1). Integrate xTB Geometry Optimization: Incorporate xTB-based geometry optimization into the BluePhos pipeline. Include a new column 'xyz' in the DataFrame to store successful results, or tag as 'failed' if unsuccessful.
2). Implement Unit Tests:Develop unit tests for the key functions of this task.
3). Organize Scripts: Move all related scripts into a new /modules directory for better structure.
1). Integrate xTB Geometry Optimization: Incorporate xTB-based geometry optimization into the BluePhos pipeline. Include a new column 'xyz' in the DataFrame to store successful results, or tag as 'failed' if unsuccessful. 2). Implement Unit Tests:Develop unit tests for the key functions of this task. 3). Organize Scripts: Move all related scripts into a new /modules directory for better structure.