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adapt for pydantic v1 and v2 #3019

Merged
merged 6 commits into from Aug 3, 2023
Merged

adapt for pydantic v1 and v2 #3019

merged 6 commits into from Aug 3, 2023

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loriab
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@loriab loriab commented Aug 1, 2023

Description

User API & Changelog headlines

  • Allow psi4 to be used with pydantic v1 or v2.

Dev notes & details

  • still using pydantic v1 API but now tolerant of a v1 or v2 pydantic environment. qcel v0.26 and qcng v0.27 have recieved the same treatment. This is that part that's worthy of backport. It's already available on the c-f 1.8.1 build number _2 conda packages, having been applied by patch.
  • bump qcel and qcng versions. for local build cases, switch from python setup.py to pip install from src. the latter is preferred as setup.py gets phased out, and, in any case, was necessary for qcel, which has transitioned from a setuptools to poetry build backend. this only handles the module, so if a module comes with an executable (e.g., bin/qcengine from qcng, that doesn't end up in the right place.
  • fix docs GHA by constraining pb11 to 2.10 for the docs build spec. Use annotated for array pybind/pybind11#4679 seems to be the culprit. It's a good and standards-conforming change, but other tooling and/or typing stores on the internet to which sphinx refers all need time to adapt.
  • generalize a few cmake config dir locations for addons.
  • remove youtube links to F/I SAPT tutorials that have been taken private.
  • some build docs I had lying around.

Status

  • Ready for review
  • Ready for merge

@loriab loriab added this to the Psi4 1.9 milestone Aug 3, 2023
@loriab loriab added the backport label Aug 3, 2023
@loriab loriab enabled auto-merge August 3, 2023 19:08
@loriab loriab added this pull request to the merge queue Aug 3, 2023
Merged via the queue into psi4:master with commit 977fe52 Aug 3, 2023
5 checks passed
@loriab loriab deleted the cf_build_docs_rb1 branch August 3, 2023 22:16
loriab added a commit that referenced this pull request Oct 4, 2023
* start build docs

* add pydantic v1 and v2 compatibility

* local qcengine src

* update qcng

* fix docs build

* autodoc-pydantic v1
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3 participants