svn commit: r454160 - in head/science: . libefp

[Yuri Victorovich]

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 at 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