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@amcadmus amcadmus released this 26 Apr 08:47
· 385 commits to master since this release
v0.10.5
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Learn about vigilant mode.

Breaking changes:

  • ABACUS versions < 2.2 are not supported anymore.

New features:

  • support Calypso structure search in the exploration stage (#663)
  • add bcc interstitial calculation in autotest (#696)
  • Add ABACUS/lcao deepks interface to dpgen init and run, upgrade to support ABACUS >= 2.2. (#705)

Enhancements:

  • change some default parameters in lmp when doing autotest (#696)
  • batch replace 'except:' with 'except Exception:' (#703)
  • doc: dpgen run machine parameters (#710)
  • Delete information printed by dpgen -h to enable pip install dpgen (#718)

Bug fixings:

  • Update param_CH4_deepmd-kit-2.0.1.json (#694)
  • Fix the usage of pair_coeff in auto_test (#696 #698)
  • Fix QE pwscf AssertionError (#685)
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