SCALE-MS / scale-ms

SCALE-MS design and development
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Establish tested example of MD simulation with gmxapi. #372

Closed eirrgang closed 1 year ago

eirrgang commented 1 year ago

Import rp_basic_ensemble.py from workshop material. Some modifications were needed to include additional infrastructure from the workshop repository.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 69.19% and project coverage change: -0.43% :warning:

Comparison is base (8f67a08) 78.67% compared to head (02856d7) 78.24%.

:exclamation: Current head 02856d7 differs from pull request most recent head 1e8effc. Consider uploading reports for the commit 1e8effc to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #372 +/- ## ========================================== - Coverage 78.67% 78.24% -0.43% ========================================== Files 32 33 +1 Lines 3742 3940 +198 Branches 569 620 +51 ========================================== + Hits 2944 3083 +139 - Misses 590 630 +40 - Partials 208 227 +19 ``` | [Files Changed](https://app.codecov.io/gh/SCALE-MS/scale-ms/pull/372?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=SCALE-MS) | Coverage Δ | | |---|---|---| | [examples/rp\_basic\_ensemble/rp\_basic\_ensemble.py](https://app.codecov.io/gh/SCALE-MS/scale-ms/pull/372?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=SCALE-MS#diff-ZXhhbXBsZXMvcnBfYmFzaWNfZW5zZW1ibGUvcnBfYmFzaWNfZW5zZW1ibGUucHk=) | `69.19% <69.19%> (ø)` | | ... and [8 files with indirect coverage changes](https://app.codecov.io/gh/SCALE-MS/scale-ms/pull/372/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=SCALE-MS)

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