Atoms calculators: empty state by default. #958
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…cause of symmetries.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
The current implementation of the AtomsCalculators interface for DFTK has the calculator re-using its internal state by default on all computations.
This is misleading for the user, since, when using the calculator on different configuration of the system (say, under strain), the user should be able to directly call
AtomsCalculators.potential_energy(system, calculator), without having to specify that the calculator should start with an empty state.This PR modifies the behavior of
AtomsCalculators.potential_energyandAtomsCalculators.forcesso that by default no previous state is used and the calculator starts on a fresh state.