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3d9a815d9c
The logic in USES=python will automatically convert this to 3.8+ by
itself.
Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.
finance/quickfix: mark BROKEN with PYTHON
libtool: compile: c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++ -DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable -Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong -fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi -Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings -Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x -MT _quickfix_la-QuickfixPython.lo -MD -MP -MF .deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp -fPIC -DPIC -o .libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean '-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
^~~~~~~~~~
1 warning and 1 error generated.
Reviewed by: portmgr, vishwin, yuri
Differential Revision: <https://reviews.freebsd.org/D40568>
101 lines
3.8 KiB
Makefile
101 lines
3.8 KiB
Makefile
PORTNAME= psi4
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DISTVERSIONPREFIX= v
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DISTVERSION= 1.8
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CATEGORIES= science # quantum-chemistry
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EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Open-source suite of ab initio quantum chemistry programs
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WWW= https://psicode.org/
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LICENSE= LGPL3
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LICENSE_FILE= ${WRKSRC}/COPYING
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PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}gau2grid>0:math/py-gau2grid@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}optking>0:science/py-optking@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
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BUILD_DEPENDS= boost-libs>0:devel/boost-libs \
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${LOCALBASE}/include/pybind11/pybind11.h:devel/pybind11 \
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${PY_DEPENDS} \
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libint2-psi4>0:science/libint2-psi4 # has to be this library
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LIB_DEPENDS= libgg.so:math/gau2grid \
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libxc.so:science/libxc
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RUN_DEPENDS= ${PY_DEPENDS} \
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libint2-psi4>0:science/libint2-psi4
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TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
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USES= blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python
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USE_GITHUB= yes
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CMAKE_ARGS= -DLibxc_DIR=${LOCALBASE} \
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-DFREEBSD_PYTHON_VER=${PYTHON_VER} \
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-DPython_EXECUTABLE=${PYTHON_CMD} \
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-DPYMOD_INSTALL_LIBDIR=${PYTHONPREFIX_SITELIBDIR:S|${PREFIX}/lib||}
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CONFIGURE_ENV= FREEBSD_PYTHON_VER=${PYTHON_VER}
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LDFLAGS+= -lexecinfo # for backtrace_symbols
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TEST_ENV= ${MAKE_ENV} \
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PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}:${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/tests \
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PSIDATADIR=${STAGEDIR}${DATADIR} \
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PSIPATH=${STAGEDIR}${DATADIR}/basis
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BINARY_ALIAS= python=${PYTHON_CMD} # only for tests
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OPTIONS_DEFINE= NATIVE
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NATIVE_CMAKE_BOOL= ENABLE_XHOST
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post-patch:
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# correct the default data dir
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@${REINPLACE_CMD} \
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-E 's|%%DATADIR%%|${DATADIR}|' \
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${WRKSRC}/psi4/run_psi4.py
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do-install: # project fails to install itself into a stage directory due to a convoluted cmake code structure (DESTDIR isn't handled correctly)
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# main
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cd ${BUILD_WRKSRC}/stage && ${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}
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${FIND} ${STAGEDIR}${PREFIX} -name "*.pyc" -delete
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# samples
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cd ${WRKSRC} && ${COPYTREE_SHARE} samples ${STAGEDIR}${DATADIR}
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${FIND} ${STAGEDIR}${PREFIX} -name "example_psi4rc_file" -delete
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# delete empty directories
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${FIND} ${STAGEDIR} -type d -empty -delete
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# set executable flag
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${CHMOD} +x ${STAGEDIR}${PREFIX}/bin/psi4
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# correct version number
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@${REINPLACE_CMD} -i '' -e "s|__version__ = 'undefined'|__version__ = '${DISTVERSION}'|" \
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${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
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@${REINPLACE_CMD} -i '' -e "s|__version_long = 'undefined+11'|__version_long = '${DISTVERSION}'|" \
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${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
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# psi4 sometimes fails to print its version: https://github.com/psi4/psi4/issues/2831
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do-test: # tests are generally broken, but virtually all individual tests pass separately
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# based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests
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#@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
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# samples as tests, this also fails down the line: https://github.com/psi4/psi4/issues/2803
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#@cd ${WRKSRC} && ( \
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# for f in $$(${FIND} samples/cc24 -name test.in | ${XARGS} dirname); do \
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# echo "===> runing test in $$f"; \
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# (cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 test.in) \
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# done \
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#)
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# api tests
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@cd ${WRKSRC}/tests/pytests && ${SETENV} ${TEST_ENV} pytest
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# cli tests
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#@cd ${WRKSRC}/tests && ( \
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# for f in $$(${FIND} . -name input.dat | ${XARGS} dirname); do \
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# echo "===> runing input.dat $$f"; \
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# (cd $$f && ${SETENV} ${TEST_ENV} ${STAGEDIR}${PREFIX}/bin/psi4 input.dat) \
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# done \
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#)
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# QCEngine fails while running some psi4 tests: https://github.com/MolSSI/QCEngine/issues/404
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.include <bsd.port.mk>
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