issues
search
TheoChem-VU
/
TCutility
Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
5
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Fixed a typo that was causing an issue when running jobs
#315
YHordijk
opened
6 hours ago
0
Error when running `tcutility.jobs` due to `OSName` enum
#314
YHordijk
opened
6 hours ago
0
Parity with main
#313
YHordijk
closed
2 weeks ago
0
Add a new `tcutility.job.Job` class for running AIMNet2 calculations
#312
YHordijk
opened
3 weeks ago
2
Add option to do 1-cycle unrestricted EDA calculations to `ADFFragmentJob`
#311
YHordijk
opened
1 month ago
0
Added option to perform electrostatic potential energy decomposition for `ADFFragmentJob`
#310
YHordijk
closed
3 weeks ago
0
`pathfunc` is now importable from `tcutility` directly
#309
YHordijk
closed
1 month ago
0
Can't import `pathfunc` from `tcutility`
#308
YHordijk
closed
1 month ago
0
Fixed a `timer` runtimewarning that occurs when a function was not called
#307
YHordijk
closed
1 month ago
0
Numpy Runtimewarning related to timings module
#306
YHordijk
closed
1 month ago
0
Added `listfunc` to the required libraries
#305
YHordijk
closed
1 month ago
0
Support for generating densities for `jobs.DensfJob` calculations
#304
YHordijk
opened
1 month ago
0
Added `_char_widths.txt` to MANIFEST
#303
YHordijk
closed
1 month ago
0
Add support for generating cube files besides orbitals
#302
YHordijk
opened
1 month ago
0
Add Remove Specific Coordinates from IRC XYZ-file
#301
ToriGijzen
opened
1 month ago
0
Parity with main
#300
YHordijk
closed
1 month ago
0
Add `tcutility.job.Job` class for running `torsional-diffusion` evaluations
#299
YHordijk
opened
1 month ago
0
Decouple `pyfmo` from `tcutility` in `tcutility.job.DensfJob`
#298
YHordijk
closed
1 month ago
0
Improvements related to `DensfJob`
#297
YHordijk
closed
1 month ago
2
Made improvements to the `tcutility.geometry.Transform` classes
#296
YHordijk
closed
1 month ago
0
Add new `tcutility.geometry.MolTransform` class
#295
YHordijk
closed
1 month ago
0
Convert `tcutility.geometry.Transform` to `vtkTransform` objects
#294
YHordijk
closed
1 month ago
0
`tcutility.geometry.Transform` composition is in the wrong order
#293
YHordijk
closed
1 month ago
0
Added dummy atom data to `tcutility.data.atoms`
#292
YHordijk
closed
1 month ago
0
Add dummy atom data to `tcutility.data.atoms`
#291
YHordijk
closed
1 month ago
0
Added an option to not use slurm when starting jobs
#290
YHordijk
closed
2 weeks ago
2
`DensfJob` is not importable from `tcutility.job`
#289
YHordijk
closed
1 month ago
0
`DensfJob` missing spin part in the cube_file path
#288
YHordijk
closed
1 month ago
0
Add option to not use slurm for `Job`s
#287
YHordijk
closed
2 weeks ago
0
Fixed an issue where reading ORCA calculations would crash the program
#286
YHordijk
closed
2 months ago
0
Fixed an issue where the `report.character` module was not importable
#285
YHordijk
closed
2 months ago
0
`report.character` not importable
#284
YHordijk
closed
2 months ago
0
DLPNO calculation support
#283
SEBeutick
opened
2 months ago
0
Added missing characters in `report.character`
#282
YHordijk
closed
2 months ago
0
Missing characters in `report.character`
#281
YHordijk
closed
2 months ago
0
Improvements of `pathfunc.match`
#280
YHordijk
opened
2 months ago
0
Add option to perform electrostatic decomposition calculation for ADFFragmentJob calculations
#279
YHordijk
closed
3 weeks ago
1
Get geometric information of a AMS movie
#278
SEBeutick
opened
3 months ago
0
Automatic caching of results for calculations
#277
YHordijk
opened
3 months ago
0
Exception raised while trying to read charge from ORCA calculations
#276
YHordijk
closed
2 months ago
0
Si maker redesign
#275
SiebeLeDe
opened
3 months ago
1
Python API for IRC concatenation
#274
SiebeLeDe
closed
2 months ago
1
New module for connecting to remote servers
#273
YHordijk
opened
3 months ago
0
Return spin contamination percentage as well
#272
YHordijk
opened
3 months ago
0
Detect if the electronic configuration is correct prior to starting a calculation
#271
YHordijk
opened
3 months ago
0
Issue with reading running DFTB calculations
#270
YHordijk
opened
3 months ago
0
Add plotting support for ORCAJob
#269
YHordijk
opened
3 months ago
0
Add CAS-SCF options for ORCAJob
#268
YHordijk
opened
3 months ago
0
Fixed an issue with wrongly named input file in ORCAJob call when not using temporary directories
#267
YHordijk
closed
3 months ago
0
Issue where orca input fall is called with doubled .in
#266
YHordijk
closed
3 months ago
0
Next