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 initial HREMD checkpointing #6

Merged
merged 3 commits into from
Mar 24, 2024
Merged

Add initial HREMD checkpointing #6

merged 3 commits into from
Mar 24, 2024

Conversation

SimonBoothroyd
Copy link
Collaborator

Description

This PR adds basic checkpointing for HREMD simulations.

Status

  • Ready to go

Copy link

codecov bot commented Mar 24, 2024

Codecov Report

Attention: Patch coverage is 98.68421% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 95.94%. Comparing base (b09cba6) to head (5baacf5).

Files Patch % Lines
femto/md/hremd.py 98.33% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main       #6      +/-   ##
==========================================
+ Coverage   95.86%   95.94%   +0.07%     
==========================================
  Files          46       46              
  Lines        2951     3008      +57     
==========================================
+ Hits         2829     2886      +57     
  Misses        122      122              
Flag Coverage Δ
unittests 95.94% <98.68%> (+0.07%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

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

@SimonBoothroyd SimonBoothroyd merged commit 8eda2f0 into main Mar 24, 2024
3 of 4 checks passed
@SimonBoothroyd SimonBoothroyd deleted the add-hremd-ckpt branch March 24, 2024 18:54
@SimonBoothroyd SimonBoothroyd mentioned this pull request Aug 26, 2024
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.

1 participant