Releases: cheminfo-py/xtbservice
Releases · cheminfo-py/xtbservice
v0.4.0
v0.3.10
- Customize atom threshold
- Revised hashing
v0.3.9
Fix: simulations now work for diatomics
v0.3.8
Adding logging and tighter timeout control
v0.3.5
- enable tuning of
WORKERS
andOMP_THREADS
v0.3.3 increase default cutoff
- increase default cutoff
v0.3.2
- Do no longer run the cache lookup within the timeout decorator.
This seems to open an additional process which slows things down.
v0.3.1
Includes fix for incorrect mode type assignment.
v0.3.0
fix: broken ref
v0.2.0
chore: cleanup