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@amcadmus amcadmus released this 03 Jun 14:13
· 754 commits to master since this release
v0.8.0
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Learn about vigilant mode.

New features:

  • support pwmat
  • support nopbc
  • support init model parameter from old models
  • support aniso kspacing for vasp
  • support plm_path that defines CV in a separate file
  • support checking bad fp confs
  • support collect data
  • support initializing from an existing model
  • support simplify for LabeledSystem and System
  • with accurate thresthold, decay number of fp tasks to 0 if it is already accurate enough
  • support different activation func for different models

Updates:

  • set default multiplicity to auto; add parameter fragment_guesses
  • better suppport on deepmd-kit >= v1.1
  • tag failures on allow_failure
  • better cvasp support
  • better ali support
  • restart shell by uuid
  • restart training if interrupted
  • retry slurm commands when failing

Bug fixings:

  • error in checking slurm status
  • error in ensuring alive
  • shell submit script should exit with code 1
  • transfer type_map.raw. enforce the the same type_map in the training input.json
  • bad surf configurations
  • check if the length of batch size list is enough
  • auto test user provided INCAR
  • getting nframes in make_train
  • fix issue #247 add = to flags starting with --
  • nve doesn't set the initial temperature
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