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XTBCREST does not work properly for CREST >3 due to --opt command indicating doing one geometry optimisation

Status: Open.

#210 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Jan 1, 2026

Reintroduce openbabel dependency and tests when it is available in python >= 3.13

Status: Open.

#208 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Dec 6, 2025

gulp interface (particularly <code>assign_FF</code>) does not work for host-guest systems it seems

Status: Open.

#206 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Sep 23, 2025

Handle new parameterised solvents xtb

Status: Open.

#201 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Mar 3, 2025

Improve OpenFF interface

enhancementNew feature or requestNew feature or request

good first issueGood for newcomersGood for newcomers

Status: Open.

#198 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Dec 27, 2024

In OpenMM/OpenFF optimisers, handle define_stereo flag.

Status: Open.

#182 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Jul 31, 2024

API for XTBCrest class is out of date for new versions of Crest (&gt;3)

Status: Open.

#178 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Jul 8, 2024

Use cclib for all log file reading, instead of our custom extractors.

Status: Open.

#171 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Dec 19, 2023

Allow for a "library path" in Gulp optimizers so the user can specify where the ".lib" files are

Status: Open.

#163 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Oct 24, 2022

Gulp optimisation and MD can produce odd H atom positions when starting from high energy structures.

Status: Open.

#162 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Jul 27, 2022

get_metal_bonds used in Gulp optimisers atom equivalence fails sometimes

Status: Open.

#145 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Apr 3, 2022

Provide method to yield the conformers and rotamers from a CREST calculation

Status: Open.

#132 In JelfsMaterialsGroup/stko;

· andrewtarzia opened on Nov 17, 2021