diff --git a/science/psi4/Makefile b/science/psi4/Makefile index 2cd50fbedc89..bcfb8f935ffd 100644 --- a/science/psi4/Makefile +++ b/science/psi4/Makefile @@ -1,85 +1,88 @@ PORTNAME= psi4 DISTVERSION= 1.6.1-20221122 PORTREVISION= 1 CATEGORIES= science # quantum-chemistry EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX} +PATCH_SITES= https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/ +PATCHFILES= f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch:-p1 # include where required for the sake of FreeBSD, see https://github.com/psi4/psi4/pull/2811 + 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} \ ${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${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 GH_TAGNAME= 0889d6d34 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 post-patch: # correct the default data dir @${REINPLACE_CMD} \ -E 's|os.path.sep.join\(\[os.path.abspath\(os.path.dirname\(__file__\)\), "share", "psi4"\]\)|"${DATADIR}"|' \ ${WRKSRC}/psi4/run_psi4.py @${REINPLACE_CMD} \ -E 's|from pathlib import Path|&; os.environ["PSIDATADIR"] = "${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 do-test: # based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests #@cd ${WRKSRC}/tests/cc36 && ${SETENV} ${TEST_ENV} pytest # pytest-based tests fail, see https://github.com/psi4/psi4/issues/2802 # run 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 \ ) .include diff --git a/science/psi4/distinfo b/science/psi4/distinfo index a27e7c5f9d75..f1fb8da39feb 100644 --- a/science/psi4/distinfo +++ b/science/psi4/distinfo @@ -1,3 +1,5 @@ -TIMESTAMP = 1669871848 +TIMESTAMP = 1670410303 SHA256 (psi4-psi4-1.6.1-20221122-0889d6d34_GH0.tar.gz) = 2ae56a29a2e6a9677ae6bcf0f302a22086427effee072c8fa58d0f12ee55cdef SIZE (psi4-psi4-1.6.1-20221122-0889d6d34_GH0.tar.gz) = 44809685 +SHA256 (f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch) = 86049226ae985cc526010bf175fd69758ccbcecd02b853ef284b5957e1923d0a +SIZE (f8f1cd0ca7cd13fa25864f9a20666e43d160dbe6.patch) = 1538 diff --git a/science/psi4/files/patch-psi4_src_psi4_libpsio_rw.cc b/science/psi4/files/patch-psi4_src_psi4_libpsio_rw.cc deleted file mode 100644 index 4343c2bdb981..000000000000 --- a/science/psi4/files/patch-psi4_src_psi4_libpsio_rw.cc +++ /dev/null @@ -1,12 +0,0 @@ -- workaround for https://github.com/psi4/psi4/issues/2810 - ---- psi4/src/psi4/libpsio/rw.cc.orig 2022-12-01 20:44:27 UTC -+++ psi4/src/psi4/libpsio/rw.cc -@@ -32,6 +32,7 @@ - */ - - #include -+#include - #include "psi4/libpsio/psio.h" - #include "psi4/libpsio/psio.hpp" - #include "psi4/psi4-dec.h"