Date: Tue, 4 Jan 2022 20:24:19 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: 646aaca321c3 - main - science/dftd4: New port: Atomic-charge dependent london dispersion correction computation Message-ID: <202201042024.204KOJAa013949@gitrepo.freebsd.org>
next in thread | raw e-mail | index | archive | help
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=646aaca321c3eea493a66ccdc539ed76a1cd46b8 commit 646aaca321c3eea493a66ccdc539ed76a1cd46b8 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-01-04 20:23:11 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-01-04 20:23:11 +0000 science/dftd4: New port: Atomic-charge dependent london dispersion correction computation --- science/Makefile | 1 + science/dftd4/Makefile | 23 +++++++++++++++++++++++ science/dftd4/distinfo | 3 +++ science/dftd4/pkg-descr | 4 ++++ science/dftd4/pkg-plist | 37 +++++++++++++++++++++++++++++++++++++ 5 files changed, 68 insertions(+) diff --git a/science/Makefile b/science/Makefile index 200dc92c592e..0b55ab8f4f9d 100644 --- a/science/Makefile +++ b/science/Makefile @@ -63,6 +63,7 @@ SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus + SUBDIR += dftd4 SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += drawxtl diff --git a/science/dftd4/Makefile b/science/dftd4/Makefile new file mode 100644 index 000000000000..e13310b00c50 --- /dev/null +++ b/science/dftd4/Makefile @@ -0,0 +1,23 @@ +PORTNAME= dftd4 +DISTVERSIONPREFIX= v +DISTVERSION= 3.3.0 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Atomic-charge dependent london dispersion correction computation + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +BUILD_DEPENDS= mstore>0:science/mstore +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ + libmulticharge.so:science/multicharge \ + libopenblas.so:math/openblas + +USES= cmake:testing fortran +USE_GITHUB= yes +USE_LDCONFIG= yes + +CMAKE_ON= BUILD_SHARED_LIBS + +.include <bsd.port.mk> diff --git a/science/dftd4/distinfo b/science/dftd4/distinfo new file mode 100644 index 000000000000..40d87247e55a --- /dev/null +++ b/science/dftd4/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1641324209 +SHA256 (dftd4-dftd4-v3.3.0_GH0.tar.gz) = 60d4f30d97cae95a7b48a99e10848ef600b605f9da98c4893a6034bded1a7f24 +SIZE (dftd4-dftd4-v3.3.0_GH0.tar.gz) = 221039 diff --git a/science/dftd4/pkg-descr b/science/dftd4/pkg-descr new file mode 100644 index 000000000000..6bdf1b4d19d1 --- /dev/null +++ b/science/dftd4/pkg-descr @@ -0,0 +1,4 @@ +D4 is - a generally applicable atomic-charge dependent london dispersion +correction calculator. + +WWW: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4 diff --git a/science/dftd4/pkg-plist b/science/dftd4/pkg-plist new file mode 100644 index 000000000000..9b90951b7275 --- /dev/null +++ b/science/dftd4/pkg-plist @@ -0,0 +1,37 @@ +bin/dftd4 +include/dftd4.h +include/dftd4/GNU-10.3.0/dftd4.mod +include/dftd4/GNU-10.3.0/dftd4_api.mod +include/dftd4/GNU-10.3.0/dftd4_blas.mod +include/dftd4/GNU-10.3.0/dftd4_charge.mod +include/dftd4/GNU-10.3.0/dftd4_cutoff.mod +include/dftd4/GNU-10.3.0/dftd4_damping.mod +include/dftd4/GNU-10.3.0/dftd4_damping_atm.mod +include/dftd4/GNU-10.3.0/dftd4_damping_rational.mod +include/dftd4/GNU-10.3.0/dftd4_data.mod +include/dftd4/GNU-10.3.0/dftd4_data_covrad.mod +include/dftd4/GNU-10.3.0/dftd4_data_en.mod +include/dftd4/GNU-10.3.0/dftd4_data_hardness.mod +include/dftd4/GNU-10.3.0/dftd4_data_r4r2.mod +include/dftd4/GNU-10.3.0/dftd4_data_zeff.mod +include/dftd4/GNU-10.3.0/dftd4_disp.mod +include/dftd4/GNU-10.3.0/dftd4_model.mod +include/dftd4/GNU-10.3.0/dftd4_ncoord.mod +include/dftd4/GNU-10.3.0/dftd4_output.mod +include/dftd4/GNU-10.3.0/dftd4_param.mod +include/dftd4/GNU-10.3.0/dftd4_reference.mod +include/dftd4/GNU-10.3.0/dftd4_utils.mod +include/dftd4/GNU-10.3.0/dftd4_version.mod +lib/cmake/dftd4/Findcustom-blas.cmake +lib/cmake/dftd4/Findmctc-lib.cmake +lib/cmake/dftd4/Findmstore.cmake +lib/cmake/dftd4/Findmulticharge.cmake +lib/cmake/dftd4/dftd4-config-version.cmake +lib/cmake/dftd4/dftd4-config.cmake +lib/cmake/dftd4/dftd4-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/dftd4/dftd4-targets.cmake +lib/cmake/dftd4/dftd4-utils.cmake +lib/libdftd4.so +lib/libdftd4.so.3 +lib/libdftd4.so.3.3.0 +libdata/pkgconfig/dftd4.pc
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?202201042024.204KOJAa013949>