Date: Tue, 14 Nov 2017 04:31:59 +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: r454160 - in head/science: . libefp Message-ID: <201711140431.vAE4Vxox029104@repo.freebsd.org>
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Author: yuri Date: Tue Nov 14 04:31:58 2017 New Revision: 454160 URL: https://svnweb.freebsd.org/changeset/ports/454160 Log: New port: science/libefp: Effective fragment potential method in quantum chemistry Approved by: tcberner (mentor) Differential Revision: https://reviews.freebsd.org/D13072 Added: head/science/libefp/ head/science/libefp/Makefile (contents, props changed) head/science/libefp/distinfo (contents, props changed) head/science/libefp/pkg-descr (contents, props changed) head/science/libefp/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue Nov 14 02:30:17 2017 (r454159) +++ head/science/Makefile Tue Nov 14 04:31:58 2017 (r454160) @@ -75,6 +75,7 @@ SUBDIR += lamprop SUBDIR += libaec SUBDIR += libctl + SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libghemical SUBDIR += libint Added: head/science/libefp/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libefp/Makefile Tue Nov 14 04:31:58 2017 (r454160) @@ -0,0 +1,22 @@ +# $FreeBSD$ + +PORTNAME= libefp +DISTVERSION= 1.4.2 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Effective fragment potential method in quantum chemistry + +LICENSE= BSD2CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource +USE_GITHUB= yes +GH_ACCOUNT= ilyak +USE_LDCONFIG= yes + +CMAKE_ARGS+= -DBUILD_SHARED_LIBS:BOOL=ON +CMAKE_ARGS+= -DENABLE_XHOST:BOOL=OFF +CMAKE_ARGS+= -DFRAGLIB_DEEP:BOOL=OFF # configuration in dependencies fails without this + +.include <bsd.port.mk> Added: head/science/libefp/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libefp/distinfo Tue Nov 14 04:31:58 2017 (r454160) @@ -0,0 +1,3 @@ +TIMESTAMP = 1510556535 +SHA256 (ilyak-libefp-1.4.2_GH0.tar.gz) = 23138eef66d9fbbd0da31b3130dff693cd91aab00daa78c2883147584142d594 +SIZE (ilyak-libefp-1.4.2_GH0.tar.gz) = 5613674 Added: head/science/libefp/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libefp/pkg-descr Tue Nov 14 04:31:58 2017 (r454160) @@ -0,0 +1,9 @@ +LIBEFP is a full implementation of the Effective Fragment Potential (EFP) +method (EFP can be viewed as an advanced first-principles-based force-field, +see Kaliman et al., JCC, 2013). LIBEFP facilitates extension of unique +electronic structure methodologies designed for accurate simulations in the +gas phase to condensed phases via QM/EFP. LIBEFP is designed to give developers +of quantum chemistry software an easy way to add EFP support to their favourite +package. + +WWW: https://libefp.github.io Added: head/science/libefp/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/libefp/pkg-plist Tue Nov 14 04:31:58 2017 (r454160) @@ -0,0 +1,53 @@ +include/efp.h +lib/libefp.so +share/cmake/libefp/libefpConfig.cmake +share/cmake/libefp/libefpConfigVersion.cmake +share/cmake/libefp/libefpTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/libefp/libefpTargets.cmake +%%DATADIR%%/fraglib/2aminopyridine.efp +%%DATADIR%%/fraglib/acetamide-gp.efp +%%DATADIR%%/fraglib/acetamide-hb.efp +%%DATADIR%%/fraglib/aceticacid-gp.efp +%%DATADIR%%/fraglib/aceticacid-hb.efp +%%DATADIR%%/fraglib/acetone.efp +%%DATADIR%%/fraglib/adenine-stack.efp +%%DATADIR%%/fraglib/adenine-wc.efp +%%DATADIR%%/fraglib/ammonia.efp +%%DATADIR%%/fraglib/benzene.efp +%%DATADIR%%/fraglib/c2h5oh.efp +%%DATADIR%%/fraglib/c6h6.efp +%%DATADIR%%/fraglib/ccl4.efp +%%DATADIR%%/fraglib/ch3oh.efp +%%DATADIR%%/fraglib/ch4.efp +%%DATADIR%%/fraglib/cl2.efp +%%DATADIR%%/fraglib/cyclopentane.efp +%%DATADIR%%/fraglib/dcm.efp +%%DATADIR%%/fraglib/dmso.efp +%%DATADIR%%/fraglib/ethane.efp +%%DATADIR%%/fraglib/ethene.efp +%%DATADIR%%/fraglib/ethyne.efp +%%DATADIR%%/fraglib/formamide.efp +%%DATADIR%%/fraglib/formicacid.efp +%%DATADIR%%/fraglib/h2.efp +%%DATADIR%%/fraglib/h2o.efp +%%DATADIR%%/fraglib/hydrogencyanide.efp +%%DATADIR%%/fraglib/indole.efp +%%DATADIR%%/fraglib/methane.efp +%%DATADIR%%/fraglib/methanol.efp +%%DATADIR%%/fraglib/methylamine.efp +%%DATADIR%%/fraglib/neopentane.efp +%%DATADIR%%/fraglib/nh3.efp +%%DATADIR%%/fraglib/nmethylacetamide.efp +%%DATADIR%%/fraglib/pentacene.efp +%%DATADIR%%/fraglib/pentane.efp +%%DATADIR%%/fraglib/phenol.efp +%%DATADIR%%/fraglib/pyrazine.efp +%%DATADIR%%/fraglib/pyridine.efp +%%DATADIR%%/fraglib/pyridone.efp +%%DATADIR%%/fraglib/tetracene.efp +%%DATADIR%%/fraglib/thymine-stack.efp +%%DATADIR%%/fraglib/thymine-wc.efp +%%DATADIR%%/fraglib/uracil-gp.efp +%%DATADIR%%/fraglib/uracil.efp +%%DATADIR%%/fraglib/water.efp +%%DATADIR%%/makefp.inp
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