andrrizzi/tfep

Issues

• Better handling of failing single-point energy calculations

  #36 opened 4 months ago by andrrizzi
  0

• Add collinearity test when building Z-matrix

  #27 opened 4 months ago by andrrizzi
  1

• Add user-friendly application layer with Lightning

  #12 opened 9 months ago by andrrizzi
  1

• Add an abstract Flow class to document the expected interface of a normalizing flow

  #22 opened a year ago by andrrizzi
  3

• Switch from using Union to | in type annotations

  #25 opened a year ago by andrrizzi
  0

• Switch from documenting class.__init__ from the class docstring to the __init__ docstring

  #24 opened a year ago by andrrizzi
  0

• Simplify log_det_J of Moebius transformer

  #13 opened a year ago by andrrizzi
  0

• In-memory trajectory dataset and custom batch creation

  #11 opened a year ago by andrrizzi
  0