Fix a bug in setting up loss function for stochastic weight averaging (swa) #504
+22
−32
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
mace/cli/run_train.py: In previous codes, there are two separate blocks for setting up loss function before start_swa and after start_swa, which is prone to making unexpected errors with inconsistent choices of loss function. I fixed this by replacing the second block with an enquiry of the former choice of loss function and just changing the relevant weights.
mace/tools/train.py: The RMSE_stress_per_atom outputs in the training epochs have been modified to be the values of RMSE_stress, which has actually been fixed in the a previous branch but unfortunately has not been fully updated in the current main branch.