Test

Workflow runs for Test

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

  cancelled:
  Test#29:Commit9ad8e56pushedbyohlincha
  main

  Sep 22, 20266h 11m 59s
  More actions for workflow run 29

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

  cancelled:
  Test#28:Commit5c34a21pushedbyohlincha
  main

  Sep 22, 20266h 6m 2s
  More actions for workflow run 28

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

  cancelled:
  Test#27:Commit8f762a2pushedbyohlincha
  main

  Sep 22, 20266h 9m 0s
  More actions for workflow run 27

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

  cancelled:
  Test#26:Commitc2fbf52pushedbyohlincha
  main

  Sep 22, 20266h 4m 28s
  More actions for workflow run 26

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

  cancelled:
  Test#25:Commit5ab01c7pushedbyohlincha
  main

  Sep 22, 20266h 3m 14s
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• docs: GROMACS roadmap, and correct the QE roadmap's stale status

  cancelled:
  Test#24:Commitb1dfc9apushedbyohlincha
  main

  Sep 22, 20266h 1m 17s
  More actions for workflow run 24

• Quantum ESPRESSO: extract GEOMTRACE, so an optimisation can be animated

  cancelled:
  Test#23:Commit71d8879pushedbyohlincha
  main

  Sep 22, 20266h 11m 34s
  More actions for workflow run 23

• Geometry trace and vibration stepping: drive the repaint directly (#99)

  cancelled:
  Test#22:Commit175e048pushedbyohlincha
  main

  Sep 22, 20266h 0m 57s
  More actions for workflow run 22

• tests: every non-firing parse type must now be classified

  cancelled:
  Test#21:Commitff53e09pushedbyohlincha
  main

  Sep 22, 20266h 0m 40s
  More actions for workflow run 21

• NWChem: DEWVEC never matched anything, and account for the other dead…

  cancelled:
  Test#20:Commit26c9e4apushedbyohlincha
  main

  Sep 22, 20266h 1m 27s
  More actions for workflow run 20

• siteconfig: correct the retired-queue-manager archive's stale summary

  cancelled:
  Test#19:Commit68cb8ecpushedbyohlincha
  main

  Sep 22, 20266h 0m 59s
  More actions for workflow run 19

• MOPAC IR intensities (#103), and modernise the PBS/LSF/Moab directives

  cancelled:
  Test#18:Commit68afe95pushedbyohlincha
  main

  Sep 22, 20266h 0m 48s
  More actions for workflow run 18

• tests: check siteconfig/ consistency (machines, queues, import patterns)

  cancelled:
  Test#17:Commit3e489ddpushedbyohlincha
  main

  Sep 22, 20266h 0m 37s
  More actions for workflow run 17

• Geometry trace (#99): make the render-cache test actually conclusive

  cancelled:
  Test#16:Commit772ca0bpushedbyohlincha
  main

  Sep 22, 20266h 0m 58s
  More actions for workflow run 16

• Gateway: stop leaking the broker and JMSDispatcher when a session die…

  cancelled:
  Test#15:Commit58c00dapushedbyohlincha
  main

  Sep 22, 20266h 1m 1s
  More actions for workflow run 15

• Organizer: Machine Browser and Periodic Table on the Tools menu (#93)

  cancelled:
  Test#14:Commitd238417pushedbyohlincha
  main

  Sep 22, 20266h 0m 31s
  More actions for workflow run 14

• Retire SGE and the NWFS archive menu entry

  cancelled:
  Test#13:Commit5e3fcc7pushedbyohlincha
  main

  Sep 22, 20266h 0m 50s
  More actions for workflow run 13

• Record why NWChemMD must not be retired

  cancelled:
  Test#12:Commit24183afpushedbyohlincha
  main

  Sep 22, 20266h 1m 25s
  More actions for workflow run 12

• siteconfig: ship a current queue-file example, not just dead PNNL ones

  cancelled:
  Test#11:Commit092f662pushedbyohlincha
  main

  Sep 22, 20266h 0m 59s
  More actions for workflow run 11

• Move six dead code stubs to cap/disabled (#101)

  cancelled:
  Test#10:Commitc6f5bd5pushedbyohlincha
  main

  Sep 22, 20266h 1m 12s
  More actions for workflow run 10

• Queues: add a Slurm submit template, retire dead managers, merge user…

  cancelled:
  Test#9:Commit893aaf6pushedbyohlincha
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  Sep 22, 20266h 0m 59s
  More actions for workflow run 9

• Organizer: offer Upload File only inside a calculation (#97)

  cancelled:
  Test#8:Commit02534eapushedbyohlincha
  main

  Sep 22, 20266h 0m 58s
  More actions for workflow run 8

• Gaussian 16/09: offer solvation (SCRF) for HF as well (#98)

  cancelled:
  Test#7:Commit993acb9pushedbyohlincha
  main

  Sep 22, 20266h 1m 17s
  More actions for workflow run 7

• Organizer: always offer "Import Calculation from Output File" (#97)

  cancelled:
  Test#6:Commitf85eaaepushedbyohlincha
  main

  Sep 22, 20266h 0m 38s
  More actions for workflow run 6

• ai.nwchem: remove a die() that broke input generation for ordinary jobs

  cancelled:
  Test#5:Commit0890f81pushedbyohlincha
  main

  Sep 22, 20266h 0m 39s
  More actions for workflow run 5