| commit | 2fcc13067e87478952fea0963c546cde1bf2412d | |
| author | M. Eric Irrgang <ericirrgang@gmail.com> | |
| Thu, 23 May 2019 21:44:00 +0000 (23 16:44 -0500) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Fri, 5 Jul 2019 06:52:03 +0000 (5 08:52 +0200) | ||
| tree | 263cd1cdfed8944e450f4cf0588eb1143d23aed8 | treesnapshot (tar.gz zip) |
| parent | a9c55606909fb8b395ff7baf43051396e414a054 | commitdiff |
Python bindings for mdrun.
This change makes a near-exact copy of the mdrun Python
bindings from gmxapi 0.0.7.
Reference https://github.com/kassonlab/gmxapi/releases/tag/v0.0.7.3
This establishes a base from which to transition Python bindings
development from GitHub to the GROMACS repository, so Python wrappers,
interface updates, and other changes are deferred to separate commits.
The provided interface largely opaque except for arguments passed the
same way as mdrun command line flags.
GROMACS must be built with GMXAPI=ON.
Fixes #2912
Change-Id: I2f51ae8f2369334d06a7ceaa8a4abf3ed9fc444a
This change makes a near-exact copy of the mdrun Python
bindings from gmxapi 0.0.7.
Reference https://github.com/kassonlab/gmxapi/releases/tag/v0.0.7.3
This establishes a base from which to transition Python bindings
development from GitHub to the GROMACS repository, so Python wrappers,
interface updates, and other changes are deferred to separate commits.
The provided interface largely opaque except for arguments passed the
same way as mdrun command line flags.
GROMACS must be built with GMXAPI=ON.
Fixes #2912
Change-Id: I2f51ae8f2369334d06a7ceaa8a4abf3ed9fc444a
13 files changed: