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26 Open 33 Closed
26 Open 33 Closed
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Issues list

Free atom parameters
#389 opened Oct 2, 2023 by UnWaDo
DDEC with psi4, or rather psi4 -> wfx
#388 opened Sep 15, 2023 by mkrompiec
openff API changes: TopologyAtom
#387 opened Sep 15, 2023 by mkrompiec
unfixed error in conda repo, fixed in GitHub?
#386 opened Sep 15, 2023 by mkrompiec
1
requirements.txt: specify versions, missing openff
#385 opened Sep 15, 2023 by mkrompiec
openff toolkit API changes: ChemicalEnvironment in qubekit.torsions.utils
#384 opened Sep 14, 2023 by mkrompiec
Update plugins to work with interchange
#381 opened Aug 2, 2023 by jthorton
1
Migrate to new Pydantic
#380 opened Aug 2, 2023 by jthorton
"MissingParameterError" at torsion_optimisation stage
#374 opened May 24, 2023 by yongfengye
1
Pydantic and changes in python 3.10
#370 opened Apr 12, 2023 by bieniekmateusz
Setting solvent dielectric in psi4 workflow documentation
#369 opened Apr 11, 2023 by qi-yuan-cresset
2
MissingRfreeError: The following elements have no reference Rfree values documentation
#362 opened Mar 7, 2023 by entropybit
14
Phosphorous valency 3 works but valency 5 does not work
#360 opened Feb 9, 2023 by anandojha
1
Got stuck in torsion_scanner
#347 opened Nov 4, 2022 by howlfwq
8
QM Optimisation fails
#344 opened Oct 11, 2022 by dombrowsky
3
QUBEKit fails with linear molecules bug Something isn't working enhancement New feature or request
#335 opened Sep 7, 2022 by UnWaDo
5
Use different qcoptions for optimisation and torsion scanner enhancement New feature or request
#334 opened Aug 31, 2022 by howlfwq
4
Add units to fields? enhancement New feature or request
#332 opened Aug 24, 2022 by jthorton
openff-1.3.0 optimisation with a missing openmmforcefields
#327 opened Aug 10, 2022 by bieniekmateusz
Vsite error reduction factor enhancement New feature or request
#318 opened Jun 21, 2022 by jthorton
@jthorton
Raise an error if the input is a complex enhancement New feature or request
#315 opened May 20, 2022 by jthorton
Negative Force Constants question Further information is requested
#272 opened Jul 20, 2021 by jthorton
ONETEP support via ASE
#260 opened Apr 20, 2021 by jthorton
Torsiondrive speed
#224 opened Jan 28, 2021 by jthorton
4
QCArchive support enhancement New feature or request
#218 opened Jan 6, 2021 by jthorton
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