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TheoChem-VU
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TCutility
Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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The timing module
#229
YHordijk
closed
6 months ago
0
timing module
#228
YHordijk
closed
6 months ago
0
Add ORCAFragmentJob
#227
YHordijk
opened
7 months ago
0
Fixed missing settings attribute for ORCAJob
#226
YHordijk
closed
7 months ago
0
Missing settings attribute for ORCAJob
#225
YHordijk
closed
7 months ago
0
Added tcutility.log.rectangle_list
#224
YHordijk
closed
7 months ago
0
Printing of a list of strings in a rectangle
#223
YHordijk
closed
7 months ago
0
Added citation module and added references for many functionals
#222
YHordijk
closed
6 months ago
1
Added the cache_file decorator
#221
YHordijk
closed
6 months ago
3
Store cached results locally
#220
YHordijk
closed
6 months ago
0
Improve the README
#219
YHordijk
opened
7 months ago
0
217 missing functionals
#218
YHordijk
closed
7 months ago
1
Missing functionals
#217
YHordijk
closed
7 months ago
0
We can now get functional info by the path safe name
#216
YHordijk
closed
7 months ago
0
Get functional information by its pathsafe name
#215
YHordijk
closed
7 months ago
0
Added the radical dot to formula.molecule
#214
YHordijk
closed
7 months ago
0
We now read some PESScan properties
#213
YHordijk
closed
7 months ago
0
Add support for radical dot in formula.molecule
#212
YHordijk
closed
7 months ago
0
Get multi-keys from Result objects with the .get method
#211
YHordijk
opened
7 months ago
0
Read PESScan properties for AMSJobs
#210
YHordijk
closed
7 months ago
0
208 add character width prediction
#209
YHordijk
closed
7 months ago
1
Add character width prediction
#208
YHordijk
closed
7 months ago
0
Improvements to ORCA support
#207
YHordijk
closed
7 months ago
1
Problem with dependencies not being properly set for finished calculations
#206
YHordijk
opened
7 months ago
0
Read electric field terms for ADF calculations
#205
YHordijk
opened
7 months ago
0
Read MetaGGA correction to orbital interaction term
#204
YHordijk
closed
4 months ago
1
Give suggestions for fixing failed calculations
#203
YHordijk
opened
7 months ago
0
Added the settings attribute for DensfJob
#202
YHordijk
closed
7 months ago
0
Missing settings attribute in DensfJob
#201
YHordijk
closed
7 months ago
0
Added the __sizeof__ method and also the getsizeof method
#200
YHordijk
closed
7 months ago
0
Add a way to get the memory size of a Result object
#199
YHordijk
closed
7 months ago
0
Added support for generator expressions for loadbar
#198
YHordijk
closed
7 months ago
1
log.loadbar does not work with generators
#197
YHordijk
closed
7 months ago
0
Parity with main
#196
YHordijk
closed
8 months ago
0
Add a method to get the lowest energy structure from a collection of jobs
#195
YHordijk
opened
8 months ago
1
193 read the s2 operator expectation value and spin contamination for adf calculations
#194
YHordijk
closed
8 months ago
0
Read the S^2-operator expectation value and spin-contamination for ADF calculations
#193
YHordijk
closed
8 months ago
0
Now casting the return dict object to a Result object for guess_fragm…
#192
YHordijk
closed
8 months ago
0
Molecule.guess_fragments returns a Python dict instead of a Result object
#191
YHordijk
closed
8 months ago
1
Spin-polarized ADF calculations should not use a DFTB initial hessian
#190
YHordijk
closed
6 months ago
0
Add references for functionals
#189
YHordijk
closed
6 months ago
1
Support adding point charges for ADF calculations
#188
YHordijk
opened
8 months ago
0
Implement xtbjob class
#187
YHordijk
closed
6 months ago
0
183 add job inheriting
#186
YHordijk
closed
7 months ago
3
184 do not run a calculation if its set up failed
#185
YHordijk
closed
8 months ago
0
Do not run a calculation if its set up failed
#184
YHordijk
closed
8 months ago
0
Add job inheriting
#183
YHordijk
closed
7 months ago
0
Implement XTBJob class
#182
YHordijk
closed
6 months ago
0
Sampling of minimum volume spheroids of molecules
#181
YHordijk
closed
8 months ago
0
Add sampling of minimum-volume spheroids of molecules
#180
YHordijk
closed
8 months ago
0
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