版本发布 7
- Dimer and Sella usage - NEB2Dimer and NEB2Sella usage - Examples update - Pymatgen IDPP update - Other minor fixing
- decoupling all libraries to ./source directory - use modified AutoNEB workflow, refresh all calculation directory before starting a NEB - add vibration analysis scripts
- 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
- 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
- Dimer method support - NEB+Dimer for TS search - minor bug fixed
Version v1.0.1 of ASE-NEB-ABACUS workflow