| Name | alchemtest JSON |
| Version |
0.8.0
JSON |
| download |
| home_page | |
| Summary | the simple alchemistry test set |
| upload_time | 2022-12-10 00:39:34 |
| maintainer | Oliver Beckstein |
| docs_url | None |
| author | David Dotson |
| requires_python | |
| license | BSD |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
alchemtest: the simple alchemistry test set
===========================================
|doi| |docs| |build| |cov|
**alchemtest** is a collection of test datasets for alchemical free energy calculations.
The datasets come from a variety of software packages, primarily molecular
dynamics engines, and are used as the test set for `alchemlyb`_.
The package is standalone, however, and can be used for any purpose.
Datasets are released under an `open license`_ that conforms to the
`Open Definition 2.1`_ that allows free use, re-use, redistribution,
modification, separation, for any purpose and without a charge.
.. _`alchemlyb`: https://github.com/alchemistry/alchemlyb
.. _`open license`:
http://opendefinition.org/licenses/#recommended-conformant-licenses
.. _`Open Definition 2.1`: http://opendefinition.org/od/2.1/en/
.. |docs| image:: https://readthedocs.org/projects/alchemtest/badge/?version=latest
:alt: Documentation
:scale: 100%
:target: https://alchemtest.readthedocs.io/en/latest/
.. |doi| image:: https://zenodo.org/badge/83470847.svg
:alt: Zenodo DOI
:scale: 100%
:target: https://zenodo.org/badge/latestdoi/83470847
.. |build| image:: https://github.com/alchemistry/alchemtest/actions/workflows/CI.yaml/badge.svg?branch=master
:alt: Build Status
:scale: 100%
:target: https://github.com/alchemistry/alchemtest/actions/workflows/CI.yaml
.. |cov| image:: https://codecov.io/gh/alchemistry/alchemtest/branch/master/graph/badge.svg
:alt: Code coverage
:scale: 100%
:target: https://codecov.io/gh/alchemistry/alchemtest
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