v1.6.1 — July 2022

  • Friday, Jul 8, 2022




Release Notes

Bug Fixes

  • #2616 corrected syntax for spherical basis sets in Molden files.
  • #2615 allows Psi4/Cfour interface to work again after distributed driver caused basis set detection and cbs QCVariable storage to break.
  • #2595 allows Forte to work again after distributed driver interrupted options handling.
  • #2590 allows variables(include_deprecated_keys=True) to work again without error.
  • #2590 allows energy(..., bsse_type=..., dft_functional=my_functional) to work again for string functionals after distributed driver didn’t pass along dft_functional to many-body routine.
  • #2590 allows composite inputs that errored as ‘<’ not supported between instances of ‘dict’ and ‘dict’ to work again.
  • #2624 allows passing NumPy location to CMake Python detection.
  • #2620 removed debug printing in coupled-cluster properties.