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v1.8.2, 2023-10-03
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@loriab loriab released this 04 Oct 16:38
· 107 commits to master since this release
v1.8.2
e441187

Advertised Version: 1.8.2
Continuous Version: 1.8.2
Release Date: 3 October 2023
Documentation: https://psicode.org/psi4manual/1.8.x/ . Use #2965 for build documentation.
Availability: Public, GitHub source, CMake build, DNE Conda binary installers, DNE Docker
Span: 7 PRs

Features

  • #3019 still using pydantic v1 API, but now tolerant of a v1 or v2 pydantic environment. (this was already present by patch in build _2 of v1.8.1 on conda-forge.)
  • #3039 adds fitted SAP guess described in J. Chem. Phys. 152, 144105 (2020) and accessed through set guess sapgau
  • #3013 allow passing protocols, tag, owner_group, and priority to QCArchive-enabled runs in the distributed driver. Works with qcfractal>=0.50.

Bug Fixes

  • #3037 fixes BasisSet.n_prim_per_shell_ never populated and refactors shell formation in BasisSet.
  • #3043/#3044 fixes bug resulting in UnicodeDecodeError and corrupted timer.dat files, especially on systems with long hostnames.
  • #3048 fixes links to QCElemental and QCEngine functions in documentation.
Assets 2