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@hejung hejung commented Feb 1, 2021

This is based on our discussion in #889 .

It adds:

  • parsing of gromacs mdp files (including types for most/all options we would want to use/modify from ops)
  • snapshot_timstep property (in ps) as calculated from the parsed mdp
  • write_mdp method for gromacs engine to write (modified) mdp files
  • apply_restraints method for gromacs engine
  • randomize_velocities method for gromacs engine (I would add this here since it feels natural to me to do it in one go with the write_mdp and apply_restraints)

Some things to note:

  • I went with lists as values for every gromacs mdp option. This is due to the fact that gromacs allows multiple values for most mdp options. I did not treat the options which only have one value ('dt', 'nstxout', etc.) specially, this will also make the write_mdp method much simpler.

…ld want to use from ops + for many more. Also adds support for reading and automatically setting the snapshot_timestep from the values of 'nstxout' and 'dt' from the mdp file.
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codecov bot commented Feb 1, 2021

Codecov Report

Merging #971 (3c8ee74) into master (767d358) will increase coverage by 0.05%.
The diff coverage is 93.22%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #971      +/-   ##
==========================================
+ Coverage   80.25%   80.30%   +0.05%     
==========================================
  Files         136      136              
  Lines       14449    14507      +58     
==========================================
+ Hits        11596    11650      +54     
- Misses       2853     2857       +4     
Impacted Files Coverage Δ
openpathsampling/engines/gromacs/engine.py 94.85% <93.22%> (-0.66%) ⬇️

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