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Releases: thunder-dft/thunder-ase

v0.8.3: fix bugs of Fireball.minimize and read_results

30 Apr 07:08
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Debug minimize and dynamic of Fireball

v0.8.2

16 Apr 11:33
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v0.8.2 Pre-release
Pre-release
  • update Fireball.minimize()

v0.8.1

28 Mar 10:00
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v0.8.1 Pre-release
Pre-release
  • write 001.traj
  • Update Readme.md

v0.8: Rewrite the converged and step functions of optimizer

24 Mar 09:46
494564f
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  • 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

04 Feb 07:35
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  • 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

07 Jan 13:53
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  • new Fireball.dynamics() function for easy running optimization and MD with socket
  • update examples
  • fix small bugs

v0.6.2: irreducible kpoints

05 Dec 15:02
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Pre-release
Fix serious bug for get kpoint

v0.6: DFT-D3 and DFTD4

25 Nov 11:09
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  • More about the usage of DFT-D3 and DFT-D4 with FIREBALL, see README.md and examples

v0.5.5: Add socket_run function

22 Nov 13:37
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  • add socket_run
  • set random host automatically
  • use socket_run as default for MD and optimization

v0.5.4: Fix MultiFireball bug

08 Nov 03:12
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Pre-release
Update pyproject.toml