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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-06-19 09:52:15 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-06-19 10:01:28 +0000 |
| commit | 30c83a16357160df2b8eaacf28d3b6ad5c965eb9 (patch) | |
| tree | 5efeb9bbfdcbcb2709870acb547a80f14905870b /science | |
| parent | 5170dca9beed71f62288f39c51ef8deabb0157c9 (diff) | |
| download | ports-30c83a16357160df2b8eaacf28d3b6ad5c965eb9.tar.gz ports-30c83a16357160df2b8eaacf28d3b6ad5c965eb9.zip | |
science/py-asap3: New port: Classical potentials for MD with ASE
Diffstat (limited to 'science')
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-asap3/Makefile | 24 | ||||
| -rw-r--r-- | science/py-asap3/distinfo | 3 | ||||
| -rw-r--r-- | science/py-asap3/pkg-descr | 4 |
4 files changed, 32 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index a86421412e40..fa98002f91a9 100644 --- a/science/Makefile +++ b/science/Makefile @@ -256,6 +256,7 @@ SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access + SUBDIR += py-asap3 SUBDIR += py-asdf SUBDIR += py-asdf-standard SUBDIR += py-asdf-transform-schemas diff --git a/science/py-asap3/Makefile b/science/py-asap3/Makefile new file mode 100644 index 000000000000..b8fceab9a29d --- /dev/null +++ b/science/py-asap3/Makefile @@ -0,0 +1,24 @@ +PORTNAME= asap3 +DISTVERSION= 3.12.8 +CATEGORIES= science python # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Classical potentials for MD with ASE + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYNUMPY} +LIB_DEPENDS= libmpich.so:net/mpich # not sure if this is used +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} + +USES= localbase python:3.7+ +USE_PYTHON= distutils concurrent autoplist pytest + +post-install: + @${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_asap.cpython-38.so + +.include <bsd.port.mk> diff --git a/science/py-asap3/distinfo b/science/py-asap3/distinfo new file mode 100644 index 000000000000..502c1464d363 --- /dev/null +++ b/science/py-asap3/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1655628206 +SHA256 (asap3-3.12.8.tar.gz) = bc0e94fb3f6ab62b5cc9f0822ae59022e83f450af6f452d159a0e34a22372d11 +SIZE (asap3-3.12.8.tar.gz) = 851171 diff --git a/science/py-asap3/pkg-descr b/science/py-asap3/pkg-descr new file mode 100644 index 000000000000..35c4e41c140e --- /dev/null +++ b/science/py-asap3/pkg-descr @@ -0,0 +1,4 @@ +ASAP is a calculator for doing large-scale classical molecular +dynamics within the Campos Atomic Simulation Environment (ASE). + +WWW: https://wiki.fysik.dtu.dk/asap |