Skip to content

Releases: QuantumMisaka/ATST-Tools

v1.5.0

27 Sep 02:32
Compare
Choose a tag to compare
  • Dimer and Sella usage
  • NEB2Dimer and NEB2Sella usage
  • Examples update
  • Pymatgen IDPP update
  • Other minor fixing

v1.4.3

13 Sep 01:28
Compare
Choose a tag to compare
update dp3.0.0 dpa2 model

v1.2.2

01 Dec 04:22
Compare
Choose a tag to compare
  • 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

27 Nov 04:23
Compare
Choose a tag to compare
  • 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

14 Nov 08:19
95b073b
Compare
Choose a tag to compare
  • Dimer method support
  • NEB+Dimer for TS search
  • minor bug fixed