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v0.10.4

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@amcadmus amcadmus released this 30 Mar 03:15
· 327 commits to master since this release
dc57c9a

New features:

  • Added ABACUS pw interface for dpgen init_bulk (#590)

Improvements:

  • Add minimize step with fix 1 all box/relax tri 0.0 to autotest/relax step (#631)
  • Update simplify.py for api > 1.0, and fix multi-suffixes bug . (#670)
  • Make Autotest compatible with the new version of dpdispatcher. (#667)
  • Add deepmodeling banner to doc (#688)
  • Set the seed of type_embedding network (#689)

Bug fixings:

  • Bug introduced by pr#611 (#626)
  • Add convert_mdata definition to fix simplify bug. (#634)
  • Fix cp2k post fp numerical mismatch (#644)
  • pwscf gamma sampling; fix the conflict between loc_frame descriptor and automatic sel label generation (#650)