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science/gbtolib: New port: High-performance library for evaluation of molecular integrals

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This commit is contained in:
Yuri Victorovich 2022-05-24 17:02:33 -07:00
parent c72ca16f31
commit b9c18e8d11
5 changed files with 76 additions and 0 deletions
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1
science/Makefile
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@ -91,6 +91,7 @@
SUBDIR += fvcom-mpi SUBDIR += fvcom-mpi
SUBDIR += gabedit SUBDIR += gabedit
SUBDIR += gamess-us SUBDIR += gamess-us
SUBDIR += gbtolib
SUBDIR += gchemutils SUBDIR += gchemutils
SUBDIR += gdma SUBDIR += gdma
SUBDIR += getdp SUBDIR += getdp

26
science/gbtolib/Makefile Normal file
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@ -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 <bsd.port.mk>

3
science/gbtolib/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1653435468
SHA256 (GBTOLib-3.0.3.zip) = 5110ddf6f3c9993c56ecca99df1fbb071e6402a31e0f599f2db8ad73a72de0b1
SIZE (GBTOLib-3.0.3.zip) = 4322269

3
science/gbtolib/pkg-descr Normal file
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@ -0,0 +1,3 @@
GBTOlib: a high-performance library for evaluation of molecular integrals.
WWW: https://zenodo.org/record/5798035#.Yo1sazXMKV4

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science/gbtolib/pkg-plist Normal file
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@ -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