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Version 8.12.0 Test #43: Commit b809b9c pushed by ohlincha
9h 7m 12s main
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9h 7m 12s
tests: record what an attempt at an NWChem periodic fixture found Test #42: Commit 4e3f7de pushed by ohlincha
9h 38m 56s main
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9h 38m 56s
tests: [EZEROPT] is dead for NWChem, not merely untested Test #41: Commit bd72b82 pushed by ohlincha
9h 37m 28s main
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9h 37m 28s
Gaussian 16: add the three missing functionals (#100) Test #40: Commit aa5b0b4 pushed by ohlincha
9h 10m 59s main
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9h 10m 59s
ORCA: add the DLPNO methods, and generalise the AuxC rule they share Test #39: Commit 37bcf66 pushed by ohlincha
9h 13m 4s main
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9h 13m 4s
GROMACS: the two checklist items that are easy to miss Test #38: Commit 524a7c9 pushed by ohlincha
9h 23m 20s main
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9h 23m 20s
CLAUDE.md: record this session's transferable findings Test #37: Commit 58f5a5e pushed by ohlincha
9h 14m 42s main
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9h 14m 42s
QE: say that a unit cell is required, instead of silently refusing to… Test #36: Commit 0889fef pushed by ohlincha
8h 50m 15s main
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8h 50m 15s
Quantum ESPRESSO: make variable-cell optimisation requestable Test #35: Commit e1699e0 pushed by ohlincha
8h 24m 18s main
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8h 24m 18s
Quantum ESPRESSO: extract LATTICEVEC, so vc-relax animates a changing… Test #34: Commit 9289c82 pushed by ohlincha
8h 26m 37s main
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8h 26m 37s
GROMACS: .mdp generator and grompp launch preprocessor Test #33: Commit e48a4ca pushed by ohlincha
7h 52m 31s main
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7h 52m 31s
GROMACS: a verified .desc for mdrun logs, with the AVERAGES trap handled Test #32: Commit 8986413 pushed by ohlincha
7h 29m 3s main
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7h 29m 3s
ORCA: add MP2, coupled cluster and double hybrids (#91) Test #31: Commit cb25881 pushed by ohlincha
6h 19m 44s main
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6h 19m 44s
ORCA: make CHELPG charges requestable, so ESPCHARGE stops being dead … Test #30: Commit 5ea2962 pushed by ohlincha
6h 12m 22s main
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6h 12m 22s
ORCA: add implicit solvation (CPCM and SMD) -- there was none at all Test #29: Commit 9ad8e56 pushed by ohlincha
6h 11m 59s main
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6h 11m 59s
CalcEd: theory lookup broke when a theory's name equals its category Test #28: Commit 5c34a21 pushed by ohlincha
6h 6m 2s main
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6h 6m 2s
GROMACS spike: run the real toolchain, and a working energy parser Test #27: Commit 8f762a2 pushed by ohlincha
6h 9m 0s main
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6h 9m 0s
Quantum ESPRESSO: add the Geometry runtype (calculation='relax') Test #26: Commit c2fbf52 pushed by ohlincha
6h 4m 28s main
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6h 4m 28s
Fix two faults in yesterday's Organizer work, both found live Test #25: Commit 5ab01c7 pushed by ohlincha
6h 3m 14s main
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6h 3m 14s
docs: GROMACS roadmap, and correct the QE roadmap's stale status Test #24: Commit b1dfc9a pushed by ohlincha
6h 1m 17s main
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6h 1m 17s
Quantum ESPRESSO: extract GEOMTRACE, so an optimisation can be animated Test #23: Commit 71d8879 pushed by ohlincha
6h 11m 34s main
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6h 11m 34s
Geometry trace and vibration stepping: drive the repaint directly (#99) Test #22: Commit 175e048 pushed by ohlincha
6h 0m 57s main
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6h 0m 57s
tests: every non-firing parse type must now be classified Test #21: Commit ff53e09 pushed by ohlincha
6h 0m 40s main
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6h 0m 40s
NWChem: DEWVEC never matched anything, and account for the other dead… Test #20: Commit 26c9e4a pushed by ohlincha
6h 1m 27s main
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6h 1m 27s
siteconfig: correct the retired-queue-manager archive's stale summary Test #19: Commit 68cb8ec pushed by ohlincha
6h 0m 59s main
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6h 0m 59s
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