Date: Mon, 17 Jan 2022 05:15:14 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 9d5d7aa9abae - main - science/libmbd: New port: Many-body dispersion library Message-ID: <202201170515.20H5FEep021983@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=9d5d7aa9abae6afb23eda71de6bdc6e8aa3dfe43 commit 9d5d7aa9abae6afb23eda71de6bdc6e8aa3dfe43 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-01-17 04:36:24 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-01-17 05:15:11 +0000 science/libmbd: New port: Many-body dispersion library --- science/Makefile | 1 + science/libmbd/Makefile | 16 ++++++++++++++++ science/libmbd/distinfo | 3 +++ science/libmbd/pkg-descr | 10 ++++++++++ science/libmbd/pkg-plist | 25 +++++++++++++++++++++++++ 5 files changed, 55 insertions(+) diff --git a/science/Makefile b/science/Makefile index 935c95f81d8d..1c98e66d2174 100644 --- a/science/Makefile +++ b/science/Makefile @@ -135,6 +135,7 @@ SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear + SUBDIR += libmbd SUBDIR += libmsym SUBDIR += liboglappth SUBDIR += libquantum diff --git a/science/libmbd/Makefile b/science/libmbd/Makefile new file mode 100644 index 000000000000..9c1c0a0aa6b5 --- /dev/null +++ b/science/libmbd/Makefile @@ -0,0 +1,16 @@ +PORTNAME= libmbd +DISTVERSION= 0.12.4 +CATEGORIES= science # chemistry +MASTER_SITES= https://github.com/libmbd/libmbd/releases/download/${DISTVERSION}/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Many-body dispersion library + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libopenblas.so:math/openblas + +USES= cmake:testing fortran + +.include <bsd.port.mk> diff --git a/science/libmbd/distinfo b/science/libmbd/distinfo new file mode 100644 index 000000000000..78cbad9d92b9 --- /dev/null +++ b/science/libmbd/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1642393535 +SHA256 (libmbd-0.12.4.tar.gz) = 4fd1f84d79e6a32f74f8f883f3b16970f89f38b4d3d2b450ffa45d28f3923f6f +SIZE (libmbd-0.12.4.tar.gz) = 62593 diff --git a/science/libmbd/pkg-descr b/science/libmbd/pkg-descr new file mode 100644 index 000000000000..53b20afd6e13 --- /dev/null +++ b/science/libmbd/pkg-descr @@ -0,0 +1,10 @@ +Libmbd implements the many-body dispersion (MBD) method in several +programming languages and frameworks: + +The Fortran implementation is the reference, most advanced +implementation, with support for analytical gradients and distributed +parallelism, and additional functionality beyond the MBD method +itself. It provides a low-level and a high-level Fortran API, as well +as a C API. Furthermore, Python bindings to the C API are provided. + +WWW: https://github.com/libmbd/libmbd diff --git a/science/libmbd/pkg-plist b/science/libmbd/pkg-plist new file mode 100644 index 000000000000..49e5f02ea923 --- /dev/null +++ b/science/libmbd/pkg-plist @@ -0,0 +1,25 @@ +include/mbd/mbd.h +include/mbd/mbd.mod +include/mbd/mbd_c_api.mod +include/mbd/mbd_constants.mod +include/mbd/mbd_coulomb.mod +include/mbd/mbd_damping.mod +include/mbd/mbd_defaults.mod +include/mbd/mbd_dipole.mod +include/mbd/mbd_formulas.mod +include/mbd/mbd_geom.mod +include/mbd/mbd_gradients.mod +include/mbd/mbd_hamiltonian.mod +include/mbd/mbd_lapack.mod +include/mbd/mbd_linalg.mod +include/mbd/mbd_matrix.mod +include/mbd/mbd_methods.mod +include/mbd/mbd_rpa.mod +include/mbd/mbd_scs.mod +include/mbd/mbd_ts.mod +include/mbd/mbd_utils.mod +include/mbd/mbd_vdw_param.mod +include/mbd/mbd_version.mod +lib/cmake/mbd/MbdConfig-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/mbd/MbdConfig.cmake +lib/libmbd.so
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