Date: Sat, 1 Sep 2018 18:31:54 +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: r478713 - in head/science: . py-gpaw Message-ID: <201809011831.w81IVsGm007904@repo.freebsd.org>
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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@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/
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