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v2.2.3

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@lvduyfhu lvduyfhu released this 12 Sep 14:40
· 29 commits to master since this release

This version features some small new features and small updates/bugfixes:

  • added option to keep rest values of cross terms consistent with rest values of diagonal terms
  • add option to remove cross terms when corresponding diagonal terms have negative force constants
  • add option to specify the ei scales in qff-input-ei
  • included control over convergence for the construction of perturbation trajectory
  • several smaller fixes and updates in the code
  • several fixed typos and updates in the documentation