svn commit: r478713 - in head/science: . py-gpaw

[Yuri Victorovich]

Author: yuri
Date: Sat Sep  1 18:31:54 2018
New Revision: 478713
URL: https://svnweb.freebsd.org/changeset/ports/478713

Log:
  New port: science/py-gpaw:  DFT and beyond within the projector-augmented wave method in chemistry

Added:
  head/science/py-gpaw/
  head/science/py-gpaw/Makefile   (contents, props changed)
  head/science/py-gpaw/distinfo   (contents, props changed)
  head/science/py-gpaw/pkg-descr   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Sat Sep  1 18:17:53 2018	(r478712)
+++ head/science/Makefile	Sat Sep  1 18:31:54 2018	(r478713)
@@ -190,6 +190,7 @@
     SUBDIR += py-cdo
     SUBDIR += py-coards
     SUBDIR += py-dlib
+    SUBDIR += py-gpaw
     SUBDIR += py-gsd
     SUBDIR += py-h5py
     SUBDIR += py-hcluster

Added: head/science/py-gpaw/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-gpaw/Makefile	Sat Sep  1 18:31:54 2018	(r478713)
@@ -0,0 +1,30 @@
+# $FreeBSD$
+
+PORTNAME=	gpaw
+DISTVERSION=	1.4.0
+CATEGORIES=	science python
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	DFT and beyond within the projector-augmented wave method in chemistry
+
+LICENSE=	GPLv3+
+
+BUILD_DEPENDS=	${PYNUMPY}
+LIB_DEPENDS=	libmpich.so:net/mpich2 \
+		libopenblas.so:math/openblas \
+		libxc.so:science/libxc
+RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
+		${PYNUMPY}
+
+USES=		gettext-runtime localbase python shebangfix
+GH_ACCOUNT=	psychopy
+USE_PYTHON=	distutils concurrent autoplist
+SHEBANG_FILES=	tools/*
+
+post-install:
+	@${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/gpaw-python ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_gpaw.so
+
+.include <bsd.port.mk>

Added: head/science/py-gpaw/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-gpaw/distinfo	Sat Sep  1 18:31:54 2018	(r478713)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1534999050
+SHA256 (gpaw-1.4.0.tar.gz) = 9d4f4ab13f179c4998e33997cb06e4a66698a19b64c283e4dfaf9aab3be66ccc
+SIZE (gpaw-1.4.0.tar.gz) = 1379946

Added: head/science/py-gpaw/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-gpaw/pkg-descr	Sat Sep  1 18:31:54 2018	(r478713)
@@ -0,0 +1,6 @@
+GPAW is a density-functional theory (DFT) Python code based on the
+projector-augmented wave (PAW) method and the atomic simulation
+environment (ASE). It uses plane-waves, atom-centered basis-functions
+or real-space uniform grids combined with multigrid methods.
+
+WWW: https://wiki.fysik.dtu.dk/gpaw/