@@ -61,20 +61,62 @@ than papered over.
6161
6262### Release history
6363
64- - ** v8.10.0** — Property-pipeline correctness pass across Gaussian,
65- NWChem and ORCA, verified against real jobs run with the actual
66- binaries rather than by reading code. Fixes Gaussian diatomic
67- frequency jobs, which produced no vibrational data at all; emits
68- Gaussian vibrational mode symmetries, which were parsed and then
69- silently discarded; fixes NWChem's spin-contamination (S²) check,
70- which matched any line containing the digit 2; and routes
71- Car-Parrinello gradients to their own property instead of
72- overwriting the ordinary gradient. Extends ORCA's Theory/Runtype
73- dialogs toward Gaussian/NWChem parity (SCF and geometry convergence,
74- RIJCOSX with auxiliary basis, analytic vs numerical frequencies, and
75- a wider DFT functional list), with every route-card keyword verified
76- against a real ORCA install. Also stops ` calced ` leaking a zombie
77- process on every Theory/Runtype dialog open.
64+ - ** v8.10.0** — ** Adds MOPAC** as a fully registered code, and fixes a
65+ long list of properties that were silently never extracted at all.
66+
67+ MOPAC (PM7/PM6/PM3/AM1/RM1/MNDO) works end to end — job setup,
68+ submission, live monitoring, all its properties, and output
69+ retrieval — verified against a real MOPAC 23.1.2 install. It is the
70+ project's first semiempirical code, so it carries no basis-set
71+ section.
72+
73+ The rest of the release is a correctness pass over the property
74+ pipeline for Gaussian, NWChem and ORCA, driven by a new regression
75+ suite and verified against real jobs run with the actual binaries
76+ rather than by reading code. Each of these produced no error, ran to
77+ completion, and simply had data missing:
78+
79+ - ORCA's vibrational mode data was never extracted on ** any** job, so
80+ the Vibrational Frequencies panel never appeared for ORCA at all;
81+ isotropic shielding and anisotropy were likewise never extracted
82+ from any ORCA NMR job. Both were caused by one ` .desc ` entry's
83+ end-of-block marker consuming the line the next entry needed.
84+ - Gaussian diatomic frequency jobs produced no vibrational data
85+ whatsoever, and any Z-matrix job with dummy atoms had a silently
86+ ** wrong** geometry trace, with a phantom atom and every subsequent
87+ atom's coordinates shifted onto the wrong atom.
88+ - Gaussian Mulliken charges were never extracted for any open-shell
89+ job, and the values that did come through had their last digit
90+ truncated.
91+ - Gaussian mode symmetries were parsed and then discarded.
92+ - NWChem's spin-contamination (S²) check matched any line containing
93+ the digit 2; its residual-norm property could never fire; its
94+ correlation energy missed every CCSD job; and its Mulliken shell
95+ charges corrupted their own units header.
96+ - Car-Parrinello gradients overwrote the ordinary gradient property.
97+ - Importing a Gaussian log whose basis was a named library inside a
98+ ` GEN ` block failed with "does not have a valid basis set"; a mixed
99+ named/explicit block silently imported a ** partial** basis.
100+
101+ Also: vibration-mode animation now plays (its display-mode control
102+ never delivered its event under wx3.2/GTK3, which had disabled the
103+ feature entirely); ORCA's Theory/Runtype dialogs gain SCF and
104+ geometry convergence, RIJCOSX with auxiliary basis, analytic vs
105+ numerical frequencies and a wider DFT functional list, every keyword
106+ verified against a real ORCA install; a stale memory setting could
107+ silently request 1 TB per core; a crash on out-of-bounds property
108+ access is fixed along with the same flaw in three sibling classes;
109+ and ` calced ` no longer leaks a process per Theory/Runtype dialog.
110+
111+ New in this release: ` tests/parsers/ ` , a regression suite that
112+ replays real captured job output through the live monitor's own
113+ matching algorithm and checks every extracted value. It needs no
114+ GUI, no services and no chemistry codes, runs in about a second
115+ (` ctest -R parsers ` ), and found most of the bugs listed above.
116+
117+ Known issue: stepping through a geometry trace updates the atom
118+ table but does not move the 3-D structure
119+ ([ #74 ] ( https://github.com/FriendsofECCE/ECCE/issues/74 ) ).
78120- ** v8.0.8** — Fixes named-library basis-set import, silently broken for
79121 every registered code except ORCA; extends ORCA's viewer support
80122 (energy decomposition, gradients, dipole/quadrupole, Mulliken charges,
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