Lori A. Burns

PSA: Psi4 installers unavailable [RESOLVED]

2

No problem with `conda install psi4`, but the standalone psi4 installers (psi4conda button and curl from vergil in attached screenshot) are temporarily down due to facilities issues.

## Description ## User API & Changelog headlines - [ ] RN 1 - [ ] RN 2 ## Dev notes & details - [ ] Feature1 - [ ]...

Csse pyd2 warnings

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## Description - [x] add docs for v1/v2 conversion - [x] handle a lot of warnings ## Changelog description ## Status - [x] Code base linted - [x] Ready to...

currently atop #354 ## Description ## Changelog description ## Status - [ ] Code base linted - [ ] Ready to go

## Description update to #341 as NWChem and GAMESS were already throwing problems, so who knows how many other version oddities are in QC-land. ## Changelog description ## Status -...

float multiplicity

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## Description See changelog. fixes #318 fixes #317 ## Status - [x] Code base linted - [x] Ready to go

Csse pyd2 506e

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currently atop #455 ## Description - [x] convert internals of harnesses to QCSchema v2. harnesses largely work with unpacked (dict) forms, so little change needed now (it'll come with the...

Csse pyd2 modernize compute function

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currently atop #454 ## Description - [x] reworks the `compute` fns and user interface to handle multiple schema versions. this replaces some of checkver_and_convert's responsibilities - [x] see also the...

**Describe the bug** I noticed on the conda-forge dftd4-feedstock that two ASE tests were failing: ``` _______________________________ test_ase_tpssd4 ________________________________ def test_ase_tpssd4(): thr = 1.0e-6 forces = np.array( [ [-8.27697238e-04, -1.74116189e-02,...