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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: Added a function for reading lattice vectors from a cp2k .cell file #221

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

This PR adds the new FOX.io.lattice_from_cell function, which can be used for reading lattice vectors from a CP2K .cell file.

codecov[bot] commented 3 years ago

Codecov Report

Merging #221 (5127fe9) into master (40a1cce) will decrease coverage by 0.00%. The diff coverage is 86.20%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #221      +/-   ##
==========================================
- Coverage   76.39%   76.39%   -0.01%     
==========================================
  Files          61       62       +1     
  Lines        6443     6472      +29     
  Branches     1117     1121       +4     
==========================================
+ Hits         4922     4944      +22     
- Misses       1229     1234       +5     
- Partials      292      294       +2
Impacted Files Coverage Δ
FOX/io/cp2k.py 85.71% <85.71%> (ø)
FOX/io/__init__.py 100.00% <100.00%> (ø)
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:

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