Date: Mon, 13 Nov 2017 06:08:41 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r454100 - in head/science: . dkh Message-ID: <201711130608.vAD68f0t057295@repo.freebsd.org>
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Author: yuri Date: Mon Nov 13 06:08:40 2017 New Revision: 454100 URL: https://svnweb.freebsd.org/changeset/ports/454100 Log: New port: science/dkh: Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction Approved by: tcberner (mentor) Differential Revision: https://reviews.freebsd.org/D13068 Added: head/science/dkh/ head/science/dkh/Makefile (contents, props changed) head/science/dkh/distinfo (contents, props changed) head/science/dkh/pkg-descr (contents, props changed) head/science/dkh/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Mon Nov 13 05:19:42 2017 (r454099) +++ head/science/Makefile Mon Nov 13 06:08:40 2017 (r454100) @@ -39,6 +39,7 @@ SUBDIR += crf++ SUBDIR += dcl SUBDIR += devisor + SUBDIR += dkh SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte Added: head/science/dkh/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dkh/Makefile Mon Nov 13 06:08:40 2017 (r454100) @@ -0,0 +1,20 @@ +# $FreeBSD$ + +PORTNAME= dkh +DISTVERSIONPREFIX= v +DISTVERSION= 1.2 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction + +LICENSE= GPLv3 + +USES= cmake:outsource fortran +USE_GITHUB= yes +GH_ACCOUNT= psi4 +USE_LDCONFIG= yes + +CMAKE_ARGS= -DBUILD_SHARED_LIBS:BOOL=ON + +.include <bsd.port.mk> Added: head/science/dkh/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dkh/distinfo Mon Nov 13 06:08:40 2017 (r454100) @@ -0,0 +1,3 @@ +TIMESTAMP = 1510543279 +SHA256 (psi4-dkh-v1.2_GH0.tar.gz) = 757cd4f9c1bf9a1c63c980e4478115b5a2a750b80b477522d7090d2326e43a1d +SIZE (psi4-dkh-v1.2_GH0.tar.gz) = 15669 Added: head/science/dkh/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dkh/pkg-descr Mon Nov 13 06:08:40 2017 (r454100) @@ -0,0 +1,10 @@ +Computation of Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic +correction at 2nd-4th order wrapped in CMake for the Psi4 project. + +It is based on these publications: +* A. Wolf, M. Reiher, B. A. Hess, J. Chem. Phys. 117, 9215 (2002); + http://dx.doi.org/10.1063/1.1515314 +* M. Reiher, A. Wolf, J. Chem. Phys. 121, 10945 (2004); + http://dx.doi.org/10.1063/1.1818681 + +WWW: http://www.reiher.ethz.ch/software/dkh-x2c.html Added: head/science/dkh/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/dkh/pkg-plist Mon Nov 13 06:08:40 2017 (r454100) @@ -0,0 +1,6 @@ +include/DKH/DKH_MANGLE.h +lib/libdkh.so +share/cmake/dkh/dkhConfig.cmake +share/cmake/dkh/dkhConfigVersion.cmake +share/cmake/dkh/dkhTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/dkh/dkhTargets.cmake
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