Releases: thunder-dft/thunder-ase
Releases · thunder-dft/thunder-ase
v0.8.3: fix bugs of Fireball.minimize and read_results
Debug minimize and dynamic of Fireball
v0.8.2
v0.8.1
v0.8: Rewrite the converged and step functions of optimizer
- use force RMS as convergence criteria instead of fmax
- rewrite the step() function for MDMin, BFGS, LBFGS, and FIRE
v0.7.1: Debug: support new spglib version
- Bug: New spglib doesn't support read ase.Atoms as spg.Cell
- Add new example: 4_Ga2O3_MD
v0.7: More user friendly function for running optimization and MD with socket
Pre-release
- new Fireball.dynamics() function for easy running optimization and MD with socket
- update examples
- fix small bugs
v0.6.2: irreducible kpoints
Fix serious bug for get kpoint
v0.6: DFT-D3 and DFTD4
- More about the usage of DFT-D3 and DFT-D4 with FIREBALL, see README.md and examples
v0.5.5: Add socket_run function
- add socket_run
- set random host automatically
- use socket_run as default for MD and optimization
v0.5.4: Fix MultiFireball bug
Update pyproject.toml