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Commits on Jan 17, 2025

• next2025 CI and v0.31 labeling (#467)

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  loriab

  authored
  78b4e5e

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Commits on Jan 16, 2025

• add plain qcmanybody harness (#466)

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  loriab

  authored
  a3a05c1

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Commits on Jan 15, 2025

• Allow extra constraints in torsiondrives (#440)

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  jthorton

  and

  loriab

  authored
  879205a

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Commits on Jan 14, 2025

• cfour basis fixes (#465)

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  loriab

  authored
  7521e59

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• Use sys.executable over explicit call to python (#451)

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  susilehtola

  and

  loriab

  authored
  3a01eb2

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• repair CI (#463)

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  loriab

  authored
  b56a2aa

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Commits on Oct 17, 2024

• fix auto-enumeration (#457)

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  mikemhenry

  and

  loriab

  authored
  76e8b2a

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Commits on Jun 25, 2024

• test CI with changelog alone (#449)

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  loriab

  authored
  3b9ed2a

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Commits on May 2, 2024

• Add AIMNET2 harness (#443)

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  jthorton

  authored
  6b25916

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Commits on Apr 8, 2024

• Add a harness for MACE-OFF23 and local MACE models (#441)

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  jthorton

  authored
  f5f6da3

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• test CI (#445)

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  loriab

  authored
  c4c2dc3

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Commits on Oct 31, 2023

• gamess and changelog (#435)

  loriab

  authored
  7cad296

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Commits on Oct 30, 2023

• CI for py312 (#433)

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  loriab

  authored
  1e771c6

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Commits on Oct 26, 2023

• change default jobs_per_node and intel cpu_cnt (#417)

  loriab

  authored
  3f91816

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Commits on Oct 24, 2023

• Ensure that molecule orientation remains fixed for MDI (#428)

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  taylor-a-barnes

  authored
  c7ba717

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Commits on Sep 9, 2023

• Fix parse_environment task_config (#427)

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  Jinze Xue

  and

  loriab

  authored
  1b27a14

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Commits on Aug 18, 2023

• Fix psi4 windows version detection (#426)

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  loriab

  authored
  cbec059

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Commits on Aug 15, 2023

• v0.28 changelog (#422)

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  loriab

  authored
  1a36ef7

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Commits on Aug 14, 2023

• SVWN reference Hessians (#424)

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  loriab

  authored
  4c6cde5

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• bypass nwc root error. fix a couple codeql complaints. (#423)

  loriab

  authored
  237ffb9

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• overhaul psi4 detection parsing (#418)

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  loriab

  authored
  6db2494

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Commits on Aug 12, 2023

• Save parallel set up for MRChem in provenance (#388)

  robertodr

  authored
  eb3366f

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Commits on Aug 10, 2023

• update gCP levels and extend D4 defaults (#393)

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  3 peopleauthored
  8c9f0ab

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Commits on Aug 8, 2023

• Fix MDI forces structure (#401)

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  taylor-a-barnes

  and

  loriab

  authored
  5935117

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• Add CodeQL workflow for GitHub code scanning (#386)

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  lgtm-com[bot]

  and

  lgtm-migrator

  authored
  034fd1a

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• update badges and remove lgtm (#419)

  loriab

  authored
  4648007

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Commits on Aug 7, 2023

• Allow specifying task config via environment and CLI (#400)

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  bennybp

  and

  loriab

  authored
  e5a43ba

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Commits on Aug 6, 2023

• Some Turbomole fixes (#405)

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  cvsik

  and

  loriab

  authored
  d18cfda

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Commits on Aug 5, 2023

• FIX: berny should respect the task_config (#403)

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  q-posev

  and

  loriab

  authored
  bededd8

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Commits on Aug 2, 2023

• Psi4 random fail restarts (#409)

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  jthorton

  and

  loriab

  authored
  3f69fad

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• update torsiondrive to use task config (#410)

  jthorton

  authored
  25d3b99

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• stamp changelog

  loriab

  committed
  1822ea4

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• Pydanticv2again (#414)

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  loriab

  and

  Lnaden

  authored
  47f9c40

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Commits on Jan 5, 2023

• fix qcore and adcc CI (#394)

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  loriab

  authored
  1887e71

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Commits on Nov 30, 2022

• allow torsiondrive test more iterations (#387)

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  loriab

  authored
  c68b547

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