Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add optional calculator input to ase otf constructor #271

Merged
merged 8 commits into from
Jan 21, 2021

Conversation

jonpvandermause
Copy link
Collaborator

Summary

  • Allows an ase calculator to be given as input to the ase otf constructor. This makes it possible to avoid a deepcopy in the from_ase_atoms method, which is needed for non-picklable C++ calculators
  • Removes a duplicate method in ase otf

@codecov-io
Copy link

codecov-io commented Jan 19, 2021

Codecov Report

Merging #271 (2629f3f) into development (d2d0900) will not change coverage.
The diff coverage is 50.00%.

Impacted file tree graph

@@             Coverage Diff              @@
##           development     #271   +/-   ##
============================================
  Coverage        54.87%   54.87%           
============================================
  Files               51       51           
  Lines            11925    11925           
============================================
  Hits              6544     6544           
  Misses            5381     5381           
Impacted Files Coverage Δ
flare/ase/otf.py 87.75% <50.00%> (ø)

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 d2d0900...2629f3f. Read the comment docs.

@jonpvandermause jonpvandermause changed the title No pickle Add optional calculator input to ase otf constructor Jan 19, 2021
@jonpvandermause jonpvandermause merged commit 089e7ac into development Jan 21, 2021
@YuuuXie YuuuXie deleted the no-pickle branch December 4, 2022 17:04
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

3 participants