Test

Workflow runs for Test

• Basis data: Fortran D exponents were being read without the exponent

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  Sep 23, 20266h 47m 11s
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• Adjudicator: handle SP shells, and spot-check the sets that agreed

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  Sep 23, 20267h 2m 35s
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• Step 6: adjudicate disputed basis sets against the codes' own copies

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  Sep 23, 20268h 16m 22s
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• Step 5: report per element, and settle the correlation-consistent alarm

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  Sep 23, 20269h 42m 38s
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• Step 5, run early and read-only: what re-sourcing would actually change

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  Sep 23, 20269h 53m 10s
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• Step 2: convert ECPs too, verified exact against the shipped library

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  Sep 23, 20269h 46m 40s
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• Step 1: reconcile ECCE's basis names against the Basis Set Exchange

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  Sep 23, 20268h 54m 7s
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• Step 0: fingerprint the basis set library as it stands today

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  Sep 23, 20268h 47m 12s
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• Ten more verified basis names, and record the ones each code refuses

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  Sep 23, 20268h 51m 26s
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• tests/basis: cover the basis exporters, and make their output determi…

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  Sep 23, 20269h 5m 6s
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• Mixed basis: decide naming per element, not per molecule

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  Sep 23, 20269h 9m 6s
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• Mixed basis sets: name the elements the code knows, list only the rest

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  Sep 23, 20267h 53m 22s
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• Gaussian: emit the translated basis name, not ECCE's own

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  Sep 23, 20267h 51m 30s
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• tools: a validated BSE-to-ECCE basis converter, and what re-sourcing …

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  Sep 23, 20268h 1m 27s
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• Basis name tables: fix a fatal typo, and add 22 names verified by run…

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  Sep 23, 20267h 34m 33s
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• Record where the basis set library came from and what to cite

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  Sep 23, 20267h 18m 2s
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• LICENSE: state that this is a modified fork

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  Sep 23, 20267h 21m 1s
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• Resolve NWChem's data directory at runtime, not at configure time

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  Sep 23, 20267h 24m 2s
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• Repoint NWChem's AMBER force-field paths at the Debian package

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  Sep 23, 20267h 31m 50s
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• Builder: size property panes to their content, with a floor (#112)

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  Sep 23, 20267h 11m 44s
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• README: finish the v8.13.0 release note

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  Sep 23, 20267h 8m 37s
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• ORCA CHELPG: summary row, and a regression fixture for the multi-bloc…

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  Sep 23, 20267h 3m 28s
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• GROMACS: emit the pressure that was already being parsed

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  Sep 22, 202612h 15m 26s
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• Quantum ESPRESSO: read the stress tensor back, so the checkbox means …

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  Sep 22, 202612h 11m 58s
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• Gaussian: the archive entry was parsed as MO coefficients (#108)

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  Sep 22, 202612h 10m 38s
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