git: b9c18e8d1118 - main - science/gbtolib: New port: High-performance library for evaluation of molecular integrals

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=b9c18e8d11185549dd7cbe896ba503176d33c11b

commit b9c18e8d11185549dd7cbe896ba503176d33c11b
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-05-25 00:02:33 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
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 <bsd.port.mk>
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