Issues

• Assistance with QubeKit Installation

  qubekit/QUBEKit#394 · Filter by author mmagithub opened on Apr 3, 2025
  4

• Free atom parameters

  qubekit/QUBEKit#389 · Filter by author UnWaDo opened on Oct 2, 2023

• DDEC with psi4, or rather psi4 -> wfx

  qubekit/QUBEKit#388 · Filter by author mkrompiec opened on Sep 15, 2023

• openff API changes: TopologyAtom

  qubekit/QUBEKit#387 · Filter by author mkrompiec opened on Sep 15, 2023

• unfixed error in conda repo, fixed in GitHub?

  qubekit/QUBEKit#386 · Filter by author mkrompiec opened on Sep 15, 2023
  2

• requirements.txt: specify versions, missing openff

  qubekit/QUBEKit#385 · Filter by author mkrompiec opened on Sep 15, 2023

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

  qubekit/QUBEKit#384 · Filter by author mkrompiec opened on Sep 14, 2023

• Update plugins to work with interchange

  qubekit/QUBEKit#381 · Filter by author jthorton opened on Aug 2, 2023
  1

• Migrate to new Pydantic

  qubekit/QUBEKit#380 · Filter by author jthorton opened on Aug 2, 2023

• "MissingParameterError" at torsion_optimisation stage

  qubekit/QUBEKit#374 · Filter by author yongfengye opened on May 24, 2023
  1

• Pydantic and changes in python 3.10

  qubekit/QUBEKit#370 · Filter by author bieniekmateusz opened on Apr 12, 2023

• Setting solvent dielectric in psi4 workflow

  documentation
  qubekit/QUBEKit#369 · Filter by author qi-yuan-cresset opened on Apr 11, 2023
  2

• MissingRfreeError: The following elements have no reference Rfree values

  documentation
  qubekit/QUBEKit#362 · Filter by author entropybit opened on Mar 7, 2023
  14

• Phosphorous valency 3 works but valency 5 does not work

  qubekit/QUBEKit#360 · Filter by author anandojha opened on Feb 9, 2023
  1

• Got stuck in torsion_scanner

  qubekit/QUBEKit#347 · Filter by author howlfwq opened on Nov 4, 2022
  8

• QM Optimisation fails

  qubekit/QUBEKit#344 · Filter by author dombrowsky opened on Oct 11, 2022
  3

• QUBEKit fails with linear molecules

  bugenhancement
  qubekit/QUBEKit#335 · Filter by author UnWaDo opened on Sep 7, 2022
  5

• Use different qcoptions for optimisation and torsion scanner

  enhancement
  qubekit/QUBEKit#334 · Filter by author howlfwq opened on Aug 31, 2022
  4

• Add units to fields?

  enhancement
  qubekit/QUBEKit#332 · Filter by author jthorton opened on Aug 24, 2022

• openff-1.3.0 optimisation with a missing openmmforcefields

  qubekit/QUBEKit#327 · Filter by author bieniekmateusz opened on Aug 10, 2022

• Vsite error reduction factor

  enhancement
  qubekit/QUBEKit#318 · Filter by author jthorton opened on Jun 21, 2022
  

• Raise an error if the input is a complex

  enhancement
  qubekit/QUBEKit#315 · Filter by author jthorton opened on May 20, 2022

• Negative Force Constants

  question
  qubekit/QUBEKit#272 · Filter by author jthorton opened on Jul 20, 2021

• ONETEP support via ASE

  qubekit/QUBEKit#260 · Filter by author jthorton opened on Apr 20, 2021

• Torsiondrive speed

  qubekit/QUBEKit#224 · Filter by author jthorton opened on Jan 28, 2021
  4