search

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
9 stars 8 forks source link

ENH: Grab the cell parameters from previous jobs when possible #197

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

For example, if a MD calculation is preceded by a cell optimization then the new cell parameters are now automatically transfered to the MD. Xref https://github.com/SCM-NV/qmflows/pull/237.

codecov[bot] commented 3 years ago

Codecov Report

Merging #197 (d06d69a) into master (f585cfd) will increase coverage by 0.07%. The diff coverage is 88.23%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #197      +/-   ##
==========================================
+ Coverage   75.07%   75.14%   +0.07%     
==========================================
  Files          61       61              
  Lines        5993     6002       +9     
  Branches      995      996       +1     
==========================================
+ Hits         4499     4510      +11     
  Misses       1241     1241              
+ Partials      253      251       -2
Impacted Files Coverage Δ
FOX/armc/package_manager.py 74.89% <88.23%> (+1.91%) :arrow_up:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update f585cfd...d06d69a. Read the comment docs.