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MOPAC: withdraw the VIBIR entry -- it killed eccejobmonitor on every job
completed successfully:
Build#170:Commit0fa76bbpushedbyohlincha
main
Sep 22, 20269h 48m 2s
tests: catch shell redirects that depend on an inherited working dire…
completed successfully:
Build#169:Commite9c7202pushedbyohlincha
main
Sep 22, 20269h 45m 1s
Fix the job-launch regression I introduced today (all codes stuck at …
completed successfully:
Build#168:Commit237d0afpushedbyohlincha
main
Sep 22, 20269h 36m 53s
NModePanel: only show columns the code actually produced; stop order
completed successfully:
Build#167:Commit1963c0apushedbyohlincha
main
Sep 22, 20269h 26m 51s
GROMACS roadmap: correct my overestimate of the MDEdBase refactor
completed successfully:
Build#166:Commit44b28e4pushedbyohlincha
main
Sep 22, 20269h 37m 12s
Fix three faults found in live testing of 8.12.0
completed successfully:
Build#165:Commit9e7fc08pushedbyohlincha
main
Sep 22, 20268h 41m 37s
Version 8.12.0
completed successfully:
Build#164:Commitb809b9cpushedbyohlincha
main
Sep 22, 20268h 23m 5s
tests: record what an attempt at an NWChem periodic fixture found
completed successfully:
Build#163:Commit4e3f7depushedbyohlincha
main
Sep 22, 20267h 44m 28s
tests: [EZEROPT] is dead for NWChem, not merely untested
completed successfully:
Build#162:Commitbd72b82pushedbyohlincha
main
Sep 22, 20266h 16m 43s
Gaussian 16: add the three missing functionals (#100)
completed successfully:
Build#161:Commitaa5b0b4pushedbyohlincha
main
Sep 22, 20265h 31m 49s
ORCA: add the DLPNO methods, and generalise the AuxC rule they share
completed successfully:
Build#160:Commit37bcf66pushedbyohlincha
main
Sep 22, 20265h 16m 52s
GROMACS: the two checklist items that are easy to miss
completed successfully:
Build#159:Commit524a7c9pushedbyohlincha
main
Sep 22, 20265h 10m 4s
CLAUDE.md: record this session's transferable findings
completed successfully:
Build#158:Commit58f5a5epushedbyohlincha
main
Sep 22, 20264h 58m 46s
QE: say that a unit cell is required, instead of silently refusing to…
completed successfully:
Build#157:Commit0889fefpushedbyohlincha
main
Sep 22, 20264h 49m 13s
Quantum ESPRESSO: make variable-cell optimisation requestable
completed successfully:
Build#156:Commite1699e0pushedbyohlincha
main
Sep 22, 20264h 32m 14s
Quantum ESPRESSO: extract LATTICEVEC, so vc-relax animates a changing…
completed successfully:
Build#155:Commit9289c82pushedbyohlincha
main
Sep 22, 20264h 17m 41s
GROMACS: .mdp generator and grompp launch preprocessor
completed successfully:
Build#154:Commite48a4capushedbyohlincha
main
Sep 22, 20263h 46m 35s
GROMACS: a verified .desc for mdrun logs, with the AVERAGES trap handled
completed successfully:
Build#153:Commit8986413pushedbyohlincha
main
Sep 22, 20263h 32m 20s
ORCA: add MP2, coupled cluster and double hybrids (#91)
completed successfully:
Build#152:Commitcb25881pushedbyohlincha
main
Sep 22, 20262h 50m 23s
ORCA: make CHELPG charges requestable, so ESPCHARGE stops being dead …
completed successfully:
Build#151:Commit5ea2962pushedbyohlincha
main
Sep 22, 20262h 15m 40s
ORCA: add implicit solvation (CPCM and SMD) -- there was none at all
completed successfully:
Build#150:Commit9ad8e56pushedbyohlincha
main
Sep 22, 202628m 37s
CalcEd: theory lookup broke when a theory's name equals its category
completed successfully:
Build#149:Commit5c34a21pushedbyohlincha
main
Sep 22, 202626m 8s
GROMACS spike: run the real toolchain, and a working energy parser
completed successfully:
Build#148:Commit8f762a2pushedbyohlincha
main
Sep 22, 202615m 41s
Quantum ESPRESSO: add the Geometry runtype (calculation='relax')
completed successfully:
Build#147:Commitc2fbf52pushedbyohlincha
main
Sep 22, 202613m 10s
Fix two faults in yesterday's Organizer work, both found live
completed successfully:
Build#146:Commit5ab01c7pushedbyohlincha
main
Sep 22, 202613m 5s

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970 workflow runs

MOPAC: withdraw the VIBIR entry -- it killed eccejobmonitor on every job

tests: catch shell redirects that depend on an inherited working dire…

Fix the job-launch regression I introduced today (all codes stuck at …

NModePanel: only show columns the code actually produced; stop order

GROMACS roadmap: correct my overestimate of the MDEdBase refactor

Fix three faults found in live testing of 8.12.0

Version 8.12.0

tests: record what an attempt at an NWChem periodic fixture found

tests: [EZEROPT] is dead for NWChem, not merely untested

Gaussian 16: add the three missing functionals (#100)

ORCA: add the DLPNO methods, and generalise the AuxC rule they share

GROMACS: the two checklist items that are easy to miss

CLAUDE.md: record this session's transferable findings

QE: say that a unit cell is required, instead of silently refusing to…

Quantum ESPRESSO: make variable-cell optimisation requestable

Quantum ESPRESSO: extract LATTICEVEC, so vc-relax animates a changing…

GROMACS: .mdp generator and grompp launch preprocessor

GROMACS: a verified .desc for mdrun logs, with the AVERAGES trap handled

ORCA: add MP2, coupled cluster and double hybrids (#91)

ORCA: make CHELPG charges requestable, so ESPCHARGE stops being dead …

ORCA: add implicit solvation (CPCM and SMD) -- there was none at all

CalcEd: theory lookup broke when a theory's name equals its category

GROMACS spike: run the real toolchain, and a working energy parser

Quantum ESPRESSO: add the Geometry runtype (calculation='relax')

Fix two faults in yesterday's Organizer work, both found live

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