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TheoChem-VU
/
TCutility
Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Add option to perform electrostatic decomposition calculation for ADFFragmentJob calculations
#279
YHordijk
closed
2 months ago
1
Get geometric information of a AMS movie
#278
SEBeutick
opened
5 months ago
0
Automatic caching of results for calculations
#277
YHordijk
opened
5 months ago
0
Exception raised while trying to read charge from ORCA calculations
#276
YHordijk
closed
4 months ago
0
Si maker redesign
#275
SiebeLeDe
opened
5 months ago
1
Python API for IRC concatenation
#274
SiebeLeDe
closed
4 months ago
1
New module for connecting to remote servers
#273
YHordijk
opened
5 months ago
0
Return spin contamination percentage as well
#272
YHordijk
opened
5 months ago
0
Detect if the electronic configuration is correct prior to starting a calculation
#271
YHordijk
opened
5 months ago
0
Issue with reading running DFTB calculations
#270
YHordijk
opened
5 months ago
0
Add plotting support for ORCAJob
#269
YHordijk
opened
5 months ago
0
Add CAS-SCF options for ORCAJob
#268
YHordijk
opened
5 months ago
0
Fixed an issue with wrongly named input file in ORCAJob call when not using temporary directories
#267
YHordijk
closed
5 months ago
0
Issue where orca input fall is called with doubled .in
#266
YHordijk
closed
5 months ago
0
Added the reflection operator and RMSD calculations including reflection
#265
YHordijk
closed
5 months ago
0
parity with main
#264
YHordijk
closed
5 months ago
0
Add reflection operator and RMSD calculation with reflection
#263
YHordijk
closed
5 months ago
0
Asterisk can now used as radical dots when formatting molecular formulas
#262
YHordijk
closed
5 months ago
0
Use asterisk as radical dot in molecular formulas
#261
YHordijk
closed
5 months ago
0
Citation page-ranges now use the correct dash
#260
YHordijk
closed
5 months ago
0
Page ranges in citations are given with the wrong dash
#259
YHordijk
closed
5 months ago
0
Add function to read molecules from various sources
#258
YHordijk
opened
5 months ago
0
Add support for Grimme's DRACO
#257
YHordijk
opened
5 months ago
0
Add IRC tools API
#256
YHordijk
closed
3 months ago
0
Change cache_file to use dill instead of json
#255
YHordijk
opened
5 months ago
0
Add workflow class
#254
YHordijk
opened
6 months ago
0
Fixed an issue related to failed jobs and KFFile creation
#253
YHordijk
closed
6 months ago
0
Issue with KFFile creation errors
#252
YHordijk
closed
6 months ago
0
CRESTJob skipping not properly implemented
#251
YHordijk
opened
6 months ago
0
Added energy.orbint.correction
#250
ToriGijzen
closed
4 months ago
1
Added missing references for some D3/D3BJ parametrization
#249
YHordijk
closed
6 months ago
0
Added missing citations for ASM
#248
YHordijk
closed
6 months ago
0
Fixed error related to lingering KFFiles when rerunning jobs
#247
YHordijk
closed
6 months ago
0
Fixed Orca frequencies not being read correctly with numerical frequencies
#246
YHordijk
closed
6 months ago
0
Add missing citations for some functionals
#245
YHordijk
closed
6 months ago
0
Orca frequencies not being read correctly with numerical frequencies
#244
YHordijk
closed
6 months ago
1
Add references for ASM
#243
YHordijk
closed
6 months ago
0
Write SBATCH settings in the runfile itself instead of the submit.sh
#242
YHordijk
opened
6 months ago
0
Added a missing settings object for DFTBJob
#241
YHordijk
closed
6 months ago
1
Missing settings attribute for DFTBJob
#240
YHordijk
closed
6 months ago
0
Error when rerunning failed calculation
#239
YHordijk
closed
6 months ago
0
Fixed an issue where dependencies were not being set
#238
YHordijk
closed
6 months ago
0
Issue with dependencies not being set
#237
YHordijk
closed
6 months ago
1
Add geometric parameter function and the new tc geo command
#236
YHordijk
closed
6 months ago
1
Change requirements to platformdirs4.2.1
#235
ToriGijzen
opened
6 months ago
0
Refactorisation of Result class
#234
YHordijk
opened
6 months ago
1
Add Job class for ConfGF conformer model
#233
YHordijk
opened
6 months ago
0
Add geometric information function
#232
SEBeutick
closed
6 months ago
0
New delete_on_fail option for Jobs
#231
YHordijk
closed
6 months ago
1
Check job pre-run function
#230
YHordijk
closed
6 months ago
1
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