iodata

computational-biology computational-chemistry computational-physics data-parsing file-conversion file-converter file-format-converter file-format-library file-formats input-output json-schema molecular-dynamics molecular-dynamics-simulation molecular-electronic-structure molecular-mechanics molecular-simulation quantum-chemistry quantum-chemistry-packages quantum-chemistry-programs theoretical-chemistry

Score: 16.742196030005687

Last synced: about 1 hour ago
JSON representation

Repository metadata:

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

Host: GitHub
URL: https://github.com/theochem/iodata
Owner: theochem
License: lgpl-3.0
Created: 2017-08-13T16:24:39.000Z (almost 9 years ago)
Default Branch: main
Last Pushed: 2026-02-07T12:12:44.000Z (6 months ago)
Last Synced: 2026-07-28T21:04:13.426Z (15 days ago)
Topics: computational-biology, computational-chemistry, computational-physics, data-parsing, file-conversion, file-converter, file-format-converter, file-format-library, file-formats, input-output, json-schema, molecular-dynamics, molecular-dynamics-simulation, molecular-electronic-structure, molecular-mechanics, molecular-simulation, quantum-chemistry, quantum-chemistry-packages, quantum-chemistry-programs, theoretical-chemistry
Language: Python
Homepage: https://iodata.readthedocs.io/
Size: 4.98 MB
Stars: 170
Watchers: 7
Forks: 54
Open Issues: 36
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.rst
- License: LICENSE.txt
- Code of conduct: docs/code_of_conduct.rst

Owner metadata:

Name: Theochem
Login: theochem
Email:
Kind: organization
Description: QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.
Website: https://qcdevs.org/
Location:
Twitter:
Company:
Icon url: https://avatars.githubusercontent.com/u/935852?v=4
Repositories: 35
Last Synced at: 2024-04-17T23:49:20.276Z
Profile URL: https://github.com/theochem

GitHub Events

Total

Create event: 2
Fork event: 2
Issue comment event: 44
Issues event: 7
Pull request event: 11
Pull request review comment event: 19
Pull request review event: 31
Push event: 6
Watch event: 12
Total: 134

Last Year

Fork event: 1
Issue comment event: 18
Issues event: 4
Pull request event: 6
Pull request review comment event: 16
Pull request review event: 17
Push event: 4
Watch event: 3
Total: 69

Committers metadata

Last synced: 1 day ago

Total Commits: 1,373
Total Committers: 34
Avg Commits per committer: 40.382
Development Distribution Score (DDS): 0.553

Commits in past year: 41
Committers in past year: 8
Avg Commits per committer in past year: 5.125
Development Distribution Score (DDS) in past year: 0.659

Name	Email	Commits
Toon Verstraelen	T**n@U**e	614
Farnaz Heidar-Zadeh	f**m@y**m	302
Fanwang Meng	f**8@g**m	97
Matthew Chan	c**y@m**a	94
Luis Macaya	l**a@u**l	48
William Adams	w**s@g**m	40
leila-pujal	l**6@h**m	34
Michael Richer	r**m@m**a	19
Esteban Vohringer-Martinez	e**r@E**l	12
RayHE	r**8@g**m	11
Esteban Vohringer-Martine	e**r@g**m	11
BradenDKelly	b**y@g**m	10
Valerii Chuiko	v**o@g**m	10
amandadumi	a**i@g**m	9
Steven Vandenbrande	S**e@U**e	8
Derrick	y**1@g**m	7
Shiv Upadhyay	s**y@g**m	7
Maarten Cools-Ceuppens	m**s@u**e	5
aochuba	a**2@g**m	5
aamrindersingh	o**h@g**m	4
PaulWAyers	a**s@m**a	4
Thomas Pigeon	t**n@g**m	3
Farnaz Heidar-Zadeh	h**f@m**a	3
Katharina Boguslawski	k**i@g**m	3
pre-commit-ci[bot]	6****]	2
Florian Roessler	r**d@g**m	2
D-TheProgrammer	1****r	2
Ali Malek	a**k@i**l	1
Ali-Tehrani	a**4@g**m	1
Jen	j**y@g**m	1
and 4 more...

Issue and Pull Request metadata

Last synced: 1 day ago

Total issues: 64
Total pull requests: 210
Average time to close issues: over 1 year
Average time to close pull requests: about 2 months
Total issue authors: 16
Total pull request authors: 20
Average comments per issue: 3.02
Average comments per pull request: 3.05
Merged pull request: 173
Bot issues: 0
Bot pull requests: 0

Past year issues: 4
Past year pull requests: 11
Past year average time to close issues: 4 months
Past year average time to close pull requests: 6 days
Past year issue authors: 3
Past year pull request authors: 5
Past year average comments per issue: 1.75
Past year average comments per pull request: 3.36
Past year merged pull request: 6
Past year bot issues: 0
Past year bot pull requests: 0

More stats: https://issues.ecosyste.ms/repositories/lookup?url=https://github.com/theochem/iodata

Top Issue Authors

tovrstra (26)
PaulWAyers (9)
FarnazH (6)
FanwangM (4)
shivupa (3)
tczorro (2)
BradenDKelly (2)
mbocus (2)
Ali-Tehrani (2)
yingxingcheng (2)
isolated-matrix (1)
Jellby (1)
ice1x (1)
wilhadams (1)
paulandrewjohnson (1)

Top Pull Request Authors

tovrstra (160)
FarnazH (9)
FanwangM (8)
wilhadams (6)
dhruvDev23 (4)
D-TheProgrammer (4)
matt-chan (2)
LudoRNLT (2)
amandadumi (2)
leila-pujal (2)
tczorro (2)
Ao-chuba (1)
PaulWAyers (1)
msricher (1)
Ali-Tehrani (1)

Top Issue Labels

API breaking (6)
good 1st issue (3)
help wanted (1)
enhancement (1)

Top Pull Request Labels

API breaking (18)
cleanup (5)
bug (4)

Package metadata

Total packages: 13
Total downloads:
- pypi: 2,658 last-month
Total dependent packages: 2 (may contain duplicates)
Total dependent repositories: 1 (may contain duplicates)
Total versions: 24
Total maintainers: 4

nixpkgs-24.11: python311Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-24.11/pkgs/development/python-modules/iodata/default.nix#L45
Licenses: LGPL-3.0-only
Latest release: 1.0.0a4 (published 6 months ago)
Last Synced: 2026-07-31T20:01:28.124Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 0.489%
- Forks count: 0.944%
- Stargazers count: 1.012%
Maintainers (1)
- sheepforce

nixpkgs-24.11: python312Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-24.11/pkgs/development/python-modules/iodata/default.nix#L45
Licenses: LGPL-3.0-only
Latest release: 1.0.0a4 (published 6 months ago)
Last Synced: 2026-07-31T20:01:27.864Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 0.489%
- Forks count: 0.944%
- Stargazers count: 1.012%
Maintainers (1)
- sheepforce

proxy.golang.org: github.com/theochem/iodata

Homepage:
Documentation: https://pkg.go.dev/github.com/theochem/iodata#section-documentation
Licenses: lgpl-3.0
Latest release: v1.0.1 (published 7 months ago)
Last Synced: 2026-08-12T05:05:30.366Z (1 day ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent packages count: 0.976%
- Average: 1.008%
- Dependent repos count: 1.04%

pypi.org: iodata

Homepage: https://github.com/theochem/iodata
Documentation: https://iodata.readthedocs.io/
Licenses: GNU General Public License v3 or later (GPLv3+)
Latest release: 0.1.3 (published almost 9 years ago)
Last Synced: 2026-08-12T05:05:34.191Z (1 day ago)
Versions: 4
Dependent Packages: 0
Dependent Repositories: 1
Downloads: 42 Last month
Rankings:
- Forks count: 6.164%
- Stargazers count: 6.827%
- Dependent packages count: 10.119%
- Average: 14.568%
- Dependent repos count: 21.545%
- Downloads: 28.185%
Maintainers (2)
- theochem
- tovrstra

pypi.org: qc-iodata

Python Input and Output Library for Quantum Chemistry

Homepage:
Documentation: https://iodata.readthedocs.io/en/latest/
Licenses: GPL-3.0-or-later
Latest release: 1.0.1 (published 6 months ago)
Last Synced: 2026-08-12T05:05:33.366Z (1 day ago)
Versions: 9
Dependent Packages: 2
Dependent Repositories: 0
Downloads: 2,616 Last month
Rankings:
- Dependent packages count: 4.787%
- Forks count: 6.164%
- Stargazers count: 6.827%
- Downloads: 17.668%
- Average: 20.51%
- Dependent repos count: 67.104%
Maintainers (3)

nixpkgs-23.05: python310Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-23.05/pkgs/development/python-modules/iodata/default.nix#L23
Licenses: LGPL-3.0-only
Latest release: 0.1.7 (published 7 months ago)
Last Synced: 2026-07-31T20:01:27.905Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-23.11: python310Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-23.11/pkgs/development/python-modules/iodata/default.nix#L23
Licenses: LGPL-3.0-only
Latest release: 0.1.7 (published 6 months ago)
Last Synced: 2026-07-31T20:01:27.917Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-unstable: python313Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-unstable/pkgs/development/python-modules/iodata/default.nix#L45
Licenses: LGPL-3.0-only
Latest release: 1.0.0a4 (published 7 months ago)
Last Synced: 2026-07-31T20:01:27.968Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-23.05: python311Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-23.05/pkgs/development/python-modules/iodata/default.nix#L23
Licenses: LGPL-3.0-only
Latest release: 0.1.7 (published 7 months ago)
Last Synced: 2026-07-31T20:01:27.865Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-unstable: python314Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-unstable/pkgs/development/python-modules/iodata/default.nix#L45
Licenses: LGPL-3.0-only
Latest release: 1.0.0a4 (published 7 months ago)
Last Synced: 2026-07-31T20:01:27.963Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-23.11: python311Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-23.11/pkgs/development/python-modules/iodata/default.nix#L23
Licenses: LGPL-3.0-only
Latest release: 0.1.7 (published 6 months ago)
Last Synced: 2026-07-31T20:01:27.738Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-24.05: python311Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-24.05/pkgs/development/python-modules/iodata/default.nix#L38
Licenses: LGPL-3.0-only
Latest release: 1.0.0a2 (published 6 months ago)
Last Synced: 2026-07-31T20:01:27.929Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

nixpkgs-24.05: python312Packages.iodata

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

Homepage: https://github.com/theochem/iodata
Documentation: https://github.com/NixOS/nixpkgs/blob/nixos-24.05/pkgs/development/python-modules/iodata/default.nix#L38
Licenses: LGPL-3.0-only
Latest release: 1.0.0a2 (published 6 months ago)
Last Synced: 2026-07-31T20:01:28.128Z (12 days ago)
Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
Maintainers (1)
- sheepforce

Dependencies

setup.py pypi

attrs >=20.1.0
importlib_resources *
numpy >=1.0
scipy *

doc/requirements.txt pypi

sphinx_autodoc_typehints *

environment.yml pypi

sphinx-autodoc-typehints *
sphinxcontrib-napoleon *

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Summary

json-schema: https://github.com/theochem/iodata

Repository metadata:

Owner metadata:

GitHub Events

Total

Last Year

Committers metadata

Issue and Pull Request metadata

Top Issue Authors

Top Pull Request Authors

Top Issue Labels

Top Pull Request Labels

Package metadata

nixpkgs-24.11: python311Packages.iodata

nixpkgs-24.11: python312Packages.iodata

proxy.golang.org: github.com/theochem/iodata

pypi.org: iodata

pypi.org: qc-iodata

nixpkgs-23.05: python310Packages.iodata

nixpkgs-23.11: python310Packages.iodata

nixpkgs-unstable: python313Packages.iodata

nixpkgs-23.05: python311Packages.iodata

nixpkgs-unstable: python314Packages.iodata

nixpkgs-23.11: python311Packages.iodata

nixpkgs-24.05: python311Packages.iodata

nixpkgs-24.05: python312Packages.iodata

Dependencies