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PORTNAME= psi4
DISTVERSIONPREFIX= v
DISTVERSION= 1.7
CATEGORIES= science # quantum-chemistry
EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Open-source suite of ab initio quantum chemistry programs
WWW= https://psicode.org/
LICENSE= LGPL3
LICENSE_FILE= ${WRKSRC}/COPYING
PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}gau2grid>0:math/py-gau2grid@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}optking>0:science/py-optking@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
BUILD_DEPENDS= boost-libs>0:devel/boost-libs \
${LOCALBASE}/include/pybind11/pybind11.h:devel/pybind11 \
${PY_DEPENDS} \
libint2-psi4>0:science/libint2-psi4 # has to be this library
LIB_DEPENDS= libgg.so:math/gau2grid \
libxc.so:science/libxc
RUN_DEPENDS= ${PY_DEPENDS} \
libint2-psi4>0:science/libint2-psi4
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
USES= blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python:3.8+
USE_GITHUB= yes
CMAKE_ARGS= -DLibxc_DIR=${LOCALBASE} \
-DFREEBSD_PYTHON_VER=${PYTHON_VER} \
-DPython_EXECUTABLE=${PYTHON_CMD} \
-DPYMOD_INSTALL_LIBDIR=${PYTHONPREFIX_SITELIBDIR:S|${PREFIX}/lib||}
CONFIGURE_ENV= FREEBSD_PYTHON_VER=${PYTHON_VER}
LDFLAGS+= -lexecinfo # for backtrace_symbols
TEST_ENV= ${MAKE_ENV} \
PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}:${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/tests \
PSIDATADIR=${STAGEDIR}${DATADIR} \
PSIPATH=${STAGEDIR}${DATADIR}/basis
BINARY_ALIAS= python=${PYTHON_CMD} # only for tests
OPTIONS_DEFINE= NATIVE
NATIVE_CMAKE_BOOL= ENABLE_XHOST
post-patch:
# correct the default data dir
@${REINPLACE_CMD} \
-E 's|%%DATADIR%%|${DATADIR}|' \
${WRKSRC}/psi4/run_psi4.py
do-install: # project fails to install itself into a stage directory due to a convoluted cmake code structure (DESTDIR isn't handled correctly)
# main
cd ${BUILD_WRKSRC}/stage && ${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}
${FIND} ${STAGEDIR}${PREFIX} -name "*.pyc" -delete
# samples
cd ${WRKSRC} && ${COPYTREE_SHARE} samples ${STAGEDIR}${DATADIR}
${FIND} ${STAGEDIR}${PREFIX} -name "example_psi4rc_file" -delete
# delete empty directories
${FIND} ${STAGEDIR} -type d -empty -delete
# set executable flag
${CHMOD} +x ${STAGEDIR}${PREFIX}/bin/psi4
# correct version number
@${REINPLACE_CMD} -i '' -e "s|__version__ = 'undefined'|__version__ = '${DISTVERSION}'|" \
${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
@${REINPLACE_CMD} -i '' -e "s|__version_long = 'undefined+11'|__version_long = '${DISTVERSION}'|" \
${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
# psi4 sometimes fails to print its version: https://github.com/psi4/psi4/issues/2831
do-test: # tests are generally broken, but virtually all individual tests pass separately
# based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests
#@cd ${WRKSRC}/tests && ${SETENV} ${TEST_ENV} pytest # pytest-based tests fail, see https://github.com/psi4/psi4/issues/2802 https://github.com/psi4/psi4/issues/2830
# samples as tests, this also fails down the line: https://github.com/psi4/psi4/issues/2803
#@cd ${WRKSRC} && ( \
# for f in $$(${FIND} samples/cc24 -name test.in | ${XARGS} dirname); do \
# echo "===> runing test in $$f"; \
# (cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 test.in) \
# done \
#)
# api tests
@cd ${WRKSRC}/tests/pytests && ${SETENV} ${TEST_ENV} pytest
# cli tests
#@cd ${WRKSRC}/tests && ( \
# for f in $$(${FIND} . -name input.dat | ${XARGS} dirname); do \
# echo "===> runing input.dat $$f"; \
# (cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 input.dat) \
# done \
#)
.include <bsd.port.mk>
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