João M.C. Teixeira

[FEATURE] improved/corrected `pdb_selaltloc` tool

3

Improves `pdb_selaltloc` tool: * closes #153 * respects all previous tests * add more tests beyond #153 * improved documentation * complete rewrite of the algorithm. It's difficult to follow...

Improve `pdb_merge` to include `TER`s and `END` lines

14

Closes #149

Currently, `pdb_mkensemble` requires file paths to work, which means the `pdb_mkensemble.run` function cannot take a list of lists (or similar iterators) to make an ensemble. This makes the tool not...

Ruff, Black, and others

2

> On a different note, i got rid of `bumpversion` and `check-manifest` in favour of `setuptools_scm` and replaced `isort` and `flake8` with `ruff` and `black` over at https://github.com/coroa/python-project-skeleton/tree/use-automatic-versioning . Since...

This PR should fail in CI :cry:

Example PR - should pass

1

This PR should turn green in CI :smile:

Add OpenMM module

28

The code presented in this commit was entirely done by **Ivar de Leeuw** during his Master course: Major Research Project (GSLS), academic year 2021-2022. I am pushing the code after...