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README: expand the v8.10.0 release entry
The entry was written early in the cycle, before MOPAC, the ORCA vibration/NMR extraction fixes, the regression suite and most of the rest landed. Rewritten to cover what actually shipped, and to name the one known issue (#74). Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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‎README.md‎

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### Release history
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- **v8.10.0** — Property-pipeline correctness pass across Gaussian,
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NWChem and ORCA, verified against real jobs run with the actual
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binaries rather than by reading code. Fixes Gaussian diatomic
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frequency jobs, which produced no vibrational data at all; emits
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Gaussian vibrational mode symmetries, which were parsed and then
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silently discarded; fixes NWChem's spin-contamination (S²) check,
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which matched any line containing the digit 2; and routes
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Car-Parrinello gradients to their own property instead of
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overwriting the ordinary gradient. Extends ORCA's Theory/Runtype
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dialogs toward Gaussian/NWChem parity (SCF and geometry convergence,
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RIJCOSX with auxiliary basis, analytic vs numerical frequencies, and
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a wider DFT functional list), with every route-card keyword verified
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against a real ORCA install. Also stops `calced` leaking a zombie
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process on every Theory/Runtype dialog open.
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- **v8.10.0** — **Adds MOPAC** as a fully registered code, and fixes a
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long list of properties that were silently never extracted at all.
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MOPAC (PM7/PM6/PM3/AM1/RM1/MNDO) works end to end — job setup,
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submission, live monitoring, all its properties, and output
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retrieval — verified against a real MOPAC 23.1.2 install. It is the
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project's first semiempirical code, so it carries no basis-set
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section.
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The rest of the release is a correctness pass over the property
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pipeline for Gaussian, NWChem and ORCA, driven by a new regression
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suite and verified against real jobs run with the actual binaries
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rather than by reading code. Each of these produced no error, ran to
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completion, and simply had data missing:
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- ORCA's vibrational mode data was never extracted on **any** job, so
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the Vibrational Frequencies panel never appeared for ORCA at all;
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isotropic shielding and anisotropy were likewise never extracted
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from any ORCA NMR job. Both were caused by one `.desc` entry's
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end-of-block marker consuming the line the next entry needed.
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- Gaussian diatomic frequency jobs produced no vibrational data
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whatsoever, and any Z-matrix job with dummy atoms had a silently
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**wrong** geometry trace, with a phantom atom and every subsequent
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atom's coordinates shifted onto the wrong atom.
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- Gaussian Mulliken charges were never extracted for any open-shell
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job, and the values that did come through had their last digit
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truncated.
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- Gaussian mode symmetries were parsed and then discarded.
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- NWChem's spin-contamination (S²) check matched any line containing
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the digit 2; its residual-norm property could never fire; its
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correlation energy missed every CCSD job; and its Mulliken shell
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charges corrupted their own units header.
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- Car-Parrinello gradients overwrote the ordinary gradient property.
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- Importing a Gaussian log whose basis was a named library inside a
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`GEN` block failed with "does not have a valid basis set"; a mixed
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named/explicit block silently imported a **partial** basis.
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Also: vibration-mode animation now plays (its display-mode control
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never delivered its event under wx3.2/GTK3, which had disabled the
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feature entirely); ORCA's Theory/Runtype dialogs gain SCF and
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geometry convergence, RIJCOSX with auxiliary basis, analytic vs
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numerical frequencies and a wider DFT functional list, every keyword
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verified against a real ORCA install; a stale memory setting could
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silently request 1 TB per core; a crash on out-of-bounds property
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access is fixed along with the same flaw in three sibling classes;
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and `calced` no longer leaks a process per Theory/Runtype dialog.
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New in this release: `tests/parsers/`, a regression suite that
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replays real captured job output through the live monitor's own
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matching algorithm and checks every extracted value. It needs no
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GUI, no services and no chemistry codes, runs in about a second
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(`ctest -R parsers`), and found most of the bugs listed above.
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Known issue: stepping through a geometry trace updates the atom
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table but does not move the 3-D structure
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([#74](https://github.com/FriendsofECCE/ECCE/issues/74)).
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- **v8.0.8** — Fixes named-library basis-set import, silently broken for
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every registered code except ORCA; extends ORCA's viewer support
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(energy decomposition, gradients, dipole/quadrupole, Mulliken charges,

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