Conversation
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
…rotation - Added MakeSupercellAction to create supercells from crystal structures with specified scaling factors. - Introduced RotateStructureAction to rotate structures using Euler angles or around a specified axis. - Created utility functions for coordinate and atom manipulation, including merging atoms and checking coordinate shapes. - Removed the old SuperCellAction class to streamline the action interface. - Updated CIF action generator to support verbose actions, allowing for detailed action descriptions and JSON output. - Enhanced argument parsing to include a verbose flag for selecting action types. - Added tests for the new verbose action generator and related utilities.
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
- Removed the fallback to metrics.json for loading metrics data. - Simplified the logic to only check for evaluation_results.json. - Updated the handling of metrics extraction to streamline the dataset building process. Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
No description provided.