TheoChem-VU TCutility issues

TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs

https://theochem-vu.github.io/TCutility/

MIT License

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issues

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Parity with main

#329 YHordijk closed 1 month ago
0
Added generating of density

#328 YHordijk closed 1 month ago
0
Fixes for electrostatic decomposition analyses

#327 YHordijk opened 1 month ago
1
Changed default print option `SFOSiteEnergies` to `FmatSFO` in `ADFJob`

#326 YHordijk closed 1 month ago
0
Change `SFOSiteEnergies` to `FmatSFO`

#325 YHordijk closed 1 month ago
0
Fixed a typo causing crashes in `ADFFragmentJob`

#324 YHordijk closed 1 month ago
0
Typo in `ADFFragmentJob` related to a renaming we did

#323 YHordijk closed 1 month ago
0
Fixed an issue with `ADFJob.basis_set` method causing crashes

#322 YHordijk closed 1 month ago
2
Issue with setting `basis_set` for `ADFJob` calculations

#321 YHordijk closed 1 month ago
0
Added results reading function for `CRESTJob`

#320 YHordijk closed 2 weeks ago
0
Fixed an issue with wrongly generated LaTeX and pyplot molecular formulae

#319 YHordijk closed 1 month ago
0
Issue with generating LaTeX and pyplot renderable molecular formulae

#318 YHordijk closed 1 month ago
0
Molecular representation conversion

#317 YHordijk opened 1 month ago
0
Rerun prevention for CRESTJob

#316 YHordijk closed 2 weeks ago
0
Fixed a typo that was causing an issue when running jobs

#315 YHordijk closed 1 month ago
1
Error when running `tcutility.jobs` due to `OSName` enum

#314 YHordijk closed 1 month ago
0
Parity with main

#313 YHordijk closed 2 months ago
0
Add a new `tcutility.job.Job` class for running AIMNet2 calculations

#312 YHordijk opened 2 months ago
2
Add option to do 1-cycle unrestricted EDA calculations to `ADFFragmentJob`

#311 YHordijk opened 2 months ago
0
Added option to perform electrostatic potential energy decomposition for `ADFFragmentJob`

#310 YHordijk closed 2 months ago
0
`pathfunc` is now importable from `tcutility` directly

#309 YHordijk closed 3 months ago
0
Can't import `pathfunc` from `tcutility`

#308 YHordijk closed 3 months ago
0
Fixed a `timer` runtimewarning that occurs when a function was not called

#307 YHordijk closed 3 months ago
0
Numpy Runtimewarning related to timings module

#306 YHordijk closed 3 months ago
0
Added `listfunc` to the required libraries

#305 YHordijk closed 3 months ago
0
Support for generating densities for `jobs.DensfJob` calculations

#304 YHordijk closed 2 weeks ago
0
Added `_char_widths.txt` to MANIFEST

#303 YHordijk closed 3 months ago
0
Add support for generating cube files besides orbitals

#302 YHordijk closed 2 weeks ago
0
Add Remove Specific Coordinates from IRC XYZ-file

#301 ToriGijzen opened 3 months ago
0
Parity with main

#300 YHordijk closed 3 months ago
0
Add `tcutility.job.Job` class for running `torsional-diffusion` evaluations

#299 YHordijk opened 3 months ago
0
Decouple `pyfmo` from `tcutility` in `tcutility.job.DensfJob`

#298 YHordijk closed 3 months ago
0
Improvements related to `DensfJob`

#297 YHordijk closed 3 months ago
2
Made improvements to the `tcutility.geometry.Transform` classes

#296 YHordijk closed 3 months ago
0
Add new `tcutility.geometry.MolTransform` class

#295 YHordijk closed 3 months ago
0
Convert `tcutility.geometry.Transform` to `vtkTransform` objects

#294 YHordijk closed 3 months ago
0
`tcutility.geometry.Transform` composition is in the wrong order

#293 YHordijk closed 3 months ago
0
Added dummy atom data to `tcutility.data.atoms`

#292 YHordijk closed 3 months ago
0
Add dummy atom data to `tcutility.data.atoms`

#291 YHordijk closed 3 months ago
0
Added an option to not use slurm when starting jobs

#290 YHordijk closed 2 months ago
2
`DensfJob` is not importable from `tcutility.job`

#289 YHordijk closed 3 months ago
0
`DensfJob` missing spin part in the cube_file path

#288 YHordijk closed 3 months ago
0
Add option to not use slurm for `Job`s

#287 YHordijk closed 2 months ago
0
Fixed an issue where reading ORCA calculations would crash the program

#286 YHordijk closed 4 months ago
0
Fixed an issue where the `report.character` module was not importable

#285 YHordijk closed 4 months ago
0
`report.character` not importable

#284 YHordijk closed 4 months ago
0
DLPNO calculation support

#283 SEBeutick opened 4 months ago
0
Added missing characters in `report.character`

#282 YHordijk closed 4 months ago
0
Missing characters in `report.character`

#281 YHordijk closed 4 months ago
0
Improvements of `pathfunc.match`

#280 YHordijk opened 4 months ago
0