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Wed, 25 May 2022 00:03:17 GMT (envelope-from git) Date: Wed, 25 May 2022 00:03:17 GMT Message-Id: <202205250003.24P03Huh092244@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: b9c18e8d1118 - main - science/gbtolib: New port: High-performance library for evaluation of molecular integrals List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: b9c18e8d11185549dd7cbe896ba503176d33c11b Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=b9c18e8d11185549dd7cbe896ba503176d33c11b commit b9c18e8d11185549dd7cbe896ba503176d33c11b Author: Yuri Victorovich AuthorDate: 2022-05-25 00:02:33 +0000 Commit: Yuri Victorovich CommitDate: 2022-05-25 00:02:33 +0000 science/gbtolib: New port: High-performance library for evaluation of molecular integrals --- science/Makefile | 1 + science/gbtolib/Makefile | 26 ++++++++++++++++++++++++++ science/gbtolib/distinfo | 3 +++ science/gbtolib/pkg-descr | 3 +++ science/gbtolib/pkg-plist | 43 +++++++++++++++++++++++++++++++++++++++++++ 5 files changed, 76 insertions(+) diff --git a/science/Makefile b/science/Makefile index 98ca59dbb9db..632ca3d3067e 100644 --- a/science/Makefile +++ b/science/Makefile @@ -91,6 +91,7 @@ SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us + SUBDIR += gbtolib SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp diff --git a/science/gbtolib/Makefile b/science/gbtolib/Makefile new file mode 100644 index 000000000000..ec8fcdbf995f --- /dev/null +++ b/science/gbtolib/Makefile @@ -0,0 +1,26 @@ +PORTNAME= gbtolib +DISTVERSION= 3.0.3 +CATEGORIES= science # chemistry, physics +MASTER_SITES= https://zenodo.org/record/5798035/files/ +DISTNAME= GBTOLib-${DISTVERSION} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= High-performance library for evaluation of molecular integrals + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libopenblas.so:math/openblas + +USES= cmake fortran zip + +CMAKE_ON= BUILD_SHARED_LIBS +CMAKE_OFF= BUILD_DOC BUILD_TESTING + +OPTIONS_DEFINE= MPI + +MPI_CMAKE_BOOL= WITH_MPI +MPI_CMAKE_ON= -DMPIEXEC_EXECUTABLE=${LOCALBASE}/bin/mpiexec +MPI_BROKEN= MPI build fails with error: Failed to detemine MPI integer interface. + +.include diff --git a/science/gbtolib/distinfo b/science/gbtolib/distinfo new file mode 100644 index 000000000000..14acb1a0fe93 --- /dev/null +++ b/science/gbtolib/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1653435468 +SHA256 (GBTOLib-3.0.3.zip) = 5110ddf6f3c9993c56ecca99df1fbb071e6402a31e0f599f2db8ad73a72de0b1 +SIZE (GBTOLib-3.0.3.zip) = 4322269 diff --git a/science/gbtolib/pkg-descr b/science/gbtolib/pkg-descr new file mode 100644 index 000000000000..909d403038a2 --- /dev/null +++ b/science/gbtolib/pkg-descr @@ -0,0 +1,3 @@ +GBTOlib: a high-performance library for evaluation of molecular integrals. + +WWW: https://zenodo.org/record/5798035#.Yo1sazXMKV4 diff --git a/science/gbtolib/pkg-plist b/science/gbtolib/pkg-plist new file mode 100644 index 000000000000..4bc4ad226432 --- /dev/null +++ b/science/gbtolib/pkg-plist @@ -0,0 +1,43 @@ +bin/basis_read +bin/print_orbital_table +bin/scatci_integrals +include/gbtolib/atomic_basis_gbl.mod +include/gbtolib/basis_data_generic_gbl.mod +include/gbtolib/blas_lapack_gbl.mod +include/gbtolib/bspline_base_gbl.mod +include/gbtolib/bspline_grid_gbl.mod +include/gbtolib/bto_gto_integrals_gbl.mod +include/gbtolib/bto_integrals_gbl.mod +include/gbtolib/cgto_hgp_gbl.mod +include/gbtolib/cgto_integrals_gbl.mod +include/gbtolib/cgto_pw_expansions_gbl.mod +include/gbtolib/common_obj_gbl.mod +include/gbtolib/const_gbl.mod +include/gbtolib/coupling_obj_gbl.mod +include/gbtolib/data_file_gbl.mod +include/gbtolib/eri_sph_coord_gbl.mod +include/gbtolib/free_scattering_gbl.mod +include/gbtolib/function_integration_gbl.mod +include/gbtolib/general_quadrature_gbl.mod +include/gbtolib/gto_routines_gbl.mod +include/gbtolib/integral_storage_gbl.mod +include/gbtolib/lebedev_gbl.mod +include/gbtolib/molden_const_gbl.mod +include/gbtolib/molden_gbl.mod +include/gbtolib/molecular_basis_gbl.mod +include/gbtolib/mpi_gbl.mod +include/gbtolib/mpi_memory_gbl.mod +include/gbtolib/orbital_routines_gbl.mod +include/gbtolib/orthogonalization_gbl.mod +include/gbtolib/parallel_arrays_gbl.mod +include/gbtolib/pco_gbl.mod +include/gbtolib/phys_const_gbl.mod +include/gbtolib/precisn_gbl.mod +include/gbtolib/quadrature_module_gbl.mod +include/gbtolib/sort_gbl.mod +include/gbtolib/special_functions_gbl.mod +include/gbtolib/symmetry_gbl.mod +include/gbtolib/ukrmol_interface_gbl.mod +include/gbtolib/utils_gbl.mod +include/gbtolib/wigner_cf_gbl.mod +lib/libGBTO.so