ITADN
QuantumMisaka/ATST-Tools

版本发布 7

v1.5.0
? · 2024-09-27

- Dimer and Sella usage - NEB2Dimer and NEB2Sella usage - Examples update - Pymatgen IDPP update - Other minor fixing

v1.4.3
? · 2024-09-13
v1.2.2v.1.2.2
? · 2023-12-01

- decoupling all libraries to ./source directory - use modified AutoNEB workflow, refresh all calculation directory before starting a NEB - add vibration analysis scripts

v1.2.0v.1.2.0
? · 2023-11-27

- 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

Version 1.2.0v1.2.0
? · 2023-11-25

- 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

v1.1.0
? · 2023-11-14

- Dimer method support - NEB+Dimer for TS search - minor bug fixed

v1.0.1
? · 2023-11-08

Version v1.0.1 of ASE-NEB-ABACUS workflow