All pull requests

Pull requests

• ChronusQuantum integration

  #409·tyzhang1993 opened Jul 29, 2026·2 tasks·

  ·
  2

• revive schema examples

  #408·loriab opened Jul 22, 2026Collaborator·

  ·
  1

• Fix circular import issue in Python 3.14.

  #401·loriab opened May 18, 2026Collaborator·2 tasks·

  ·
  1

• Fix circular import issue in Python 3.14.

  #400·susilehtola opened May 18, 2026Collaborator·1 of 2 tasks·

  ·
  1

• refactor(pre-commit): update stage names

  #395·e-kwsm opened Mar 13, 2026·2 tasks done·

  ·

• refactor(pydantic): remove deprecated ConstrainedInt and ConstrainedFloat

  #394·e-kwsm opened Mar 13, 2026·2 tasks done·

  ·
  1

• docs refactor cleanups

  #387·loriab opened Feb 15, 2026Collaborator·2 tasks·

  ·
  1

• Csse pyd2 moltesting

  #355·loriab opened Oct 9, 2024Collaborator·2 tasks·

  ·

• enable atom_format and ghost_format

  #332·loriab opened Dec 1, 2023Collaborator·2 tasks·

  ·
  1

• Pydantic v2 Overhaul [DNM yet]

  #321·Lnaden opened Aug 9, 2023Contributor·2 tasks done·

  ·
  30

• Added ability for .json() to accept kwargs. model.json() can now crea…

  #307·coltonbh opened Mar 24, 2023Collaborator·

  ·
  3

  

• Mol descriptors

  #304·dr-marsmm opened Feb 23, 2023·2 tasks done·

  ·
  2

• Added empty dictionary for ComputeError extras default instead of None

  #301·coltonbh opened Feb 4, 2023Collaborator·

  ·
  2

• noncontig passthrough

  #299·loriab opened Nov 11, 2022Collaborator·1 of 2 tasks·

  ·
  1

  2

• start use_masses functionality in to_string

  #295·loriab opened Jun 23, 2022Collaborator·2 tasks done·

  ·
  1

• Add gdb format molecule reading

  #291·loriab opened Jun 11, 2022Collaborator·2 tasks done·

  ·
  8

• Feature parse gdb xyz

  #288·coltonbh opened Apr 13, 2022Collaborator·

  ·

• Update TDKeywords

  wontfix
  #283·jthorton opened Nov 26, 2021Contributor·1 of 2 tasks·

  ·
  3

• basisset renormalization

  #230·loriab opened Jul 14, 2020Collaborator·1 of 4 tasks·

  ·
  3

• Multipoles

  #133·loriab opened Sep 19, 2019Collaborator·

  ·
  6

• better "extras" passing in Molecule for EFP

  #124·loriab opened Sep 3, 2019Collaborator·2 of 4 tasks·

  ·
  6