_determinant_hdf5 \ tests/io_jastrow_hdf5 \ tests/io_safe_dset_float_hdf5 \ tests/io_str_hdf5 \ tests/io_dset_str_hdf5 \ tests/delete_group_hdf5 \ tests/overwrite_all_hdf5 endif TESTS = $(TESTS_C) if HAVE_FORTRAN TESTS_F = tests/test_f TESTS += $(TESTS_F) endif check_PROGRAMS = $(TESTS) # specify common LDADD options for all tests LDADD = src/libtrexio.la if HAVE_FORTRAN test_trexio_f = tests/trexio_f.f90 $(test_trexio_f): $(trexio_f) cp $(trexio_f) $(test_trexio_f) trexio.mod: tests/trexio_f.o tests_test_f_SOURCES = $(test_trexio_f) tests/test_f.f90 endif clean-local: -rm -rf -- *.dir/ *.h5 __pycache__/ # =============== GUIX MANIFEST =============== # trexio_scm = $(srcdir)/tools/trexio.scm EXTRA_DIST += $(trexio_scm) # =============== DOCUMENTATION =============== # HTML_TANGLED = docs/index.html \ docs/examples.html \ docs/templator_hdf5.html \ docs/trex.html \ docs/README.html \ docs/templator_front.html \ docs/templator_text.html htmldir = $(docdir) # This $(htmlizer) file and the corresponding target rule allow to avoid circular dependency, # which was introduced before to force htmlization of org-mode files. # The circular dependency did not impose issues on GNU make but produced errors on bmake. htmlizer = docs/.htmlizer HTML_FILES = $(HTML_TANGLED) \ docs/trexio.css \ docs/tutorial_benzene.html \ $(htmlizer) dist_html_DATA = $(HTML_FILES) $(HTML_TANGLED): $(htmlizer) html-local: $(dist_html_DATA) doc: html-local # =============== DEVELOPER MODE =============== # SWIG = @SWIG@ HDF5_LDFLAGS = @HDF5_LDFLAGS@ HDF5_CFLAGS = @HDF5_CFLAGS@ HDF5_CPPFLAGS = @HDF5_CPPFLAGS@ if TREXIO_DEVEL CLEANFILES += $(SOURCES) $(trexio_h) $(HTML_TANGLED) $(htmlizer) .git_hash BUILT_SOURCES += $(SOURCES) $(trexio_h) if HAVE_FORTRAN CLEANFILES += $(trexio_f) BUILT_SOURCES += $(trexio_f) $(test_trexio_f) $(trexio_f): $(trexio_h) endif .git_hash: FORCE git log | head -1 | cut -d ' ' -f 2 > .git_hash all: .git_hash GENERATOR_FILES = $(srcdir)/tools/generator.py \ $(srcdir)/tools/generator_tools.py $(SOURCES): $(trexio_h) src/trexio.c: $(trexio_h) $(trexio_h): $(ORG_FILES) $(GENERATOR_FILES) cd $(srcdir)/tools && ./build_trexio.sh $(htmlizer): $(ORG_FILES) $(srcdir)/src/README.org touch $(htmlizer) cd $(srcdir)/tools && ./build_doc.sh cppcheck: cppcheck.out cat cppcheck.out cppcheck.out: $(trexio_h) cd src/ && \ cppcheck --addon=cert -q --error-exitcode=0 \ --enable=all \ --language=c --std=c99 -rp --platform=unix64 \ -I../include *.c *.h 2>../$@ ################# # OCaml binding # ################# ocaml/trexio/_build/default/lib/trexio.cma: $(MAKE) -C ocaml/trexio ocaml: ocaml/trexio/_build/default/lib/trexio.cma ocaml-install: ocaml/trexio/_build/default/lib/trexio.cma opam install ocaml/trexio ################## # Python binding # ################## setup_py = $(srcdir)/python/setup.py setup_cfg = $(srcdir)/python/setup.cfg pytrexio_py = $(srcdir)/python/pytrexio/pytrexio.py trexio_py = $(srcdir)/python/trexio.py TEST_PY = python/test/test_api.py pytrexio_c = $(srcdir)/src/pytrexio_wrap.c pytrexio_i = $(srcdir)/src/pytrexio.i numpy_i = $(srcdir)/src/numpy.i python-test: $(TEST_PY) python3 -m pytest -v $(TEST_PY) $(RM) -r -- __pycache__ $(RM) -f -- test_file_py.h5 unsafe_test_file_py.h5 python-install: $(pytrexio_py) $(setup_py) $(setup_cfg) cd python && \ ./install_pytrexio.sh $(HDF5_CFLAGS) $(HDF5_CPPFLAGS) $(HDF5_LDFLAGS) python-sdist: $(pytrexio_py) $(setup_py) $(setup_cfg) cd python && \ python3 -m build --sdist $(pytrexio_py): $(pytrexio_c) cd tools && ./prepare_python.sh # Build Python module and C wrapper code for TREXIO using SWIG # [?] swig -python -threads pytrexio.i ----> Add thread support for all the interface $(pytrexio_c): $(ORG_FILES) $(GENERATOR_FILES) $(trexio_h) $(pytrexio_i) $(numpy_i) @if [[ $(SWIG).x != ".x" ]] ; then \ cp $(trexio_h) src/ ; \ cd src/ && \ $(SWIG) -python -py3 -o pytrexio_wrap.c pytrexio.i ; \ $(RM) -- src/trexio.h ;\ else echo "Error: SWIG is not installed" ; \ exit 1 ; \ fi $(numpy_i): wget https://raw.githubusercontent.com/numpy/numpy/main/tools/swig/numpy.i -O $(numpy_i) check-numpy: cd tools && ./check_numpy_i.sh # Include files needed to produce the debian package. DEB_FILES = \ helpers-debian/changelog \ helpers-debian/compat \ helpers-debian/control \ helpers-debian/copyright \ helpers-debian/rules \ helpers-debian/source \ helpers-debian/libtrexio0.install \ helpers-debian/libtrexio-dev.install \ helpers-debian/source \ helpers-debian/README.source debian_from_dist: $(DEB_FILES) $(SOURCES) $(trexio_h) cp ../trexio-$(PACKAGE_VERSION).tar.gz ../libtrexio_$(PACKAGE_VERSION).orig.tar.gz debuild CLEANFILES += $(pytrexio_c) \ $(pytrexio_py) \ $(trexio_py) \ python/src/*.c \ python/src/*.h .PHONY: cppcheck python-test python-install python-sdist check-numpy FORCE ocaml endif