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v0.7.1

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@robinzyb robinzyb released this 26 Aug 12:02
· 12 commits to main since this release
5688fd7

What's Changed

New Features

  • add integration by range for Cp2kCube class by @robinzyb in #69

Enhancements

  • raise error for not finding the pos file in dpdata md paser by @robinzyb in #59
  • update testset for v9.1 npt_i qs by @robinzyb in #60
  • move print to logger by @robinzyb in #61
  • use logging in output.py by @robinzyb in #64
  • remove the dependency of property num_atoms on the cube file content by @robinzyb in #65
  • remove the old cp2kcube class and add type hints by @robinzyb in #66
  • replace the shield of coverall with that of codecov by @robinzyb in #67
  • modify the coverage status by @robinzyb in #68
  • add pytest for the write_cube method in Cp2kCube class by @robinzyb in #70

Bug Fixes

  • fix the bug for parsing stresses and forces from restart md output by @robinzyb in #73

Full Changelog: v0.7.0...v0.7.1