OpenFreeEnergy / OpenFreeEnergy/openfe

Logger info calls for PlainMDProtocol don't make sense in gas phase

Open
#713 1 comment 0 reactions 1 assignee View on GitHub

@hannahbaumann is already working on this.

Since Feb 16, 2024.

Dominant language
Python
Stars
332
Forks
56
Avg merge
3d 9h
Merged PRs (30d)
13

Description

In gas phase there are no NVT and NPT ensembles, so the logger info ends up being misleading for users.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.