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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Add a workflow for converting CHARMM .rtf & .prm files into GROMACS .top files #287

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

Work in progress for adding a recipe that converts CHARMM .rtf & .prm files into a GROMACS .top file.

The workflow is currently limited to writing directives at the parameter level; support for system- and molecule-directives will follow shortly.

codecov[bot] commented 1 year ago

Codecov Report

Merging #287 (4dfc57c) into master (ee08e05) will decrease coverage by 0.91%. The diff coverage is 21.09%.

@@            Coverage Diff             @@
##           master     #287      +/-   ##
==========================================
- Coverage   72.47%   71.57%   -0.91%     
==========================================
  Files          66       67       +1     
  Lines        7129     7257     +128     
  Branches     1497     1533      +36     
==========================================
+ Hits         5167     5194      +27     
- Misses       1636     1736     +100     
- Partials      326      327       +1
Impacted Files Coverage Δ
FOX/recipes/top.py 20.47% <20.47%> (ø)
FOX/recipes/__init__.py 100.00% <100.00%> (ø)

... and 1 file with indirect coverage changes