theochem/iodata

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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Stars: 170
Forks: 57
Open beginner issues: 0
Indexed issues: 33
Avg merge: 1d 23h
Merged PRs (30d): 2

Dominant language: Python
License: LGPL-3.0
Last GitHub push: Sep 8, 2026
Latest indexed: Sep 19, 2026
Contributing guide: Contributing guide
Code of conduct: Code of conduct
Beginner labels: help wanted

Beginner friendly Everything

Open All

33 open issues indexed

MOKit Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#406 · Opened Jun 29, 2026
Support TrexIO Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#384 · Opened Jul 19, 2025
Error loading .wfx file created by Orca Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/iodata#383 · 12 comments · Opened Jul 10, 2025
Feature request: Support OpenMolcas .h5 format and "contaminant" basis functions Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#375 · 2 comments · Opened Nov 8, 2024
Rename functions in `iodata.formats` submodules (?) Open

API breaking

theochem/iodata#369 · 4 comments · 1 assignee · Opened Jul 9, 2024
JSON QCSchema update Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#366 · 1 comment · Opened Jul 8, 2024
fchk to FCIDUMP (with gbasis) Open

Difficulty 1/5 Under an hour Newbie friendliness 50/100

theochem/iodata#362 · 5 comments · Opened Jul 5, 2024
Support GPAW Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

theochem/iodata#306 · 2 comments · 1 reaction · Opened Jan 30, 2024
Computing Center of Mass Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/iodata#305 · 3 comments · Opened Jan 9, 2024
Input writers for other quantum chemistry software Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#289 · 2 comments · Opened Feb 26, 2022
Compute electronic energy/gradient(force) in IOData Open

theochem/iodata#287 · 1 comment · 2 assignees · Opened Feb 16, 2022
2-electron reduced density matrices Open

theochem/iodata#281 · 14 comments · 1 reaction · 3 assignees · Opened Oct 6, 2021
Extract some information from results of `opt` and `scrf` Gaussian jobs Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

theochem/iodata#278 · 4 comments · Opened Aug 23, 2021
Support *.mol files Open

theochem/iodata#269 · 3 comments · 1 assignee · Opened Jun 3, 2021
Support different types of normalization of the primitives in `iodata.basis` Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

theochem/iodata#261 · 1 comment · Opened Apr 3, 2021
General utility for converting between two basis sets Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#260 · 1 comment · Opened Apr 3, 2021
Conversion to Cartesian basis sets Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

theochem/iodata#259 · Opened Apr 3, 2021
Decontraction of basis sets Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#258 · Opened Apr 3, 2021
Functions to interpret basis sets: label-to-basis-index and basis-index-to-label Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#257 · Opened Apr 3, 2021
Add separate, more detailed section for the Input Writer? Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

theochem/iodata#254 · 1 comment · Opened Apr 1, 2021
Add CIF load_one Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/iodata#247 · 2 comments · 2 reactions · Opened Mar 29, 2021
Add support for various matrices in the MWFN loader Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

theochem/iodata#232 · Opened Mar 22, 2021
Support for NOMAD JSON? Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

theochem/iodata#223 · 3 comments · Opened Mar 15, 2021
Add support for fractional bond orders Open

API breaking

Difficulty 3/5 1-2 days Newbie friendliness 35/100

theochem/iodata#222 · 1 comment · Opened Mar 12, 2021
Support of non-standard basis set for Gaussian Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#221 · 10 comments · Opened Mar 12, 2021
Extend the examples in `getting_started.rst` and run them as unit tests Open

Difficulty 2/5 Half a day Newbie friendliness 42/100

theochem/iodata#210 · 1 comment · Opened Sep 1, 2020
Janitoring todo list before 1.0.0 Open

API breaking

Difficulty 5/5 Over a week Newbie friendliness 20/100

theochem/iodata#204 · Opened Aug 27, 2020
Make atom_columns of XYZ load_one more hackable Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#200 · 2 comments · Opened Aug 26, 2020
General API for preparing IOData object before dumping Open

API breaking

theochem/iodata#191 · 1 comment · 1 assignee · Opened Aug 23, 2020
Load CC amplitude from FCHK & Add documentation Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/iodata#176 · Opened Aug 5, 2020
Support loading data from Gaussian matrix element files Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#166 · 1 comment · Opened Jul 27, 2020
Add load & dump functions for atomic basis set definitions Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/iodata#61 · 3 comments · Opened Mar 26, 2019
Clone all io code from molmod Open

help wanted

theochem/iodata#37 · 14 comments · 2 assignees · Opened Jan 25, 2019

theochem/iodata

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