Lori A. Burns

build and install probably ok (though I wouldn't be surprised if omp not propagating. detection and use untested except for pymod in psi4.

openorbitaloptimizer

2

## Description Implements OpenOrbitalOptimizer support in Psi4. ## User API & Changelog headlines - [ ] (Optional) If OpenOrbitalOptimizer support is enabled at compile-time, an improved atomic Hartree-Fock solver is...

add integratorxx to buildsys

1

## Description for now must enable with `-D ENABLE_IntegratorXX=ON`. recc installing catch2 first to avoid downloading each time. CI will fail because I added a integratorxx header to a file...

Avoid Disk algorithm of MemDF

2

## Description Collect SAPT changes in the progress of SAPT consolidation. ## User API & Changelog headlines - [x] avoid stumbling into memdf with disk algorithem ## Dev notes &...

## Description What will CI do? ## User API & Changelog headlines - [ ] RN 1 - [ ] RN 2 ## Dev notes & details - [ ]...

turn on DFT grid pruning

1

#1591 should be on by default

Pydantic API v2

4

## Description Not expected to pass, as it needs a special qcel and qcng. ## User API & Changelog headlines - [ ] RN 1 - [ ] RN 2...

after libint2 merge

1

tasks for after #1721. feel free to add items. - [ ] switch CI to conda package, not from-source build - [ ] remove Libint1 & Libint1t - [ ]...

remove ERD integrals package

1

Its speed did not suit the project for which it was added. Its interface has been broken for a year or two. Its demise is fittingly awarded to @andysim.

assess sapt-calling names

5

right now, one gets (wfn) sapt0-inf through sapt(dft). in light of that new addition, plus outright sapt(dft) plus sapt0-d, take a wholistic looks at the arguments to `energy(sapt*)`. EDIT: sf-sapt,...