wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Enabled specifying different simulation inputs/parameters for different replicas #19

Closed wehs7661 closed 1 year ago

wehs7661 commented 1 year ago

This PR aims to resolve issues #17 and #18 and is a part of the work in the project EEXE for serial mutations.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 33.33% and project coverage change: -1.33 :warning:

Comparison is base (635a79e) 61.88% compared to head (4974a1e) 60.56%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #19 +/- ## ========================================== - Coverage 61.88% 60.56% -1.33% ========================================== Files 7 7 Lines 1275 1321 +46 ========================================== + Hits 789 800 +11 - Misses 486 521 +35 ``` | [Impacted Files](https://app.codecov.io/gh/wehs7661/ensemble_md/pull/19?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Wei-Tse+Hsu) | Coverage Δ | | |---|---|---| | [ensemble\_md/ensemble\_EXE.py](https://app.codecov.io/gh/wehs7661/ensemble_md/pull/19?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Wei-Tse+Hsu#diff-ZW5zZW1ibGVfbWQvZW5zZW1ibGVfRVhFLnB5) | `79.67% <33.33%> (-4.99%)` | :arrow_down: |

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