Date: Thu, 8 Dec 2022 11:11:31 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: 4924d81ff4ce - main - science/dftd3: New port: S. Grimme's dispersion correction for DFT, Hartree-Fock methods Message-ID: <202212081111.2B8BBVCE039536@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 commit 4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-12-08 11:04:58 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-12-08 11:11:24 +0000 science/dftd3: New port: S. Grimme's dispersion correction for DFT, Hartree-Fock methods --- science/Makefile | 1 + science/dftd3/Makefile | 21 +++++++++++++++++++++ science/dftd3/distinfo | 3 +++ science/dftd3/pkg-descr | 2 ++ 4 files changed, 27 insertions(+) diff --git a/science/Makefile b/science/Makefile index f10f20e71e31..7e79d121dffb 100644 --- a/science/Makefile +++ b/science/Makefile @@ -72,6 +72,7 @@ SUBDIR += dd_package SUBDIR += devisor SUBDIR += dftbplus + SUBDIR += dftd3 SUBDIR += dftd4 SUBDIR += dimod SUBDIR += dirac diff --git a/science/dftd3/Makefile b/science/dftd3/Makefile new file mode 100644 index 000000000000..5506e1290457 --- /dev/null +++ b/science/dftd3/Makefile @@ -0,0 +1,21 @@ +PORTNAME= dftd3 +DISTVERSIONPREFIX= v +DISTVERSION= 3.2.0-3 +DISTVERSIONSUFFIX= -g8e5463e +CATEGORIES= science # quantum-chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= S. Grimme's dispersion correction for DFT, Hartree-Fock methods +WWW= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3 + +LICENSE= GPLv1+ +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake fortran + +USE_GITHUB= yes +GH_ACCOUNT= loriab + +PLIST_FILES= bin/dftd3 + +.include <bsd.port.mk> diff --git a/science/dftd3/distinfo b/science/dftd3/distinfo new file mode 100644 index 000000000000..613f44bbcf9c --- /dev/null +++ b/science/dftd3/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1670495434 +SHA256 (loriab-dftd3-v3.2.0-3-g8e5463e_GH0.tar.gz) = 9a8ae1cf19efb20dd0ac0be59661dd37a8a45b42bf804490341ab051c0525405 +SIZE (loriab-dftd3-v3.2.0-3-g8e5463e_GH0.tar.gz) = 560751 diff --git a/science/dftd3/pkg-descr b/science/dftd3/pkg-descr new file mode 100644 index 000000000000..428ed7f0ff8a --- /dev/null +++ b/science/dftd3/pkg-descr @@ -0,0 +1,2 @@ +S. Grimme's dispersion correction for DFT, Hartree-Fock, and semi-empirical +quantum chemical methods.
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