wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
13 stars 4 forks source link

Develop queuing algorithms and some relevant functionalities for asynchronous REXEE #64

Closed wehs7661 closed 2 months ago

wehs7661 commented 2 months ago

Description

In this PR, we aim to add some features that can be used by asynchronous REXEE. Note that this currently only for experimental purposes.

Type of Change

Todos

Notable points that this PR has either accomplished or will accomplish.

Checklist

Starting from PR #62, external PRs must keep the following checklist in the PR.

codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 7.85619% with 692 lines in your changes missing coverage. Please review.

Project coverage is 70.75%. Comparing base (9958558) to head (7c73b27).

Files with missing lines Patch % Lines
ensemble_md/utils/coordinate_swap.py 6.24% 616 Missing :warning:
ensemble_md/replica_exchange_EE.py 19.14% 76 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #64 +/- ## =========================================== - Coverage 95.51% 70.75% -24.77% =========================================== Files 10 11 +1 Lines 1919 2660 +741 =========================================== + Hits 1833 1882 +49 - Misses 86 778 +692 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.