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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 basic support for writing .top file molecule and system directives #288

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

Follow up on https://github.com/nlesc-nano/auto-FOX/pull/287.

Now adds basic support for setting the molecule and system directives. Currently it uses the .xyz file for generating all bond/angle/dihedral/etc information, though in principle this could be extracted from the CHARMM .rtf file as well.

codecov[bot] commented 1 year ago

Codecov Report

Merging #288 (ea0fabd) into master (f2b4c1d) will decrease coverage by 0.33%. The diff coverage is 19.60%.

@@            Coverage Diff             @@
##           master     #288      +/-   ##
==========================================
- Coverage   71.56%   71.24%   -0.33%     
==========================================
  Files          66       66              
  Lines        7256     7299      +43     
  Branches     1533     1542       +9     
==========================================
+ Hits         5193     5200       +7     
- Misses       1735     1771      +36     
  Partials      328      328
Impacted Files Coverage Δ
FOX/recipes/top.py 19.41% <19.60%> (-1.07%) :arrow_down: