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force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
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ENH: Expose simulation cell dimensions in insert-molecules #38

Closed flongford closed 3 years ago

flongford commented 3 years ago

Includes handling for setting simulation cell dimensions when calling the GROMACS insert-molecules command.

The number of threads used in a mdrun experiment is also exposed, which can be important when running very small simulation sizes that should not be divided amongst workers.

codecov[bot] commented 3 years ago

Codecov Report

Merging #38 into master will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #38   +/-   ##
=======================================
  Coverage   98.76%   98.76%           
=======================================
  Files          72       72           
  Lines        2264     2270    +6     
  Branches      158      160    +2     
=======================================
+ Hits         2236     2242    +6     
  Misses         16       16           
  Partials       12       12
Impacted Files Coverage Δ
force_gromacs/commands/gromacs_commands.py 100.00% <ø> (ø)
force_gromacs/commands/base_gromacs_command.py 95.00% <100.00%> (+0.17%) :arrow_up:
...romacs/commands/tests/test_base_gromacs_command.py 100.00% <100.00%> (ø)
...ce_gromacs/commands/tests/test_gromacs_commands.py 100.00% <100.00%> (ø)
...lation_builders/base_gromacs_simulation_builder.py 100.00% <100.00%> (ø)
...ders/tests/test_base_gromacs_simulation_builder.py 100.00% <100.00%> (ø)

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