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Assistance with QubeKit Installation

Status: Open.

#394 In qubekit/QUBEKit;

· mmagithub opened on Apr 3, 2025

Free atom parameters

Status: Open.

#389 In qubekit/QUBEKit;

· UnWaDo opened on Oct 2, 2023

DDEC with psi4, or rather psi4 -> wfx

Status: Open.

#388 In qubekit/QUBEKit;

· mkrompiec opened on Sep 15, 2023

openff API changes: TopologyAtom

Status: Open.

#387 In qubekit/QUBEKit;

· mkrompiec opened on Sep 15, 2023

unfixed error in conda repo, fixed in GitHub?

Status: Open.

#386 In qubekit/QUBEKit;

· mkrompiec opened on Sep 15, 2023

requirements.txt: specify versions, missing openff

Status: Open.

#385 In qubekit/QUBEKit;

· mkrompiec opened on Sep 15, 2023

openff toolkit API changes: ChemicalEnvironment in qubekit.torsions.utils

Status: Open.

#384 In qubekit/QUBEKit;

· mkrompiec opened on Sep 14, 2023

Update plugins to work with interchange

Status: Open.

#381 In qubekit/QUBEKit;

· jthorton opened on Aug 2, 2023

Migrate to new Pydantic

Status: Open.

#380 In qubekit/QUBEKit;

· jthorton opened on Aug 2, 2023

"MissingParameterError" at torsion_optimisation stage

Status: Open.

#374 In qubekit/QUBEKit;

· yongfengye opened on May 24, 2023

Pydantic and changes in python 3.10

Status: Open.

#370 In qubekit/QUBEKit;

· bieniekmateusz opened on Apr 12, 2023

Setting solvent dielectric in psi4 workflow

documentation

Status: Open.

#369 In qubekit/QUBEKit;

· qi-yuan-cresset opened on Apr 11, 2023