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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-09-01 18:31:54 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-09-01 18:31:54 +0000 |
| commit | 70dd01bab580ed24555f6315f055a9243080bccc (patch) | |
| tree | ca3b2078a057e96f2c1c0ec5984a560b13d1f69b /science/py-gpaw | |
| parent | 6eb7a59ccdec38da114bbef7c0c1db8113f4eda3 (diff) | |
| download | ports-70dd01bab580ed24555f6315f055a9243080bccc.tar.gz ports-70dd01bab580ed24555f6315f055a9243080bccc.zip | |
New port: science/py-gpaw: DFT and beyond within the projector-augmented wave method in chemistry
Notes
Notes:
svn path=/head/; revision=478713
Diffstat (limited to 'science/py-gpaw')
| -rw-r--r-- | science/py-gpaw/Makefile | 30 | ||||
| -rw-r--r-- | science/py-gpaw/distinfo | 3 | ||||
| -rw-r--r-- | science/py-gpaw/pkg-descr | 6 |
3 files changed, 39 insertions, 0 deletions
diff --git a/science/py-gpaw/Makefile b/science/py-gpaw/Makefile new file mode 100644 index 000000000000..a3aad0e5a863 --- /dev/null +++ b/science/py-gpaw/Makefile @@ -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> diff --git a/science/py-gpaw/distinfo b/science/py-gpaw/distinfo new file mode 100644 index 000000000000..832e5157d08e --- /dev/null +++ b/science/py-gpaw/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1534999050 +SHA256 (gpaw-1.4.0.tar.gz) = 9d4f4ab13f179c4998e33997cb06e4a66698a19b64c283e4dfaf9aab3be66ccc +SIZE (gpaw-1.4.0.tar.gz) = 1379946 diff --git a/science/py-gpaw/pkg-descr b/science/py-gpaw/pkg-descr new file mode 100644 index 000000000000..21ddb9140a0d --- /dev/null +++ b/science/py-gpaw/pkg-descr @@ -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/ |