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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-10-16 23:33:48 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-10-16 23:56:19 +0000 |
| commit | b57cde219d58fc7e96b13f8baa3ffa9860e1c26c (patch) | |
| tree | 98e60e6a4234949a90821a4f055c427d04de563e /science/py-pyberny | |
| parent | 506eb0c26e89549705788b9d79df6227e358f96c (diff) | |
| download | ports-b57cde219d58fc7e96b13f8baa3ffa9860e1c26c.tar.gz ports-b57cde219d58fc7e96b13f8baa3ffa9860e1c26c.zip | |
science/py-pyberny: New port: Optimizer of molecular geometries with respect to the total energy
Diffstat (limited to 'science/py-pyberny')
| -rw-r--r-- | science/py-pyberny/Makefile | 24 | ||||
| -rw-r--r-- | science/py-pyberny/distinfo | 3 | ||||
| -rw-r--r-- | science/py-pyberny/pkg-descr | 12 |
3 files changed, 39 insertions, 0 deletions
diff --git a/science/py-pyberny/Makefile b/science/py-pyberny/Makefile new file mode 100644 index 000000000000..c6a33367dd9c --- /dev/null +++ b/science/py-pyberny/Makefile @@ -0,0 +1,24 @@ +PORTNAME= pyberny +DISTVERSION= 0.6.3 +CATEGORIES= science # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Optimizer of molecular geometries with respect to the total energy + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +RUN_DEPENDS= ${PYNUMPY} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} + +USES= python:3.5+ +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +do-test: install # no tests run, see https://github.com/jhrmnn/pyberny/issues/36 + @cd ${WRKSRC} && pytest -rs --pyargs berny + +.include <bsd.port.mk> diff --git a/science/py-pyberny/distinfo b/science/py-pyberny/distinfo new file mode 100644 index 000000000000..8b9b0eb3b031 --- /dev/null +++ b/science/py-pyberny/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1634426542 +SHA256 (pyberny-0.6.3.tar.gz) = b4bd9d3d2d58261e8f1d91b8204cc563617044d4b9daf6aae8feee31893cb336 +SIZE (pyberny-0.6.3.tar.gz) = 25628 diff --git a/science/py-pyberny/pkg-descr b/science/py-pyberny/pkg-descr new file mode 100644 index 000000000000..0de3201f0703 --- /dev/null +++ b/science/py-pyberny/pkg-descr @@ -0,0 +1,12 @@ +PyBerny is an optimizer of molecular geometries with respect to the total +energy, using nuclear gradient information. + +In each step, it takes energy and Cartesian gradients as an input, and returns +a new equilibrium structure estimate. + +The package implements a single optimization algorithm, which is an amalgam of +several techniques, comprising the quasi-Newton method, redundant internal +coordinates, an iterative Hessian approximation, a trust region scheme, and +linear search. The algorithm is described in more detailed in the documentation. + +WWW: https://github.com/jhrmnn/pyberny |