v1.3.1 — April 2019

  • Monday, Apr 15, 2019




Release Notes


  • #1570 (partial) better format exception when run_json encounters error. set_options can be used for local options, e.g., set_options({'scf__d_convergence': 8}).
  • #1578 (1st commit) update schema name to qcschema_[in|out]put, use dtype=2 Molecule in schema, move psi4:qcvars to extras/qcvars.
  • #1592 print the IR intensities for analytic RHF Hessians, not just compute, test, and export them.


  • Now requires QCElemental v0.3.3, which brings in Pydantic.
  • #1560 add Windows package building.
  • #1571 update Windows MKL/OpenMP build for MKL 2019.
  • #1572 expect libderiv/libderiv.h like everyone else, not libint/libderiv.h.

Bug Fixes

  • #1577 (partial) fix CFOUR ERROR CODE and DROPMO formatting for Cfour interface.
  • #1587 no change to code itself, but the conda dftd3 package has been rebuilt (conda update dftd3 -c psi4) to not segfault on Windows WSL and some Linux architectures.
  • #1585 (1st & 3rd commits) Per-stage options handling in cbs() previously wasn’t stashing options correctly.
  • #1592 restore keyword cphf_tasks needed for psi4numpy polarizability.