Skip to content

Parse all energies as atomic units #1405

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

Merged
merged 18 commits into from
Apr 30, 2024
Merged

Conversation

berquist
Copy link
Member

@berquist berquist commented Apr 6, 2024

Closes #89

Closes #998

Redo of #1070

@berquist berquist added this to the v2.0a milestone Apr 6, 2024
@berquist berquist linked an issue Apr 12, 2024 that may be closed by this pull request
berquist added a commit to berquist/cclib-data that referenced this pull request Apr 25, 2024
@berquist berquist marked this pull request as ready for review April 30, 2024 03:41
Copy link

codecov bot commented Apr 30, 2024

Codecov Report

Attention: Patch coverage is 95.80838% with 7 lines in your changes are missing coverage. Please review.

Project coverage is 81.50%. Comparing base (f91f7ea) to head (fbee096).
Report is 1 commits behind head on master.

Files Patch % Lines
cclib/io/wfxwriter.py 0.00% 3 Missing ⚠️
cclib/parser/turbomoleparser.py 77.77% 2 Missing ⚠️
cclib/parser/molproparser.py 85.71% 1 Missing ⚠️
cclib/parser/orcaparser.py 97.67% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1405      +/-   ##
==========================================
- Coverage   81.66%   81.50%   -0.17%     
==========================================
  Files          73       73              
  Lines       15001    14844     -157     
==========================================
- Hits        12250    12098     -152     
+ Misses       2751     2746       -5     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@berquist berquist merged commit 90bfaad into cclib:master Apr 30, 2024
@berquist berquist deleted the 89-atomic-units branch April 30, 2024 03:52
@berquist berquist removed this from the v2.0a milestone Oct 4, 2024
@berquist berquist added this to the v1.8.2 milestone Oct 4, 2024
berquist added a commit to berquist/cclib that referenced this pull request Oct 23, 2024
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit to oliver-s-lee/cclib that referenced this pull request Feb 18, 2025
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit to oliver-s-lee/cclib that referenced this pull request Feb 19, 2025
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit that referenced this pull request Feb 20, 2025
Part of reverting breaking changes on default
branch (#1482)
oliver-s-lee pushed a commit that referenced this pull request Feb 20, 2025
Part of reverting breaking changes on default
branch (#1482)
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Units for parsed energies Switch to atomic units
1 participant