8000 Update chain information when switching creating terminators in PDB by awvwgk · Pull Request #42 · grimme-lab/mctc-lib · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Update chain information when switching creating terminators in PDB #42

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 1 commit into from
Apr 20, 2022

Conversation

awvwgk
Copy link
Member
@awvwgk awvwgk commented Apr 20, 2022
  • change from HETATM to ATOM now also updates the chain information

- change from HETATM to ATOM now also updates the chain information
@awvwgk awvwgk added the bug Something isn't working label Apr 20, 2022
@codecov
Copy link
codecov bot commented Apr 20, 2022

Codecov Report

Merging #42 (406f21a) into main (d2411d9) will decrease coverage by 0.00%.
The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main      #42      +/-   ##
==========================================
- Coverage   69.80%   69.80%   -0.01%     
==========================================
  Files          60       60              
  Lines        7615     7616       +1     
  Branches     2232     2232              
==========================================
  Hits         5316     5316              
- Misses        738      739       +1     
  Partials     1561     1561              
Impacted Files Coverage Δ
src/mctc/io/write/pdb.f90 24.44% <0.00%> (-0.56%) ⬇️

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 d2411d9...406f21a. Read the comment docs.

@awvwgk awvwgk merged commit 2460f93 into grimme-lab:main Apr 20, 2022
@awvwgk awvwgk deleted the ter branch April 20, 2022 11:48
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant
0