Created class for SIESTA simulation that uses SISL for fdf comprehension and MDAnalysis for trajectory loading, addressing features mentioned in this issue.
TODOs
[ ] Docs specifying the need for SISL and MDAnalysis, tqdm as dependencies
[ ] tqdm gives progress bar for default cell generation when no fdf specified, but I should make it optional
[ ] Add fdf key specification for users to add attributes to class
[ ] Add analysis options for the trajectory object generated
Status
[x] Works on test trajectory and .fdf on local machine
Description
Created class for SIESTA simulation that uses SISL for fdf comprehension and MDAnalysis for trajectory loading, addressing features mentioned in this issue.
TODOs
Status