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theochem/iodata

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

Is theochem/iodata beginner-friendly?

We have not seen enough recent pull requests from outside contributors to theochem/iodata to say how often they are merged. No beginner-friendly issue is open right now; the list below has the other issues we hold for it.

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
Code of conduct
Beginner labels
help wanted

How to contribute to theochem/iodata

  1. Read the contributing guide first: it says how the maintainers want changes proposed, tested and reviewed.
  2. Read its code of conduct: it covers issues and pull requests as well as chat.
  3. Your contributions will be published under the project's LGPL-3.0 license.
  4. Follow the repository to hear when a new beginner-friendly issue opens, or look through the other issues below.
Beginner friendly Everything
Open All

Issues somebody may already be working on are listed last. List everything by date

  • MOKit
    Open
    • Is something wrong?

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

    theochem/iodata#406 ·

  • Support TrexIO
    Open
    • Is something wrong?

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

    theochem/iodata#384 ·

  • Error loading .wfx file created by Orca
    Open
    • Is something wrong?

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

    theochem/iodata#383 · 12 comments ·

  • Feature request: Support OpenMolcas .h5 format and "contaminant" basis functions
    Open
    • Is something wrong?

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

    theochem/iodata#375 · 2 comments ·

  • Rename functions in `iodata.formats` submodules (?)
    May be free again Open
    • Is something wrong?
    API breaking

    theochem/iodata#369 · 4 comments · 1 assignee ·

  • JSON QCSchema update
    Open
    • Is something wrong?

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

    theochem/iodata#366 · 1 comment ·

  • fchk to FCIDUMP (with gbasis)
    Open
    • Is something wrong?

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

    theochem/iodata#362 · 5 comments ·

  • Support GPAW
    Open
    • Is something wrong?

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

    theochem/iodata#306 · 2 comments · 1 reaction ·

  • Computing Center of Mass
    Open
    • Is something wrong?

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

    theochem/iodata#305 · 3 comments ·

  • Input writers for other quantum chemistry software
    Open
    • Is something wrong?

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

    theochem/iodata#289 · 2 comments ·

  • Compute electronic energy/gradient(force) in IOData
    May be free again Open
    • Is something wrong?

    theochem/iodata#287 · 1 comment · 2 assignees ·

  • 2-electron reduced density matrices
    May be free again Open
    • Is something wrong?

    theochem/iodata#281 · 14 comments · 1 reaction · 3 assignees ·

  • Extract some information from results of `opt` and `scrf` Gaussian jobs
    Open
    • Is something wrong?

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

    theochem/iodata#278 · 4 comments ·

  • Support *.mol files
    May be free again Open
    • Is something wrong?

    theochem/iodata#269 · 3 comments · 1 assignee ·

  • Support different types of normalization of the primitives in `iodata.basis`
    Open
    • Is something wrong?

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

    theochem/iodata#261 · 1 comment ·

  • General utility for converting between two basis sets
    Open
    • Is something wrong?

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

    theochem/iodata#260 · 1 comment ·

  • Conversion to Cartesian basis sets
    Open
    • Is something wrong?

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

    theochem/iodata#259 ·

  • Decontraction of basis sets
    Open
    • Is something wrong?

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

    theochem/iodata#258 ·

  • Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
    Open
    • Is something wrong?

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

    theochem/iodata#257 ·

  • Add separate, more detailed section for the Input Writer?
    Open
    • Is something wrong?

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

    theochem/iodata#254 · 1 comment ·

  • Add CIF load_one
    Open
    • Is something wrong?

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

    theochem/iodata#247 · 2 comments · 2 reactions ·

  • Add support for various matrices in the MWFN loader
    Open
    • Is something wrong?

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

    theochem/iodata#232 ·

  • Support for NOMAD JSON?
    Open
    • Is something wrong?

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

    theochem/iodata#223 · 3 comments ·

  • Add support for fractional bond orders
    Open
    • Is something wrong?
    API breaking

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

    theochem/iodata#222 · 1 comment ·

  • Support of non-standard basis set for Gaussian
    Open
    • Is something wrong?

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

    theochem/iodata#221 · 10 comments ·

  • Extend the examples in `getting_started.rst` and run them as unit tests
    Open
    • Is something wrong?

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

    theochem/iodata#210 · 1 comment ·

  • Janitoring todo list before 1.0.0
    Open
    • Is something wrong?
    API breaking

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

    theochem/iodata#204 ·

  • Make atom_columns of XYZ load_one more hackable
    Open
    • Is something wrong?

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

    theochem/iodata#200 · 2 comments ·

  • General API for preparing IOData object before dumping
    May be free again Open
    • Is something wrong?
    API breaking

    theochem/iodata#191 · 1 comment · 1 assignee ·

  • Load CC amplitude from FCHK & Add documentation
    Open
    • Is something wrong?

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

    theochem/iodata#176 ·

  • Support loading data from Gaussian matrix element files
    Open
    • Is something wrong?

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

    theochem/iodata#166 · 1 comment ·

  • Add load & dump functions for atomic basis set definitions
    Open
    • Is something wrong?

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

    theochem/iodata#61 · 3 comments ·

  • Clone all io code from molmod
    May be free again Open
    • Is something wrong?
    help wanted

    theochem/iodata#37 · 14 comments · 2 assignees ·

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