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 unweighted EnergyForcesLoss #100

Merged
merged 6 commits into from
May 24, 2023
Merged

Fix unweighted EnergyForcesLoss #100

merged 6 commits into from
May 24, 2023

Conversation

chaitjo
Copy link
Contributor

@chaitjo chaitjo commented Apr 10, 2023

This PR fixes unweighted EnergyForcesLoss.

This is a trivial fix - it seems that the code for WeightedEnergyForcesLoss was copied for the unweighted default variant, EnergyForcesLoss.

Currently, EnergyForcesLoss is being used as a default fallback here:

@davkovacs davkovacs changed the base branch from main to develop April 10, 2023 15:09
@davkovacs
Copy link
Collaborator

Thanks for spotting this! I would say we don't need a separate class for this case. How about just initialising the weighted one with weights being 1.0 ?

@chaitjo
Copy link
Contributor Author

chaitjo commented Apr 10, 2023

I updated the loss modules.

An alternative formulation from the current one in the PR could be to get rid of the EnergyForcesLoss class altogether, and initialise the default setting in run_train using the WeighterEnergyForcesLoss with 1.0/1.0 weights.

@ilyes319
Copy link
Contributor

I think that's the best, to remove it altogether

@chaitjo
Copy link
Contributor Author

chaitjo commented Apr 10, 2023

Done

@davkovacs
Copy link
Collaborator

I think it is ready to merge

@ilyes319 ilyes319 merged commit 538b03c into ACEsuit:develop May 24, 2023
@chaitjo chaitjo deleted the patch-1 branch May 24, 2023 14:14
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.

3 participants