svn commit: r472355 - in head/science: . atompaw

[Yuri Victorovich]

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 at 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/