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eirrgang Update
mpi4py 3.0.3 is now up on pypi and includes the updates for Python 3.8
Latest commit 4067f88 Nov 4, 2019
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admin Rename reference checksum generating target Nov 1, 2019
ci_scripts Update Nov 5, 2019
cmake Merge branch 'gerrit_master' Nov 1, 2019
python_packaging Merge branch 'gerrit_master' Nov 1, 2019
scripts Basic toolchain to facilitate GMXAPI build Sep 11, 2019
share Manage compiler flags and some include options per file or target, no… Aug 1, 2019
src Fix cross-correlation calculation instability Nov 1, 2019
.clang-format Add initial .clang-format file. Aug 14, 2019
.dockerignore Deduplicate gmxapi documentation. Oct 31, 2019
.gitattributes Remove SIMD support from group scheme Feb 4, 2019
.gitignore Ignore Visual Studio Code metadata. Feb 13, 2019
.travis.yml Update Travis-CI config. Oct 24, 2019
AUTHORS Add to author lists Aug 12, 2015
CMakeLists.txt Improve uniformity of OS X CMake configuration. Oct 31, 2019
COPYING Create gmx::compat::optional Apr 18, 2019
CTestConfig.cmake Cleaned up endif/else-s in CMakeLists.txt and *.cmake files Mar 17, 2014
INSTALL-dev Add INSTALL-dev to aid people doing unusual builds Dec 1, 2016
README Apply updates for Kasson Lab fork. Sep 25, 2019 Update Sep 25, 2019

This is a fork of the GROMACS project that demonstrates the latest gmxapi functionality. The forked project lives on GitHub at

Build Status

This file supplants the main README file to avoid merge conflicts while providing convenient documentation to the repository browser.

See the file README in this directory for more information on GROMACS and this fork.

See the file python_packaging/ for more on the organization of this fork.

Refer to Redmine issue 2045 for issue tracking.

View gmxapi documentation, including installation instructions, at

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