Lori A. Burns

When running a SAPT job on a system with ECP on Windows, for the monomer job (where ECP is real, not ghost), the SCF goes haywire. This is the sapt-ecp...

tl;dr Don't just update your psi4 source, do a fresh environment and build. There aren't comprehensive build helpers yet for v1.8, but there's some environment specs to help. What form...

Psi4 Jupyter visualization resources

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This issue is a place to collect resources, partial solutions, full solutions, who's-working-on-what, and wish-list items for visualization of Psi4 results in Jupyter. It's fine to mention non-Jupyter resources, since...

Use BSE API to expand basislistdunning.py and basislistother.py so that bse:orbital default to correct bse:aux rather than defaulting to def2-qzvppd. Right now to get same effect need: ``` set basis...

noncontig passthrough

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## Description Tentative allowing noncontiguous fragment _input_ in Molecule _with_ validation. Partially fixes #298. Background is that Mol can store noncontig fragments. However, the internals that the validation step uses...

enable atom_format and ghost_format

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## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go

PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack

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| software | pydantic v1 only (API v1) [^1] | pydantic v1/v2 tolerant (API v1) | pydantic v2 only (API v2) | |-----------------------|---------------------------|----------------------------------|---------------------------| | QCElemental | thru 0.25.1 | 0.26.0...

Pydantic2 and MBE procedure

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## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go

Use Bohr in gcp

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## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go

gamess efmo

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## Description ## Changelog description runs ``` import pprint import qcelemental as qcel import qcengine as qcng # covers fmoxyz # * could use "--" as fragment markers but since...