diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile index 0843133371ad..0485a6c8d024 100644 --- a/science/openmolcas/Makefile +++ b/science/openmolcas/Makefile @@ -1,66 +1,66 @@ PORTNAME= openmolcas -DISTVERSION= 25.10 +DISTVERSION= 26.02 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= ff0b5d1cb86ae8766625b9018d18260f07e46f52 +GL_TAGNAME= 3cb6f2cd61a5d482611d85c47dcb61f8d51d50ba USE_GITHUB= nodefault -GH_TUPLE= Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \ +GH_TUPLE= Reference-LAPACK:lapack:04b044e0:lapack/External/lapack \ ilyak:libefp:7d1ff5fd:libefp/External/efp \ mcodev31:libmsym:0e0b831c:libmsym/External/libmsym \ - libwfa:libwfa:5a9954ba:libwfa/External/libwfa + libwfa:libwfa:a44aca25: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 068fbd349519..d82a66ba6054 100644 --- a/science/openmolcas/distinfo +++ b/science/openmolcas/distinfo @@ -1,11 +1,11 @@ -TIMESTAMP = 1718517171 -SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2 -SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245 +TIMESTAMP = 1776108627 +SHA256 (Reference-LAPACK-lapack-04b044e0_GH0.tar.gz) = eaa79da0208c117fb0c4a68794f5cd90c716e63db3665d0326c274a5f18ddce8 +SIZE (Reference-LAPACK-lapack-04b044e0_GH0.tar.gz) = 7933907 SHA256 (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 147ba9713bba4f7587c349fb19ff372c4279f011a009d09bd00ec1ae89dba868 SIZE (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 5614915 SHA256 (mcodev31-libmsym-0e0b831c_GH0.tar.gz) = 6572464002360c455285db4423d208f7ca92ab4268ee425dcb7168fe2d02e948 SIZE (mcodev31-libmsym-0e0b831c_GH0.tar.gz) = 87556 -SHA256 (libwfa-libwfa-5a9954ba_GH0.tar.gz) = 5764476a4505ad8b9f30534dfed0590f9b61c455e6f6e321f14fa8d51b86509f -SIZE (libwfa-libwfa-5a9954ba_GH0.tar.gz) = 195688 -SHA256 (Molcas-OpenMolcas-ff0b5d1cb86ae8766625b9018d18260f07e46f52_GL0.tar.gz) = 3849572e4ab48c7e232e5a2cd82a2a47cce7a1edae08148ff8cca6955d7b93a1 -SIZE (Molcas-OpenMolcas-ff0b5d1cb86ae8766625b9018d18260f07e46f52_GL0.tar.gz) = 40045805 +SHA256 (libwfa-libwfa-a44aca25_GH0.tar.gz) = a2452b16246fce3ad1dee33d4f48e5c1c2e385bfa579af06f0441326ea66d973 +SIZE (libwfa-libwfa-a44aca25_GH0.tar.gz) = 195820 +SHA256 (Molcas-OpenMolcas-3cb6f2cd61a5d482611d85c47dcb61f8d51d50ba_GL0.tar.gz) = 428e82e5c2b69387d89b2522c880b4bcf25c194437565a0b31c805c38bd9124a +SIZE (Molcas-OpenMolcas-3cb6f2cd61a5d482611d85c47dcb61f8d51d50ba_GL0.tar.gz) = 44062957 diff --git a/science/openmolcas/files/patch-src_linalg__util_linalg__mod.F90 b/science/openmolcas/files/patch-src_linalg__util_linalg__mod.F90 deleted file mode 100644 index 35291e6a2177..000000000000 --- a/science/openmolcas/files/patch-src_linalg__util_linalg__mod.F90 +++ /dev/null @@ -1,21 +0,0 @@ -- workaround for https://gitlab.com/Molcas/OpenMolcas/-/issues/370 - ---- src/linalg_util/linalg_mod.F90.orig 2022-08-20 17:37:29 UTC -+++ src/linalg_util/linalg_mod.F90 -@@ -341,11 +341,11 @@ subroutine determine_eigenspaces(lambda,dimensions) - integer(kind=iwp) :: i, low - integer(kind=iwp) :: n_spaces - --# ifdef _ADDITIONAL_RUNTIME_CHECK_ -- if (any(lambda(2:) < lambda(:size(lambda)-1))) then -- call abort_('Eigenvalues not sorted in'//__FILE__) -- end if --# endif -+!># ifdef _ADDITIONAL_RUNTIME_CHECK_ -+!> if (any(lambda(2:) < lambda(:size(lambda)-1))) then -+!> call abort_('Eigenvalues not sorted in'//__FILE__) -+!> end if -+!># endif - - call mma_allocate(d_buffer,size(lambda)) - d_buffer(:) = 0 diff --git a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c b/science/openmolcas/files/patch-src_mma__util_cgetshmem.c deleted file mode 100644 index 7e19778aa38c..000000000000 --- a/science/openmolcas/files/patch-src_mma__util_cgetshmem.c +++ /dev/null @@ -1,11 +0,0 @@ ---- src/mma_util/cgetshmem.c.orig 2023-06-12 11:58:03 UTC -+++ src/mma_util/cgetshmem.c -@@ -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);*/