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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 support for periodic ADF calculations with `r_max != inf` #225

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/163.

Followup on https://github.com/nlesc-nano/auto-FOX/pull/220; periodic ADF calculations with non-orthogonal lattice vectors are now also supported when r_max == inf.

codecov[bot] commented 3 years ago

Codecov Report

Merging #225 (24879e7) into master (f416544) will increase coverage by 0.06%. The diff coverage is 93.93%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #225      +/-   ##
==========================================
+ Coverage   76.79%   76.85%   +0.06%     
==========================================
  Files          63       63              
  Lines        6554     6564      +10     
  Branches     1142     1141       -1     
==========================================
+ Hits         5033     5045      +12     
+ Misses       1227     1225       -2     
  Partials      294      294
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 76.46% <66.66%> (-0.31%) :arrow_down:
FOX/functions/adf.py 90.09% <96.66%> (+1.21%) :arrow_up:
FOX/armc/armc_pt.py 87.50% <0.00%> (+2.50%) :arrow_up:

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