From nobody Thu Dec 8 11:11:31 2022 X-Original-To: dev-commits-ports-all@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4NSWgR4cWXz4jBsb; Thu, 8 Dec 2022 11:11:31 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4NSWgR4BL7z4LJp; Thu, 8 Dec 2022 11:11:31 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670497891; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=5jFzboHp5EMQKWa86E50rm4pAPwByms4RynCRpNXgSw=; b=Ih4AYo4kDkPPP9DIK8HJX9E0C9QE3v9z+Tm6/beSIsiKBmkDCmx8/45V63jARsvRuVus3/ 4BRqaumbq5sjFu4NmXHilaDbt72RJwdBB5Qv2F2FlxNC2xU5TOuJtLACCQeHAHyq9GcR4R ICLvXYH6iTzxt/b737CSq1M+3+z62H6sTSw6xoxs2mrdB77Jb8siDWz3Ro2+VRHOK3FhXG 7W7X3meEoMMcQI6A7cEFr7wrI3KvPX3O2nLNvyHUWt+yb9Et8JaquZzpzaErrWBCY6LE6v d75H3C2/CKLGJBaFw0Wb74TAGoPzKPH0l9qfA9OJUgo9T45S+/+foLP33K6ULQ== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1670497891; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=5jFzboHp5EMQKWa86E50rm4pAPwByms4RynCRpNXgSw=; b=U3QBM1Yk6fmKn7CxMWcshsxrBJ9DG+suVDnKXaiSWFp9heJesFAgNi2dAcm7J6S6v8nxXh wccLxemQdvdltjstguhfOi0NhDBGYkz+F/f4cZO3Yjasjox3vGrWFiFd1zshPacHUyPK8d ue3JxPeCpwwXDoBt0rWmfo73qFyzq/0Ke2Cm+dASw6EQB7tiKgSUs26X6CniM7gLVcCDSI 9MDQlv3FjpFGcpR1B4R9xFR+X16phMaGY8iQEAok/yIumnclKnz5TkfjTQh0kKJOeS12LN p9a8lsYe11BaM9uRcop18I1JxLyAlDwvkIIX2ac2Itw8qKYRBnqOjmHEcvdzcA== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1670497891; a=rsa-sha256; cv=none; b=loA9O8eiEEF1OBFDBbMzWskTqGA8u+7uOCdFMS3sIdQXfvOGUjUr090dwaBBCdUet8QSdS 2YSjp2v5rz7AXh0TT/drcluzXTKj35zKDBOhdDpECMqho6+VM2AhmwTjGF5ySwI+K5wUmF MlTteR63DUte+JRSg0Wg51Fp1M/QBhdAD78+0VdapE6sKMdE6nVEnTzcn2fdY6zB8gojLn KhuG+bG6mp0QTjIHIEMHC2LbZf0TPPu//+hlt8Ec8lrliiOsPjWYudJt/a63HBmxnYeaZ9 Kgi0ugDdjez/tFpDTJzzgAPD3lwsA/KCJwtWIBLX/eHjQsMsP/ObQXrlNXcxlQ== Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 4NSWgR37vJzt4j; Thu, 8 Dec 2022 11:11:31 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2B8BBVxQ039537; Thu, 8 Dec 2022 11:11:31 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2B8BBVCE039536; Thu, 8 Dec 2022 11:11:31 GMT (envelope-from git) Date: Thu, 8 Dec 2022 11:11:31 GMT Message-Id: <202212081111.2B8BBVCE039536@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: 4924d81ff4ce - main - science/dftd3: New port: S. Grimme's dispersion correction for DFT, Hartree-Fock methods List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@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: 4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 commit 4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 Author: Yuri Victorovich AuthorDate: 2022-12-08 11:04:58 +0000 Commit: Yuri Victorovich 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 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.