Test whether the SCF reference is the ground state, and act on the answer - #1014

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feature_wavefunction_stability_check

Commits on Aug 26, 2026

Read the Gaussian stability verdict and the <S**2> spin diagnostic out of ESS logs
calvinp0
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3c9576d
Add the Yamaguchi approximate spin-projection arithmetic
calvinp0
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d86d513
Add an opt-in Gaussian 'stability' job type running stable=(rext,noopt)
calvinp0
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1f1c5d0
Run the wavefunction stability analysis in ORCA
calvinp0
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c2f791f
Let a measured stability verdict decide the SCF reference the user did not
calvinp0
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efabb07
Record the stability verdict, the SCF-reference provenance and <S**2> in output.yml
calvinp0
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c246f0c
Run the stability analysis from the opt, re-optimize on an adopted verdict, carry it across a TS switch
calvinp0
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a6aac0e
Carry the ORCA orbitals file through every shipped submit template
calvinp0
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439a893
Refuse a checkfile written by another ESS in the Psi4 adapter
calvinp0
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b722bdd
Name the TeraChem orbitals file after the file TeraChem writes
calvinp0
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5c58c39
Document the stability job type and the SCF-reference adoption contract
calvinp0
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4632be4
List the stability job type in the input YAML reference
calvinp0
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800cc8c