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Issues list

bespokefit gives the torsion a worse fit than the OpenFF
#304 opened Dec 4, 2023 by xiki-tempula
19
Using the ANI to compute the single point energy and use xTB for geometry optimisation documentation Improvements or additions to documentation enhancement New feature or request
#157 opened Apr 21, 2022 by xiki-tempula
13
fragmentation failed
#290 opened Oct 13, 2023 by xiki-tempula
7
Handling inputs with undefined stereochemistry
#250 opened Apr 12, 2023 by jgninterline
7
The executor fails with multiple ligands
#237 opened Mar 9, 2023 by ognjenperisic
@j-wags
7
Optimizations failing on large macromolecule
#200 opened Oct 19, 2022 by Yoshanuikabundi
7
Make docker container
#340 opened Apr 11, 2024 by hmacdope
@jthorton
6
The future of BespokeFit
#224 opened Jan 31, 2023 by Yoshanuikabundi
6
Error during optimization step with bespokefit 0.2.0
#213 opened Jan 7, 2023 by ctakacs v0.2.1
6
Failure report - terrible fits for some small molecules with two opposite formal charges bug Something isn't working proton-transfer
#189 opened Jun 19, 2022 by simonlichtinger
6
Quantum caclulations crash with 'unknown error' bug Something isn't working dependencies Pull requests that update a dependency file
#186 opened Jun 9, 2022 by simonlichtinger
6
Automate running Psi4-based fits using default installation instructions
#305 opened Dec 4, 2023 by mattwthompson
5
BespokeWorkflowFactory.default_qc_specs may lead to silent irreproducibility
#103 opened Nov 29, 2021 by Yoshanuikabundi
5
Use base classes rather than unions in type hints
#102 opened Nov 29, 2021 by Yoshanuikabundi
5
Parallelisation with --n-qc-compute-workers bug Something isn't working documentation Improvements or additions to documentation enhancement New feature or request
#166 opened Apr 26, 2022 by xiki-tempula
4
"ConnectTimeout" error on HPC cluster.
#376 opened Feb 9, 2025 by jacob-votava
3
Reproducing workflow from BespokeFit paper
#356 opened Jul 30, 2024 by aqemia-jasmin-guven
3
Converting output to other formats?
#267 opened Jun 13, 2023 by qsabanes
3
List available QC specs documentation Improvements or additions to documentation
#220 opened Jan 25, 2023 by mattwthompson
3
optimizeGeometry() failed to converge bug Something isn't working external-dependencies help wanted Extra attention is needed
#190 opened Jun 29, 2022 by kexul
3
Update installation docs
#298 opened Nov 14, 2023 by mattwthompson
2
Error with linear angle during QC generation within a torsion drive
#294 opened Oct 31, 2023 by eva-not
2
bespokefit faild to start on CentOs server
#253 opened Apr 24, 2023 by yongfengye
2
General cache location documentation Improvements or additions to documentation question Further information is requested
#132 opened Feb 28, 2022 by jthorton
2
Support Pint 0.24
#378 opened Feb 10, 2025 by mattwthompson
1
1
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