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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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MAINT: Read the pressure from the cp2k `.out` file #227

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Read it from the .out file when calculating the bulk modulus, rather than calculating it from scratch.

codecov[bot] commented 3 years ago

Codecov Report

Merging #227 (0480efa) into master (8e5b1ca) will increase coverage by 0.04%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #227      +/-   ##
==========================================
+ Coverage   76.49%   76.54%   +0.04%     
==========================================
  Files          63       63              
  Lines        6603     6604       +1     
  Branches     1154     1155       +1     
==========================================
+ Hits         5051     5055       +4     
+ Misses       1251     1249       -2     
+ Partials      301      300       -1
Impacted Files Coverage Δ
FOX/properties/bulk_modulus.py 94.59% <100.00%> (+0.15%) :arrow_up:
FOX/armc/armc_pt.py 87.50% <0.00%> (+2.50%) :arrow_up:

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