diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile index c62ca79df0cb..a058b27302cc 100644 --- a/science/openmolcas/Makefile +++ b/science/openmolcas/Makefile @@ -1,67 +1,66 @@ PORTNAME= openmolcas -DISTVERSION= 22.06 -PORTREVISION= 2 +DISTVERSION= 23.06 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry software package WWW= https://gitlab.com/Molcas/OpenMolcas LICENSE= LGPL21 LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_armv7= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375 BROKEN_i386= build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375 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: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_TAGNAME= 17238da5c339c41ddf14ceb88f139d57143d7a14 +GL_COMMIT= 1cda3772686cbf99a4af695929a12d563c795ca2 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 + mcodev31:libmsym:0e0b831c:libmsym/External/libmsym \ + libwfa:libwfa:da000b67: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_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}'|" ${WRKSRC}/Tools/pymolcas/export.py post-install: # remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354 @${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 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 diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo index 700d7e0c5174..ae41e8b1d98e 100644 --- a/science/openmolcas/distinfo +++ b/science/openmolcas/distinfo @@ -1,11 +1,11 @@ -TIMESTAMP = 1658693647 +TIMESTAMP = 1690098967 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-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = e5d47d0624f88c5980a334aab9c8b353c679acbf1f5fb75d93277daf8dd3d18d -SIZE (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = 38467330 +SHA256 (mcodev31-libmsym-0e0b831c_GH0.tar.gz) = 6572464002360c455285db4423d208f7ca92ab4268ee425dcb7168fe2d02e948 +SIZE (mcodev31-libmsym-0e0b831c_GH0.tar.gz) = 87556 +SHA256 (libwfa-libwfa-da000b67_GH0.tar.gz) = 0375f16c8c55f8f18dfe5fe8a09adc7a0146cec779667aad6c7462b3bff48093 +SIZE (libwfa-libwfa-da000b67_GH0.tar.gz) = 195698 +SHA256 (Molcas-OpenMolcas-1cda3772686cbf99a4af695929a12d563c795ca2_GL0.tar.gz) = e4f32f00be64bbde0b263e76e97b7c0311ae5f8224f30179fefeae9822a72ec5 +SIZE (Molcas-OpenMolcas-1cda3772686cbf99a4af695929a12d563c795ca2_GL0.tar.gz) = 39553764 diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c index 3044e1ea5261..7e19778aa38c 100644 --- a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c +++ b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c @@ -1,11 +1,11 @@ ---- src/mma_util/cgetshmem.c.orig 2022-05-24 05:38:26 UTC +--- src/mma_util/cgetshmem.c.orig 2023-06-12 11:58:03 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); +@@ -137,6 +137,8 @@ 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);*/ ++ 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-plist b/science/openmolcas/pkg-plist index 4e1f40919aca..692fe62c5e1a 100644 --- a/science/openmolcas/pkg-plist +++ b/science/openmolcas/pkg-plist @@ -1,215 +1,217 @@ %%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/level.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/symmetrize.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/level.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