Related Issues (20)
- Return spin contamination percentage as well
- New module for connecting to remote servers
- Exception raised while trying to read charge from ORCA calculations
- Automatic caching of results for calculations
- Get geometric information of a AMS movie
- Add option to perform electrostatic decomposition calculation for ADFFragmentJob calculations HOT 1
- Improvements of `pathfunc.match`
- Missing characters in `report.character`
- DLPNO calculation support
- `report.character` not importable
- Add option to not use slurm for `Job`s
- `DensfJob` missing spin part in the cube_file path
- `DensfJob` is not importable from `tcutility.job`
- Add dummy atom data to `tcutility.data.atoms`
- `tcutility.geometry.Transform` composition is in the wrong order
- Convert `tcutility.geometry.Transform` to `vtkTransform` objects
- Add new `tcutility.geometry.MolTransform` class
- Decouple `pyfmo` from `tcutility` in `tcutility.job.DensfJob`
- Add `tcutility.job.Job` class for running `torsional-diffusion` evaluations
- Add Remove Specific Coordinates from IRC XYZ-file
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from tcutility.