Issues

• MOKit

  theochem/iodata#406 · Filter by author PaulWAyers opened on Jun 29, 2026

• Support TrexIO

  theochem/iodata#384 · Filter by author PaulWAyers opened on Jul 19, 2025

• Error loading .wfx file created by Orca

  theochem/iodata#383 · Filter by author isolated-matrix opened on Jul 10, 2025
  12

• Feature request: Support OpenMolcas .h5 format and "contaminant" basis functions

  theochem/iodata#375 · Filter by author Jellby opened on Nov 8, 2024
  2

• Rename functions in iodata.formats submodules (?)

  API breaking
  theochem/iodata#369 · Filter by author tovrstra opened on Jul 9, 2024 · 1.0.0
  4

  

• JSON QCSchema update

  theochem/iodata#366 · Filter by author tovrstra opened on Jul 8, 2024
  1

• fchk to FCIDUMP (with gbasis)

  theochem/iodata#362 · Filter by author paulandrewjohnson opened on Jul 5, 2024
  5

• Support GPAW

  theochem/iodata#306 · Filter by author marco-2023 opened on Jan 30, 2024
  2

• Computing Center of Mass

  theochem/iodata#305 · Filter by author FarnazH opened on Jan 9, 2024
  3

• Input writers for other quantum chemistry software

  theochem/iodata#289 · Filter by author PaulWAyers opened on Feb 26, 2022
  2

• Compute electronic energy/gradient(force) in IOData

  theochem/iodata#287 · Filter by author PaulWAyers opened on Feb 16, 2022
  1

  

• 2-electron reduced density matrices

  theochem/iodata#281 · Filter by author PaulWAyers opened on Oct 6, 2021
  14

  

• Extract some information from results of opt and scrf Gaussian jobs

  theochem/iodata#278 · Filter by author FanwangM opened on Aug 23, 2021
  4

• Support *.mol files

  theochem/iodata#269 · Filter by author PaulWAyers opened on Jun 3, 2021
  3

  

• Support different types of normalization of the primitives in iodata.basis

  theochem/iodata#261 · Filter by author tovrstra opened on Apr 3, 2021
  1

• General utility for converting between two basis sets

  theochem/iodata#260 · Filter by author tovrstra opened on Apr 3, 2021
  1

• Conversion to Cartesian basis sets

  theochem/iodata#259 · Filter by author tovrstra opened on Apr 3, 2021

• Decontraction of basis sets

  theochem/iodata#258 · Filter by author tovrstra opened on Apr 3, 2021

• Functions to interpret basis sets: label-to-basis-index and basis-index-to-label

  theochem/iodata#257 · Filter by author tovrstra opened on Apr 3, 2021

• Add separate, more detailed section for the Input Writer?

  theochem/iodata#254 · Filter by author wilhadams opened on Apr 1, 2021
  1

• Add CIF load_one

  theochem/iodata#247 · Filter by author tovrstra opened on Mar 29, 2021
  2

• Add support for various matrices in the MWFN loader

  theochem/iodata#232 · Filter by author tovrstra opened on Mar 22, 2021

• Support for NOMAD JSON?

  theochem/iodata#223 · Filter by author PaulWAyers opened on Mar 15, 2021
  3

• Add support for fractional bond orders

  API breaking
  theochem/iodata#222 · Filter by author tovrstra opened on Mar 12, 2021 · 1.0.0
  1

• Support of non-standard basis set for Gaussian

  theochem/iodata#221 · Filter by author FanwangM opened on Mar 12, 2021 · 1.0.0
  10