Phil

Optimization in a field of point charges

2

I'm attempting to optimize the QM portion of the water tetramer example here (https://xtb-docs.readthedocs.io/en/latest/pcem.html) by simply adding the --opt flag to the command line and keep getting the error below....

Crest performance in Windows Subsystem for Linux/Ubuntu

3

I've been using crest in Ubuntu in the WSL in Windows 10 for almost a year without any issues. I **_THINK_** a recent Windows Update has significantly slowed it down...

usage issue with multiprocessing pool.map

2

**Describe the bug** rdMolDescriptors.CalcNumAtomStereoCenters doesn't seem to work in multiprocessing pool **To Reproduce** import pandas as pd from rdkit import Chem from rdkit.Chem import rdMolDescriptors import multiprocessing as mp smiles_list=['CCCC','C[C@H](F)CC']...

**Is your feature request related to a problem? Please describe.** Currently using --alpb with $write write=true in a control file provided to a calculation with the --input flag, the atomic...

Exact fixing not working for gfnff geometry optimization

3

using exact fixing with $fix with a gfnff optimization fails with the xtb 6.6.0 binaries. ``` * calculating model hessian... Using GFN-FF Lindh-Hessian * fragmented diagonalization... 10 fragments Shifting diagonal...