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Releases: usnistgov/alignn

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

v2023.05.20

23 May 04:56
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  • Add reverse forces
  • Fix keep_data_order default option to True
  • Add ALIGNN-FF wt0.1 model

v2023.05.03

05 May 19:00
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  • Added radius graph
  • Modified stress calculator
  • Revised model

v2023.04.30

01 May 16:54
a8e8c38
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  • Fix atomwise_output_features as in issue #98

v2023.04.01

02 Apr 14:22
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  • Supercon models added
  • Fix train outputs
  • version update

v2023.01.10

10 Jan 22:14
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Adding package_data in setup.py for allowing ALIGNN-FF

v2023.01.09

10 Jan 21:55
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Added init.py ff , else cannot import ALIGNN-FF.