Date: Tue, 24 May 2022 19:51:25 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 3079ad1eeb37 - main - science/openmolcas: New port: Quantum chemistry software package Message-ID: <202205241951.24OJpPBX052206@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b commit 3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-05-24 19:04:13 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-05-24 19:51:18 +0000 science/openmolcas: New port: Quantum chemistry software package OpenMolcas has issues: it doesn't respect UNIX file path conventions, it expects the installation directory to be writable. Currently it needs to be either run as root, or after chown, or after copying the entire tree to the home directory. Hopefully they will resolve these issues. --- science/Makefile | 1 + science/openmolcas/Makefile | 48 +++++ science/openmolcas/distinfo | 7 + science/openmolcas/files/patch-CMakeLists.txt | 11 ++ .../files/patch-src_mma__util_cgetshmem.c | 11 ++ science/openmolcas/pkg-descr | 6 + science/openmolcas/pkg-plist | 214 +++++++++++++++++++++ 7 files changed, 298 insertions(+) diff --git a/science/Makefile b/science/Makefile index 4d7200d9d13b..98ca59dbb9db 100644 --- a/science/Makefile +++ b/science/Makefile @@ -190,6 +190,7 @@ SUBDIR += openkim SUBDIR += openkim-models SUBDIR += openmc + SUBDIR += openmolcas SUBDIR += openmx SUBDIR += opensim-core SUBDIR += opensph diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile new file mode 100644 index 000000000000..6c0b062fc8ee --- /dev/null +++ b/science/openmolcas/Makefile @@ -0,0 +1,48 @@ +PORTNAME= openmolcas +DISTVERSION= 22.02 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry software package + +LICENSE= LGPL21 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} +LIB_DEPENDS= libhdf5.so:science/hdf5 \ + libsz.so:science/szip \ + libxc.so:science/libxc + +USES= cmake 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 + +USE_GITHUB= nodefault +GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \ + libwfa:libwfa:bbe3392a:libwfa/External/libwfa + +SHEBANG_FILES= sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version + +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 + +post-install: + # remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354 + @${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib + # remove unnecessary fines + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md + @${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE + # remove empty doc directory + @${RMDIR} ${STAGEDIR}${DATADIR}/doc + +.include <bsd.port.mk> diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo new file mode 100644 index 000000000000..962f32203d22 --- /dev/null +++ b/science/openmolcas/distinfo @@ -0,0 +1,7 @@ +TIMESTAMP = 1653368495 +SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2 +SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245 +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 diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..5fff45b0e5f2 --- /dev/null +++ b/science/openmolcas/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2022-05-24 05:51:48 UTC ++++ CMakeLists.txt +@@ -48,7 +48,7 @@ find_program (GIT "git") + find_program (PERL "perl") + mark_as_advanced (FORCE GIT PERL) + +-FIND_PACKAGE (Python COMPONENTS Interpreter) ++FIND_PACKAGE (Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter) + + ################################################################################ + # # diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c new file mode 100644 index 000000000000..3044e1ea5261 --- /dev/null +++ b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c @@ -0,0 +1,11 @@ +--- src/mma_util/cgetshmem.c.orig 2022-05-24 05:38:26 UTC ++++ src/mma_util/cgetshmem.c +@@ -134,6 +134,8 @@ INT add_shmentry(mstat *MM, mentry *tmp, char *path, I + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #elif _AIX_ + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_PIN); ++#elif __FreeBSD__ ++ shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL); + #else + shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED); + /* shmid = shmget(SHM_key, (size_t) tmp->len, 0644|IPC_CREAT|IPC_EXCL|SHM_LOCKED|SHM_NORESERVE);*/ diff --git a/science/openmolcas/pkg-descr b/science/openmolcas/pkg-descr new file mode 100644 index 000000000000..3a31527b5097 --- /dev/null +++ b/science/openmolcas/pkg-descr @@ -0,0 +1,6 @@ +OpenMolcas is a quantum chemistry software package. + +The key feature of OpenMolcas is the multiconfigurational +approach to the electronic structure. + +WWW: https://gitlab.com/Molcas/OpenMolcas diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist new file mode 100644 index 000000000000..3c439dfd8557 --- /dev/null +++ b/science/openmolcas/pkg-plist @@ -0,0 +1,214 @@ +%%DATADIR%%/.molcashome +%%DATADIR%%/.molcasversion +%%DATADIR%%/basis_library/3-21G +%%DATADIR%%/basis_library/4-31G +%%DATADIR%%/basis_library/5-21G +%%DATADIR%%/basis_library/6-311Gpp +%%DATADIR%%/basis_library/6-31G +%%DATADIR%%/basis_library/6-31Gpp +%%DATADIR%%/basis_library/AHLRICHS_VDZ +%%DATADIR%%/basis_library/AHLRICHS_VTZ +%%DATADIR%%/basis_library/AIMP.README +%%DATADIR%%/basis_library/ANO-DK3 +%%DATADIR%%/basis_library/ANO-L +%%DATADIR%%/basis_library/ANO-ORCA +%%DATADIR%%/basis_library/ANO-R +%%DATADIR%%/basis_library/ANO-RCC +%%DATADIR%%/basis_library/ANO-RCC.README +%%DATADIR%%/basis_library/ANO-S +%%DATADIR%%/basis_library/ANO-XS +%%DATADIR%%/basis_library/AUG-CC-PV5Z +%%DATADIR%%/basis_library/AUG-CC-PV6Z +%%DATADIR%%/basis_library/AUG-CC-PVDZ +%%DATADIR%%/basis_library/AUG-CC-PVQZ +%%DATADIR%%/basis_library/AUG-CC-PVTZ +%%DATADIR%%/basis_library/AUG-PC-0 +%%DATADIR%%/basis_library/AUG-PC-1 +%%DATADIR%%/basis_library/AUG-PC-2 +%%DATADIR%%/basis_library/AUG-PC-3 +%%DATADIR%%/basis_library/AUG-PC-4 +%%DATADIR%%/basis_library/CC-PV5Z +%%DATADIR%%/basis_library/CC-PV5Z-DK +%%DATADIR%%/basis_library/CC-PVDZ +%%DATADIR%%/basis_library/CC-PVDZ-DK +%%DATADIR%%/basis_library/CC-PVQZ +%%DATADIR%%/basis_library/CC-PVQZ-DK +%%DATADIR%%/basis_library/CC-PVTZ +%%DATADIR%%/basis_library/CC-PVTZ-DK +%%DATADIR%%/basis_library/CC-PWCV5Z-DK +%%DATADIR%%/basis_library/CC-PWCVQZ-DK +%%DATADIR%%/basis_library/CC-PWCVTZ-DK +%%DATADIR%%/basis_library/CG-AIMP +%%DATADIR%%/basis_library/DEF-SV-P +%%DATADIR%%/basis_library/DEF-SVP +%%DATADIR%%/basis_library/DEF-TZVP +%%DATADIR%%/basis_library/DEF2-SVP +%%DATADIR%%/basis_library/DEF2-TZVP +%%DATADIR%%/basis_library/DEF2-TZVPP +%%DATADIR%%/basis_library/EMB-AIMP +%%DATADIR%%/basis_library/JGAUSS-DZP +%%DATADIR%%/basis_library/LANL2DZ +%%DATADIR%%/basis_library/LANL2DZ_NL +%%DATADIR%%/basis_library/MCP-AQZP +%%DATADIR%%/basis_library/MCP-ATZP +%%DATADIR%%/basis_library/MCP-DZP +%%DATADIR%%/basis_library/MCP-QZP +%%DATADIR%%/basis_library/MCP-TZP +%%DATADIR%%/basis_library/MUONIC +%%DATADIR%%/basis_library/NP-AIMP +%%DATADIR%%/basis_library/NR-AIMP +%%DATADIR%%/basis_library/PC-0 +%%DATADIR%%/basis_library/PC-1 +%%DATADIR%%/basis_library/PC-2 +%%DATADIR%%/basis_library/PC-3 +%%DATADIR%%/basis_library/PC-4 +%%DATADIR%%/basis_library/QRPLIB +%%DATADIR%%/basis_library/RAF-R +%%DATADIR%%/basis_library/RYDBERG +%%DATADIR%%/basis_library/SADLEJ_PVTZ +%%DATADIR%%/basis_library/SARC2-QZVP-DKH2 +%%DATADIR%%/basis_library/STO-3G +%%DATADIR%%/basis_library/STUTTGART +%%DATADIR%%/basis_library/STUTTGART_NL +%%DATADIR%%/basis_library/basis.tbl +%%DATADIR%%/basis_library/basistype.tbl +%%DATADIR%%/basis_library/c_Basis/DEF-SV-P +%%DATADIR%%/basis_library/c_Basis/DEF-SVP +%%DATADIR%%/basis_library/c_Basis/DEF-TZVP +%%DATADIR%%/basis_library/c_Basis/basis.tbl +%%DATADIR%%/basis_library/c_Basis/basistype.tbl +%%DATADIR%%/basis_library/c_Basis/trans.tbl +%%DATADIR%%/basis_library/j_Basis/DEF-SV-P +%%DATADIR%%/basis_library/j_Basis/DEF-SVP +%%DATADIR%%/basis_library/j_Basis/DEF-TZVP +%%DATADIR%%/basis_library/j_Basis/basis.tbl +%%DATADIR%%/basis_library/j_Basis/basistype.tbl +%%DATADIR%%/basis_library/j_Basis/trans.tbl +%%DATADIR%%/basis_library/jk_Basis/CC-PVTZ +%%DATADIR%%/basis_library/jk_Basis/DEF-SV-P +%%DATADIR%%/basis_library/jk_Basis/DEF-SVP +%%DATADIR%%/basis_library/jk_Basis/basis.tbl +%%DATADIR%%/basis_library/jk_Basis/basistype.tbl +%%DATADIR%%/basis_library/jk_Basis/trans.tbl +%%DATADIR%%/basis_library/trans.tbl +%%DATADIR%%/bin/alaska.exe +%%DATADIR%%/bin/averd.exe +%%DATADIR%%/bin/caspt2.exe +%%DATADIR%%/bin/casvb.exe +%%DATADIR%%/bin/ccsdt.exe +%%DATADIR%%/bin/chcc.exe +%%DATADIR%%/bin/cht3.exe +%%DATADIR%%/bin/cpf.exe +%%DATADIR%%/bin/dynamix.exe +%%DATADIR%%/bin/espf.exe +%%DATADIR%%/bin/expbas.exe +%%DATADIR%%/bin/extf.exe +%%DATADIR%%/bin/false.exe +%%DATADIR%%/bin/ffpt.exe +%%DATADIR%%/bin/gateway.exe +%%DATADIR%%/bin/genano.exe +%%DATADIR%%/bin/grid_it.exe +%%DATADIR%%/bin/guessorb.exe +%%DATADIR%%/bin/guga.exe +%%DATADIR%%/bin/gugaci.exe +%%DATADIR%%/bin/gugadrt.exe +%%DATADIR%%/bin/last_energy.exe +%%DATADIR%%/bin/localisation.exe +%%DATADIR%%/bin/loprop.exe +%%DATADIR%%/bin/mbpt2.exe +%%DATADIR%%/bin/mckinley.exe +%%DATADIR%%/bin/mclr.exe +%%DATADIR%%/bin/mcpdft.exe +%%DATADIR%%/bin/motra.exe +%%DATADIR%%/bin/mpprop.exe +%%DATADIR%%/bin/mrci.exe +%%DATADIR%%/bin/mula.exe +%%DATADIR%%/bin/numerical_gradient.exe +%%DATADIR%%/bin/parnell.exe +%%DATADIR%%/bin/poly_aniso.exe +%%DATADIR%%/bin/qmstat.exe +%%DATADIR%%/bin/quater.exe +%%DATADIR%%/bin/rasscf.exe +%%DATADIR%%/bin/rassi.exe +%%DATADIR%%/bin/rhodyn.exe +%%DATADIR%%/bin/rpa.exe +%%DATADIR%%/bin/scf.exe +%%DATADIR%%/bin/seward.exe +%%DATADIR%%/bin/single_aniso.exe +%%DATADIR%%/bin/slapaf.exe +%%DATADIR%%/bin/surfacehop.exe +%%DATADIR%%/bin/vibrot.exe +%%DATADIR%%/data/MolGUI.prgm +%%DATADIR%%/data/abdata +%%DATADIR%%/data/alaska.prgm +%%DATADIR%%/data/averd.prgm +%%DATADIR%%/data/banner.txt +%%DATADIR%%/data/caspt2.prgm +%%DATADIR%%/data/casvb.prgm +%%DATADIR%%/data/ccsdt.prgm +%%DATADIR%%/data/chcc.prgm +%%DATADIR%%/data/check.prgm +%%DATADIR%%/data/cht3.prgm +%%DATADIR%%/data/cpf.prgm +%%DATADIR%%/data/dmrgscf.prgm +%%DATADIR%%/data/dynamix.prgm +%%DATADIR%%/data/espf.prgm +%%DATADIR%%/data/expbas.prgm +%%DATADIR%%/data/extf.prgm +%%DATADIR%%/data/false.prgm +%%DATADIR%%/data/ffpt.prgm +%%DATADIR%%/data/functionals.txt +%%DATADIR%%/data/gateway.prgm +%%DATADIR%%/data/genano.prgm +%%DATADIR%%/data/global.prgm +%%DATADIR%%/data/grid_it.prgm +%%DATADIR%%/data/guessorb.prgm +%%DATADIR%%/data/guga.prgm +%%DATADIR%%/data/gugaci.prgm +%%DATADIR%%/data/gugadrt.prgm +%%DATADIR%%/data/info.txt +%%DATADIR%%/data/inporb_files.prgm +%%DATADIR%%/data/inputs.tpl +%%DATADIR%%/data/isotope_data.txt +%%DATADIR%%/data/keyword.db +%%DATADIR%%/data/keyword.xml +%%DATADIR%%/data/landing.txt +%%DATADIR%%/data/last_energy.prgm +%%DATADIR%%/data/localisation.prgm +%%DATADIR%%/data/loprop.prgm +%%DATADIR%%/data/mbpt2.prgm +%%DATADIR%%/data/mckinley.prgm +%%DATADIR%%/data/mclr.prgm +%%DATADIR%%/data/mcpdft.prgm +%%DATADIR%%/data/modalias.txt +%%DATADIR%%/data/motra.prgm +%%DATADIR%%/data/mpprop.prgm +%%DATADIR%%/data/mpssi.prgm +%%DATADIR%%/data/mrci.prgm +%%DATADIR%%/data/mula.prgm +%%DATADIR%%/data/nevpt2.prgm +%%DATADIR%%/data/numerical_gradient.prgm +%%DATADIR%%/data/poly_aniso.prgm +%%DATADIR%%/data/qmstat.prgm +%%DATADIR%%/data/quater.prgm +%%DATADIR%%/data/rasscf.prgm +%%DATADIR%%/data/rassi.prgm +%%DATADIR%%/data/rcodes.txt +%%DATADIR%%/data/rhodyn.prgm +%%DATADIR%%/data/rpa.prgm +%%DATADIR%%/data/rysrw +%%DATADIR%%/data/scf.prgm +%%DATADIR%%/data/seward.prgm +%%DATADIR%%/data/single_aniso.prgm +%%DATADIR%%/data/slapaf.prgm +%%DATADIR%%/data/surfacehop.prgm +%%DATADIR%%/data/symmetrize.prgm +%%DATADIR%%/data/vibrot.prgm +%%DATADIR%%/data/wfa.prgm +%%DATADIR%%/molcas.rte +%%DATADIR%%/pymolcas +%%DATADIR%%/sbin/help_basis +%%DATADIR%%/sbin/help_doc +%%DATADIR%%/sbin/help_func +%%DATADIR%%/sbin/setup +%%DATADIR%%/sbin/version
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