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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 dedicated class for reading CHARMM .rtf files and use it in the GROMACS .top recipe #290

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/285

Adds the new RTFContainer for dealing with CHARMM topology (.rtf) files. The now more complete parsing of the .rtf format has removed the need for providing .xyz files for the create_top recipe, all connectivity-related info now being extracted from the former.

codecov[bot] commented 1 year ago

Codecov Report

Merging #290 (20e0c07) into master (4f8249f) will increase coverage by 0.51%. The diff coverage is 78.54%.

@@            Coverage Diff             @@
##           master     #290      +/-   ##
==========================================
+ Coverage   71.27%   71.78%   +0.51%     
==========================================
  Files          66       68       +2     
  Lines        7314     7475     +161     
  Branches     1546     1590      +44     
==========================================
+ Hits         5213     5366     +153     
+ Misses       1772     1740      -32     
- Partials      329      369      +40
Impacted Files Coverage Δ
FOX/__init__.py 100.00% <ø> (ø)
FOX/recipes/top.py 10.10% <6.89%> (-9.32%) :arrow_down:
FOX/io/_base.py 80.64% <80.64%> (ø)
FOX/io/_read_rtf.py 88.44% <88.44%> (ø)
FOX/io/__init__.py 100.00% <100.00%> (ø)

... and 7 files with indirect coverage changes