Code

Update Q-Chem schema#1393

Code

Merged

Andrew-S-Rosen merged 23 commits intomainQuantum-Accelerators/quacc:mainfrom qchemschemaupdateQuantum-Accelerators/quacc:qchemschemaupdateCopy head branch name to clipboardFeb 7, 2024

+29-51

Commits

Commits on Dec 20, 2023

• Update Q-Chem schema

  Andrew-S-Rosen

  committed
  67f2d93

  Copy full SHA for 67f2d93

• style: format code with Black, isort and Prettier

  Show description for d13cd24
  deepsource-autofix[bot]

  authored
  d13cd24

  Copy full SHA for d13cd24

Commits on Dec 29, 2023

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  7ffe45e

  Copy full SHA for 7ffe45e

Commits on Jan 1, 2024

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  9b85989

  Copy full SHA for 9b85989

Commits on Jan 12, 2024

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  5e4e64c

  Copy full SHA for 5e4e64c

Commits on Jan 25, 2024

• refactor: autofix issues in 1 file

  Show description for 48d1fb8
  deepsource-autofix[bot]

  authored
  48d1fb8

  Copy full SHA for 48d1fb8

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  cc4ab0d

  Copy full SHA for cc4ab0d

• Update io.py

  Andrew-S-Rosen

  authored
  d8812ff

  Copy full SHA for d8812ff

• Update test_qchem_recipes.py

  Andrew-S-Rosen

  authored
  ed59021

  Copy full SHA for ed59021

• style: format code with Black, isort and Prettier

  Show description for 10178b8
  deepsource-autofix[bot]

  authored
  10178b8

  Copy full SHA for 10178b8

• fix

  Andrew-S-Rosen

  committed
  2782498

  Copy full SHA for 2782498

• fix

  Andrew-S-Rosen

  committed
  ac5c4e1

  Copy full SHA for ac5c4e1

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  7d20601

  Copy full SHA for 7d20601

Commits on Feb 7, 2024

• Update requirements.txt

  Andrew-S-Rosen

  authored
  bce96c6

  Copy full SHA for bce96c6

• Update pyproject.toml

  Andrew-S-Rosen

  authored
  d86529c

  Copy full SHA for d86529c

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  8b594c2

  Copy full SHA for 8b594c2

• Update io.py

  Andrew-S-Rosen

  authored
  056f939

  Copy full SHA for 056f939

• Update qchem.py

  Andrew-S-Rosen

  authored
  517f788

  Copy full SHA for 517f788

• Update test_qchem_recipes.py

  Andrew-S-Rosen

  authored
  77a0035

  Copy full SHA for 77a0035

• Update test_qchem_recipes.py

  Andrew-S-Rosen

  authored
  f61f9c2

  Copy full SHA for f61f9c2

• Update test_qchem.py

  Andrew-S-Rosen

  authored
  466d945

  Copy full SHA for 466d945

• Merge branch 'main' into qchemschemaupdate

  Andrew-S-Rosen

  authored
  bbb2d24

  Copy full SHA for bbb2d24

• Update io.py

  Andrew-S-Rosen

  authored
  35c996f

  Copy full SHA for 35c996f