search

force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
0 stars 0 forks source link

ENH: Include Simulation output directory trait in SimulationDataSource #35

Closed flongford closed 4 years ago

flongford commented 4 years ago

Adds SimulationDataSource.output_directory trait to specify location of output files

Also includes some minor changes to unit tests to take into account latest changes to BDSS error handling

codecov[bot] commented 4 years ago

Codecov Report

Merging #35 into master will increase coverage by 0.05%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #35      +/-   ##
==========================================
+ Coverage   98.71%   98.76%   +0.05%     
==========================================
  Files          72       72              
  Lines        2249     2262      +13     
  Branches      158      158              
==========================================
+ Hits         2220     2234      +14     
+ Misses         17       16       -1     
  Partials       12       12
Impacted Files Coverage Δ
force_gromacs/commands/gromacs_commands.py 100.00% <ø> (ø)
force_gromacs/io/file_tree_builder.py 100.00% <ø> (ø)
force_gromacs/tests/probe_classes/pipelines.py 85.18% <ø> (ø)
...ources/fragment/tests/test_fragment_data_source.py 100.00% <100.00%> (ø)
...romacs/data_sources/simulation/simulation_model.py 96.77% <100.00%> (+0.47%) :arrow_up:
...es/simulation/tests/test_simulation_data_source.py 100.00% <100.00%> (ø)
force_gromacs/io/gromacs_topology_writer.py 97.29% <100.00%> (ø)
force_gromacs/io/tests/test_file_tree_builder.py 100.00% <100.00%> (ø)
...e_gromacs/io/tests/test_gromacs_topology_writer.py 100.00% <100.00%> (ø)
...e_gromacs/pipelines/tests/test_gromacs_pipeline.py 100.00% <100.00%> (ø)
... and 2 more

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update d5971be...61d16c2. Read the comment docs.