Description

User API & Changelog headlines

• enable new dftd4 (windows), einsums, cppe, integratorxx, python 3.13

Dev notes & details

• Drop testing and explicit support for python 3.8. Start testing 3.13.
• Accommodate new einsums v1
  • no longer need mkl/openblas variants, hooray!
  • made possible by python library linking Einsums/Einsums#157 / v1.0.3 that allow the python module to be build here
  • update target and syntax for einsums in psi4, including the dummy usage
• advancing to cppe 0.3.2 from 0.3.1 because build matrix is better. but somehow it's a little off on the pe+ecp cross tests, hence a few explicit exceptions. (the adc test seems only for old py on mac, so hopefully it ages out)
• mkl-version not acutally used, but the prohibition on mkl 2024.2 for windows is well-merited (tied to build mkl*24 to hold back to 2024.1)
• newly enabled dftd4 for windows (in modern version that has what we need for 3c methods; there wer ~v1.0 builds available). to use this, need qcengine v0.32.0
• added integratorxx since it's now available as a conda package. unfortunately gauxc is maybe using intxx paths from a src build so can't use the installed version?
• force workaround of problem Jonathon hit where default static build of chemps2 won't link the chemps2 executable also built by default
• update upstream src for gauxc for a problem building with latest gcc compilers that Jonathon fixed

Not fully tackled (now mostly tackled by #3286

• h5py compatibility needed for adcc
• openfermion stuck on np v1
• torsiondrive needs c-f release for np v2
• torsiondrive will enable qcfractal again
• still stuck at cmake 3.29 for some arch. need to enable particularly policy 117? for windows to generally allow cmake v4

Checklist

• Tests added for any new features
• All or relevant fraction of full tests run

Status

• Ready for review
• Ready for merge