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Code Issues Releases Activity

science/openmolcas: Update 22.02 -> 22.06

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Also test target is added.
The workaround for the cmake bug when cmake fails to find the
physical memory size is added.
This commit is contained in:
Yuri Victorovich 2022-07-26 10:03:03 -07:00
parent 30529d6094
commit 6f94e40e34
4 changed files with 39 additions and 10 deletions
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25
science/openmolcas/Makefile
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@ -1,6 +1,5 @@
PORTNAME= openmolcas
DISTVERSION= 22.02
PORTREVISION= 2
DISTVERSION= 22.06
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
@ -11,33 +10,42 @@ LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_i386= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'?
BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR}
BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} \
chemps2:science/chemps2
LIB_DEPENDS= libhdf5.so:science/hdf5 \
libsz.so:science/libaec \
libxc.so:science/libxc
USES= cmake fortran python shebangfix
USES= cmake:testing fortran python shebangfix
USE_GCC= yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351
USE_GITLAB= yes
GL_ACCOUNT= Molcas
GL_PROJECT= OpenMolcas
GL_COMMIT= f8df69cf87b241a15ebc82d72a8f9a031a385dd4
GL_COMMIT= 17238da5c339c41ddf14ceb88f139d57143d7a14
USE_GITHUB= nodefault
GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \
ilyak:libefp:7d1ff5fd:libefp/External/efp \
mcodev31:libmsym:0c47befe:libmsym/External/libmsym \
libwfa:libwfa:bbe3392a:libwfa/External/libwfa
SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version
SHEBANG_GLOB= *.py
CMAKE_ON= CHEMPS2 EFPLIB MSYM # TODO GEN1INT - package doesn't install itself, WFA - breaks due to https://gitlab.com/conradsnicta/armadillo-code/-/issues/216
CMAKE_ARGS= -DEXTERNAL_LIBXC:STRING=${LOCALBASE} \
-DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER}
#CMAKE_ON= # for EFPLIB, MSYM see https://gitlab.com/Molcas/OpenMolcas/-/issues/350, for WFA - hdf5 needs updating
CMAKE_OFF= BUILD_TESTING
CMAKE_INSTALL_PREFIX= ${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352
BINARY_ALIAS= cpp=${CPP} # cpp is called from cmake scripts
BINARY_ALIAS+= python3=${PYTHON_CMD} # cpp is called from cmake scripts
post-patch:
# fix python path
@${REINPLACE_CMD} -e "s|'/usr/bin/env python3'|'${PYTHON_CMD}'|" ${WRKSRC}/Tools/pymolcas/export.py
post-install:
# remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354
@ -45,7 +53,12 @@ post-install:
# remove unnecessary fines
@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md
@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE
# remove empty include directory
@${RMDIR} ${STAGEDIR}${DATADIR}/include
# remove empty doc directory
@${RMDIR} ${STAGEDIR}${DATADIR}/doc
post-test: # A total of 5 test(s) failed, with 3 critical failure(s), see https://gitlab.com/Molcas/OpenMolcas/-/issues/369
@cd ${BUILD_WRKSRC} && ${STAGEDIR}${DATADIR}/pymolcas verify
.include <bsd.port.mk>

10
science/openmolcas/distinfo
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@ -1,7 +1,11 @@
TIMESTAMP = 1653368495
TIMESTAMP = 1658693647
SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2
SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245
SHA256 (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 147ba9713bba4f7587c349fb19ff372c4279f011a009d09bd00ec1ae89dba868
SIZE (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 5614915
SHA256 (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 6a18fe4e5ff1595b86f30c96b68844951471b0333a2940cc0031feaf963a3dec
SIZE (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 88596
SHA256 (libwfa-libwfa-bbe3392a_GH0.tar.gz) = c130488370ab0df228e532c80223ded3d23d80f04d405c2912588cfcfa05d121
SIZE (libwfa-libwfa-bbe3392a_GH0.tar.gz) = 192935
SHA256 (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 862ab4e5a76955e67af870c7c1b4344c250784299c5c0363c425a722671a892a
SIZE (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 38439145
SHA256 (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = e5d47d0624f88c5980a334aab9c8b353c679acbf1f5fb75d93277daf8dd3d18d
SIZE (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = 38467330

13
science/openmolcas/files/patch-CMakeLists.txt
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@ -1,4 +1,4 @@
--- CMakeLists.txt.orig 2022-05-24 05:51:48 UTC
--- CMakeLists.txt.orig 2022-06-07 08:43:34 UTC
+++ CMakeLists.txt
@@ -48,7 +48,7 @@ find_program (GIT "git")
find_program (PERL "perl")
@ -9,3 +9,14 @@
################################################################################
# #
@@ -2375,6 +2375,10 @@ message ("Configuring runtime environment settings:")
cmake_host_system_information (RESULT host_mem QUERY TOTAL_PHYSICAL_MEMORY)
cmake_host_system_information (RESULT host_name QUERY HOSTNAME)
cmake_host_system_information (RESULT host_system QUERY OS_NAME)
+
+# workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/23776
+execute_process(COMMAND sysctl -n hw.physmem OUTPUT_VARIABLE host_mem)
+math (EXPR host_mem "${host_mem}/1024/1024")
# memory/disk default sizes
#==========================

1
science/openmolcas/pkg-plist
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@ -137,6 +137,7 @@
%%DATADIR%%/bin/single_aniso.exe
%%DATADIR%%/bin/slapaf.exe
%%DATADIR%%/bin/surfacehop.exe
%%DATADIR%%/bin/symmetrize.exe
%%DATADIR%%/bin/vibrot.exe
%%DATADIR%%/data/MolGUI.prgm
%%DATADIR%%/data/abdata