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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 Gromacs simulation number of time steps #37

Closed flongford closed 3 years ago

flongford commented 3 years ago

Allows the Groamcs mdrun command to include a -nsteps flag that can override the number of simulation steps provided in .mdp input files.

Also implements a new cleaner view for the SimulationDataSourceModel class that includes the new n_steps trait.

codecov[bot] commented 3 years ago

Codecov Report

Merging #37 into master will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #37   +/-   ##
=======================================
  Coverage   98.76%   98.76%           
=======================================
  Files          72       72           
  Lines        2262     2264    +2     
  Branches      158      158           
=======================================
+ Hits         2234     2236    +2     
  Misses         16       16           
  Partials       12       12
Impacted Files Coverage Δ
force_gromacs/commands/gromacs_commands.py 100.00% <ø> (ø)
...romacs/data_sources/simulation/simulation_model.py 96.87% <100.00%> (+0.10%) :arrow_up:
...lation_builders/base_gromacs_simulation_builder.py 100.00% <100.00%> (ø)

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