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

Fix rms tolerance check #161

Merged
merged 1 commit into from
Jul 23, 2022
Merged

Fix rms tolerance check #161

merged 1 commit into from
Jul 23, 2022

Conversation

IAlibay
Copy link
Member

@IAlibay IAlibay commented Jul 21, 2022

Add tolerance as a setting for alchemical_settings for now (since it declares whether or not things should really be mapped-ish).

We need this so we can go ahead with our benchmark runs.

@codecov
Copy link

codecov bot commented Jul 21, 2022

Codecov Report

Merging #161 (68c7b13) into main (6b3f1d8) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main     #161   +/-   ##
=======================================
  Coverage   91.27%   91.27%           
=======================================
  Files          65       65           
  Lines        3863     3864    +1     
=======================================
+ Hits         3526     3527    +1     
  Misses        337      337           
Impacted Files Coverage Δ
openfe/setup/_rbfe_utils/topologyhelpers.py 92.10% <ø> (ø)
openfe/setup/methods/openmm/equil_rbfe_methods.py 79.65% <100.00%> (+0.07%) ⬆️

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 6b3f1d8...68c7b13. Read the comment docs.

@IAlibay
Copy link
Member Author

IAlibay commented Jul 23, 2022

Note: this needs merging as a priority - otherwise we can't have other folks do the benchmarking

@richardjgowers richardjgowers merged commit 7f2db9c into main Jul 23, 2022
@IAlibay IAlibay deleted the rms-tolerance branch July 23, 2022 15:48
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.

2 participants