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README: finish the v8.13.0 release note
The entry was written at the version bump and stopped there, so it was missing everything after it: the two MO extraction bugs, the property panel options menus, and the QE/GROMACS/ORCA property work. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFMUNbw2UpRPmgsqviAowb
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@@ -80,6 +80,32 @@ than papered over.
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and `cam` run onto the `xc` line — and no longer reports findings in
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retired codes.
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**Molecular orbitals were being silently discarded by two codes.**
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ORCA prints its MO block in fixed-width columns, so a coefficient wide
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enough to fill its field runs into the previous one
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(`0.452636-11.266403` is two numbers); Gaussian's `fort.7` opens with
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an archive entry wrapped at 80 columns, and a route section ending in
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`Opt=()` put `()` at the start of a line, which the skip mistook for
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the Fortran format line and read four lines of geometry and energies
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in as coefficients. Either way the table came out the wrong length,
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`PropTable` rejected it on load, and the MO panel showed nothing with
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no error anywhere (#108). Found by scanning stored calculations rather
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than fixtures — no fixture contains either shape.
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**Property panels got their options menus back.** The wx3.2 AUI port
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dropped the pane-caption buttons, and with them the only trigger for
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seven panels' menus — including the vibrational panel's Show Table /
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Show Graph switch. A right-click on any property panel now opens them
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(#109).
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**Quantum ESPRESSO reads the stress tensor back**, so the Runtype
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Details "Stress" checkbox means something: it used to make `pw.x`
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compute the tensor while nothing consumed it. GROMACS likewise now
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emits the pressure it was already parsing and discarding. ORCA's
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CHELPG charges gain a summary row and a regression fixture for the
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multi-block optimisation case, where the charges move between cycles
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and only the converged ones should survive (#88).
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- **v8.12.0** — **The Gateway window is gone**: `ecce` opens the
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Organizer directly, which becomes the front door (New Structure on
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File; Register Machines, Machine Browser and Periodic Table on Tools).

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