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Releases: usnistgov/alignn

v2024.4.10

14 Apr 14:43
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  • Added InterMat CBM/VBM models

v2024.3.24

29 Mar 06:07
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  • Add environment.yml file for conda based GitHub actions

v2024.3.4

19 Mar 06:03
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  • Removed pytorch-ignite dependency to enable conda-forge build
  • Removed accelerate package, instead use torch.DataParallel
  • Removed train_folder.py and train_folder_ff.py, instead use train_alignn.py
  • Increase coverage by adding a phonon test

v2024.1.14

24 Jan 11:43
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v2023.08.01

11 Aug 04:51
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  • Added multiple ALIGNN-FF and Catalyst specific pretrained models
  • Added options to save best and last models
  • Updated restart model path option
  • Added line graph on fly option

v2023.07.10

17 Jul 18:32
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  • Moved ALIGNN-FF models to figshare to reduce GitHub repo size.

v2023.07.01

10 Jul 20:45
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  • Add ALIGNN-FD and Mlearn models
  • Add option for direct stress in atomwiese
  • Add phonopy based phonons
  • Use fmult option as default

v2023.06.20

22 Jun 11:01
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  • Update ALIGNN-FF wt0.1 name because '.' was causing importing issue

v2023.05.31

04 Jun 03:27
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  • Fix data order seed for train_folder_ff

v2023.05.25

31 May 19:28
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  • Fix keep_data_order option