Releases: QuantumMisaka/ATST-Tools
Releases · QuantumMisaka/ATST-Tools
v1.5.0
v1.4.3
update dp3.0.0 dpa2 model
v1.2.2
- decoupling all libraries to ./source directory
- use modified AutoNEB workflow, refresh all calculation directory before starting a NEB
- add vibration analysis scripts
v1.2.0
- Optimized the code and workflow
- More tests done, example is more concise
- More Option can be use in *neb_run.py
- Much detailed Readme including restart/continuation, post-process and other information
- Parallel running bug fixed for autoneb
v1.1.0
- Dimer method support
- NEB+Dimer for TS search
- minor bug fixed