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Wed, 7 Dec 2022 12:06:00 GMT (envelope-from git) Date: Wed, 7 Dec 2022 12:06:00 GMT Message-Id: <202212071206.2B7C60e0056505@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 7a261059bb57 - main - science/mp2d: New port: Program for calculating the MP2D dispersion energy List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 7a261059bb57625c890a0444e77c28bbfd67153c Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=7a261059bb57625c890a0444e77c28bbfd67153c commit 7a261059bb57625c890a0444e77c28bbfd67153c Author: Yuri Victorovich AuthorDate: 2022-12-07 12:04:25 +0000 Commit: Yuri Victorovich CommitDate: 2022-12-07 12:04:25 +0000 science/mp2d: New port: Program for calculating the MP2D dispersion energy --- science/Makefile | 1 + science/mp2d/Makefile | 19 +++++++++++++++++++ science/mp2d/distinfo | 3 +++ science/mp2d/pkg-descr | 11 +++++++++++ science/mp2d/pkg-plist | 4 ++++ 5 files changed, 38 insertions(+) diff --git a/science/Makefile b/science/Makefile index 2b60a49bfe35..f10f20e71e31 100644 --- a/science/Makefile +++ b/science/Makefile @@ -192,6 +192,7 @@ SUBDIR += molscript SUBDIR += molsketch SUBDIR += mopac + SUBDIR += mp2d SUBDIR += mpb SUBDIR += mpqc SUBDIR += mrchem diff --git a/science/mp2d/Makefile b/science/mp2d/Makefile new file mode 100644 index 000000000000..87fbd82c82f8 --- /dev/null +++ b/science/mp2d/Makefile @@ -0,0 +1,19 @@ +PORTNAME= mp2d +DISTVERSION= f20190610 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Program for calculating the MP2D dispersion energy +WWW= https://github.com/Chandemonium/MP2D + +LICENSE= MIT +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:testing + +USE_GITHUB= yes +GH_ACCOUNT= Chandemonium +GH_PROJECT= MP2D +GH_TAGNAME= c6c7f86 + +.include diff --git a/science/mp2d/distinfo b/science/mp2d/distinfo new file mode 100644 index 000000000000..cd124fc9852c --- /dev/null +++ b/science/mp2d/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1670414281 +SHA256 (Chandemonium-MP2D-f20190610-c6c7f86_GH0.tar.gz) = 57c4f15a9bb2e862dd173b944b50a9b389f9d9fda7c5294f44c28663ab045946 +SIZE (Chandemonium-MP2D-f20190610-c6c7f86_GH0.tar.gz) = 28292 diff --git a/science/mp2d/pkg-descr b/science/mp2d/pkg-descr new file mode 100644 index 000000000000..1b445e850427 --- /dev/null +++ b/science/mp2d/pkg-descr @@ -0,0 +1,11 @@ +MP2D is an open-source code (MIT license, see below) for calculating +van der Waals dispersion for second-order Moller-Plesset pertubation +theory. The calculation of the MP2D dispersion correction is analogous +to MP2C: + E_MP2D = E_MP2 - E_UCHF + E_CKS + +The UCHF and CKS dispersion energies are calculated according to Grimme's D3 +method. The CKS coefficients identical to those used in D3. The UCHF +coefficients were calculated specifically for this work. Dispersion +coefficients are currently available for the following elements: + H, B, C, N, O, F, Ne, P, S, Cl, Ar, Br diff --git a/science/mp2d/pkg-plist b/science/mp2d/pkg-plist new file mode 100644 index 000000000000..0c5b2fdf2263 --- /dev/null +++ b/science/mp2d/pkg-plist @@ -0,0 +1,4 @@ +bin/mp2d +%%DATADIR%%/CKS_C6coeffs.dat +%%DATADIR%%/UCHF_C6coeffs.dat +%%DATADIR%%/mp2d_parameters.dat