Date: Thu, 14 Jun 2018 05:52:57 +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: r472355 - in head/science: . atompaw Message-ID: <201806140552.w5E5qvah041933@repo.freebsd.org>
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Author: yuri Date: Thu Jun 14 05:52:57 2018 New Revision: 472355 URL: https://svnweb.freebsd.org/changeset/ports/472355 Log: New port: science/atompaw: Tool for projector augmented wave functions for molecular simulations Added: head/science/atompaw/ head/science/atompaw/Makefile (contents, props changed) head/science/atompaw/distinfo (contents, props changed) head/science/atompaw/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Jun 14 05:50:57 2018 (r472354) +++ head/science/Makefile Thu Jun 14 05:52:57 2018 (r472355) @@ -26,6 +26,7 @@ SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch + SUBDIR += atompaw SUBDIR += avogadro SUBDIR += bddsolve SUBDIR += bft Added: head/science/atompaw/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/Makefile Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,28 @@ +# $FreeBSD$ + +PORTNAME= atompaw +PORTVERSION= 4.0.0.14 +CATEGORIES= science +MASTER_SITES= http://www.wfu.edu/~natalie/papers/pwpaw/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Tool for projector augmented wave functions for molecular simulations + +LICENSE= BSD3CLAUSE + +LIB_DEPENDS= liblapack.so:math/lapack \ + libblas.so:math/blas + +OPTIONS_DEFINE= DOCS + +USES= fortran gmake libtool +GNU_CONFIGURE= yes +MAKE_JOBS_UNSAFE= yes + +PORTDOCS= * + +PLIST_FILES= bin/atompaw \ + bin/graphatom \ + lib/libatompaw.a + +.include <bsd.port.mk> Added: head/science/atompaw/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/distinfo Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,3 @@ +TIMESTAMP = 1493752405 +SHA256 (atompaw-4.0.0.14.tar.gz) = 8163974c8af93d8257b2e8db90eda635da64055faef3543cd4e74eb4a4a73d77 +SIZE (atompaw-4.0.0.14.tar.gz) = 5616545 Added: head/science/atompaw/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/pkg-descr Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,8 @@ +atompaw is a tool to generate projector and basis functions needed for +performing electronic structure calculations based on the projector +augmented wave (PAW) method. + +PAW method is based on the publication +http://www.sciencedirect.com/science/article/pii/S0370157300000077 + +WWW: http://users.wfu.edu/natalie/papers/pwpaw/
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