TheoChem-VU/TCutility

Issues

• Add reading of calculation directory for `tc geo` instead of an xyz-file

  #331 opened a month ago by YHordijk
  1

• Add analysis module for PyFrag calculations

  #333 opened a month ago by YHordijk
  0

• Add figure resizing CLI program for figures containing molecules

  #332 opened a month ago by YHordijk
  0

• Add a sorting function to `pathfunc.match`

  #330 opened a month ago by YHordijk
  0

• Add support for generating cube files besides orbitals

  #302 opened 2 months ago by YHordijk
  0

• Rerun prevention for CRESTJob

  #316 opened 2 months ago by YHordijk
  0

• Change `SFOSiteEnergies` to `FmatSFO`

  #325 opened 3 months ago by YHordijk
  0

• Typo in `ADFFragmentJob` related to a renaming we did

  #323 opened 3 months ago by YHordijk
  0

• Issue with setting `basis_set` for `ADFJob` calculations

  #321 opened 3 months ago by YHordijk
  0

• Issue with generating LaTeX and pyplot renderable molecular formulae

  #318 opened 3 months ago by YHordijk
  0

• Molecular representation conversion

  #317 opened 3 months ago by YHordijk
  0

• Error when running `tcutility.jobs` due to `OSName` enum

  #314 opened 3 months ago by YHordijk
  0

• Add option to not use slurm for `Job`s

  #287 opened 4 months ago by YHordijk
  0

• Add option to perform electrostatic decomposition calculation for ADFFragmentJob calculations

  #279 opened 4 months ago by YHordijk
  1

• Add a new `tcutility.job.Job` class for running AIMNet2 calculations

  #312 opened 4 months ago by YHordijk
  2

• Add option to do 1-cycle unrestricted EDA calculations to `ADFFragmentJob`

  #311 opened 4 months ago by YHordijk
  0

• Can't import `pathfunc` from `tcutility`

  #308 opened 4 months ago by YHordijk
  0

• Numpy Runtimewarning related to timings module

  #306 opened 4 months ago by YHordijk
  0

• Add IRC tools API

  #256 opened 4 months ago by YHordijk
  0

• `DensfJob` is not importable from `tcutility.job`

  #289 opened 4 months ago by YHordijk
  0

• Decouple `pyfmo` from `tcutility` in `tcutility.job.DensfJob`

  #298 opened 4 months ago by YHordijk
  0

• `DensfJob` missing spin part in the cube_file path

  #288 opened 4 months ago by YHordijk
  0

• Add Remove Specific Coordinates from IRC XYZ-file

  #301 opened 5 months ago by ToriGijzen
  0

• Add `tcutility.job.Job` class for running `torsional-diffusion` evaluations

  #299 opened 5 months ago by YHordijk
  0

• Convert `tcutility.geometry.Transform` to `vtkTransform` objects

  #294 opened 5 months ago by YHordijk
  0

• `tcutility.geometry.Transform` composition is in the wrong order

  #293 opened 5 months ago by YHordijk
  0

• Add new `tcutility.geometry.MolTransform` class

  #295 opened 5 months ago by YHordijk
  0

• Add dummy atom data to `tcutility.data.atoms`

  #291 opened 5 months ago by YHordijk
  0

• Exception raised while trying to read charge from ORCA calculations

  #276 opened 6 months ago by YHordijk
  0

• `report.character` not importable

  #284 opened 6 months ago by YHordijk
  0

• Missing characters in `report.character`

  #281 opened 6 months ago by YHordijk
  0

• DLPNO calculation support

  #283 opened 6 months ago by SEBeutick
  0

• Improvements of `pathfunc.match`

  #280 opened 6 months ago by YHordijk
  0

• Get geometric information of a AMS movie

  #278 opened 6 months ago by SEBeutick
  0

• Automatic caching of results for calculations

  #277 opened 6 months ago by YHordijk
  0

• New module for connecting to remote servers

  #273 opened 6 months ago by YHordijk
  0

• Return spin contamination percentage as well

  #272 opened 6 months ago by YHordijk
  0

• Detect if the electronic configuration is correct prior to starting a calculation

  #271 opened 7 months ago by YHordijk
  0

• Add reflection operator and RMSD calculation with reflection

  #263 opened 7 months ago by YHordijk
  0

• Use asterisk as radical dot in molecular formulas

  #261 opened 7 months ago by YHordijk
  0

• Issue where orca input fall is called with doubled .in

  #266 opened 7 months ago by YHordijk
  0

• Issue with reading running DFTB calculations

  #270 opened 7 months ago by YHordijk
  0

• Add plotting support for ORCAJob

  #269 opened 7 months ago by YHordijk
  0

• Add CAS-SCF options for ORCAJob

  #268 opened 7 months ago by YHordijk
  0

• Page ranges in citations are given with the wrong dash

  #259 opened 7 months ago by YHordijk
  0

• Add function to read molecules from various sources

  #258 opened 7 months ago by YHordijk
  0

• Add support for Grimme's DRACO

  #257 opened 7 months ago by YHordijk
  0

• Change cache_file to use dill instead of json

  #255 opened 7 months ago by YHordijk
  0

• Add workflow class

  #254 opened 7 months ago by YHordijk
  0

• Issue with KFFile creation errors

  #252 opened 7 months ago by YHordijk
  0