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 simple finegraining for UA systems #44

Open
wants to merge 6 commits into
base: main
Choose a base branch
from

Conversation

jennyfothergill
Copy link
Member

fixes #28

I've added some simple fine-graining for united atom systems that doesn't need a mapping. I've tested it on the first frame of one of my UA p3ht trajectories, but it might not work on a more distorted one.

  • unit test
  • test on later trajectory frame

@codecov
Copy link

codecov bot commented Jul 6, 2022

Codecov Report

Merging #44 (a6ec58d) into main (f86bde9) will decrease coverage by 6.80%.
The diff coverage is 21.73%.

❗ Current head a6ec58d differs from pull request most recent head 02a8729. Consider uploading reports for the commit 02a8729 to get more accurate results

Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #44      +/-   ##
==========================================
- Coverage   94.98%   88.19%   -6.80%     
==========================================
  Files           4        4              
  Lines         399      415      +16     
==========================================
- Hits          379      366      -13     
- Misses         20       49      +29     
Files Coverage Δ
grits/utils.py 95.74% <75.00%> (-1.07%) ⬇️
grits/finegrain.py 62.13% <16.66%> (-26.58%) ⬇️

... and 1 file with indirect coverage changes

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.

Finegraining united atom to all-atom
2 participants