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 initial support for periodic ADF calculations #220

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Xref https://github.com/nlesc-nano/auto-FOX/issues/202 and https://github.com/nlesc-nano/auto-FOX/issues/163.

Currently there are still two limitations for periodic ADF calculations:

codecov[bot] commented 3 years ago

Codecov Report

Merging #220 (fed3631) into master (986bb86) will increase coverage by 0.11%. The diff coverage is 56.79%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #220      +/-   ##
==========================================
+ Coverage   76.23%   76.34%   +0.11%     
==========================================
  Files          61       61              
  Lines        6442     6443       +1     
  Branches     1110     1117       +7     
==========================================
+ Hits         4911     4919       +8     
+ Misses       1243     1232      -11     
- Partials      288      292       +4     
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 75.83% <54.54%> (+2.14%) :arrow_up:
FOX/functions/adf.py 68.75% <58.33%> (-31.25%) :arrow_down:
FOX/io/read_psf.py 81.88% <0.00%> (ø)

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