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@amcadmus amcadmus released this 03 Aug 03:13
· 230 commits to master since this release
0.2.8
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Learn about vigilant mode.

New features:

  • add gaussian input format and driver (#314)
  • add correction method to MultiSystems (#315)
  • add stat module to compute MAE and RMSE (#316 #330 )
  • add the support for abacus/relax (#332)

Enhancements:

  • drop conda in the test workflow (#313)
  • add dpdata cli docs (#317)
  • improve accuracy of sqm input coordinates (#325)
  • ouput position difference if cp.pos is inconsistent with cp.cel (#327)
  • add UT for to_system for abacus interface (#334)

Bug fixings:

  • Fix virial of cp2k (#324)
  • update input parameters in abacus.scf UT to be compatible with abacus >= 2.2 (#335)
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