cclib

IMPORTANT for upcoming 2.0 release We are preparing for the 2.0 release now that 1.9 is done. Although most of the new features are on the unstable main branch, we will now be making some breaking changes to the default master branch. See https://github.com/cclib/cclib/issues/1395 for more information.

If you choose to follow main, we reserve the right to rewrite history until the final v2.0 tag is created, after which main will replace master as the default branch.
We do not expect to make any further tagged or versioned releases on the master branch.
This message will disappear when the final release of 2.0, after any alphas/release candidates/etc. is made.

cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way.

For more information, go to https://cclib.github.io. There is a mailing list for questions at https://groups.google.com/g/cclib.

Citing cclib

If you use cclib, please cite the following article:

@article{10.1063/5.0216778,
    author = {Berquist, Eric and Dumi, Amanda and Upadhyay, Shiv and Abarbanel, Omri D. and Cho, Minsik and Gaur, Sagar and Cano Gil, Victor Hugo and Hutchison, Geoffrey R. and Lee, Oliver S. and Rosen, Andrew S. and Schamnad, Sanjeed and Schneider, Felipe S. S. and Steinmann, Casper and Stolyarchuk, Maxim and Vandezande, Jonathon E. and Zak, Weronika and Langner, Karol M.},
    title = {cclib 2.0: An updated architecture for interoperable computational chemistry},
    journal = {The Journal of Chemical Physics},
    volume = {161},
    number = {4},
    pages = {042501},
    year = {2024},
    month = {07},
    issn = {0021-9606},
    doi = {10.1063/5.0216778},
    url = {https://doi.org/10.1063/5.0216778},
}

For the original paper on cclib (before version 2.0), please refer to the following article:

@article{https://doi.org/10.1002/jcc.20823,
    author = {O'boyle, Noel M. and Tenderholt, Adam L. and Langner, Karol M.},
    title = {cclib: A library for package-independent computational chemistry algorithms},
    journal = {Journal of Computational Chemistry},
    volume = {29},
    number = {5},
    pages = {839-845},
    keywords = {computational chemistry, algorithms, Python},
    doi = {https://doi.org/10.1002/jcc.20823},
    url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20823},
    year = {2008}
}

Metadata

Release files for cclib 1.9rc1

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for cclib 1.9rc1
File	Size	Uploaded
cclib-1.9rc1.tar.gz	355.6 kB	Sep 20, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for cclib 1.9rc1
File	Interpreter	ABI	Platform	Reset
cclib-1.9rc1-py3-none-any.whl 398.4 kB Sep 20, 2026	Python 3	none	any	Details

Total release size: 754.0 kB

Release files / cclib-1.9rc1.tar.gz

Download URL	cclib-1.9rc1.tar.gz
Size	355.6 kB
Tags	Source
SHA-256 checksum How to use checksums	`949646977c0d4f07a01dbea21681c03e24129bdc6c3cd840a844339709a2d098`
BLAKE2b-256 checksum How to use checksums	`c162fe668690fae449fe8be0bc75abd8afe4391e44746886ea4faa0f04e57b54`
Upload date	Sep 20, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Release files / cclib-1.9rc1-py3-none-any.whl

Download URL	cclib-1.9rc1-py3-none-any.whl
Size	398.4 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`e9d93674e90c6fc2b72546970b6914add188eac0bd470813dc04a79ba65796d1`
BLAKE2b-256 checksum How to use checksums	`7186d0b2959f71b6ffe9384116138ccb2b8549fca0b12c6f4a6d05b08be15fa9`
Upload date	Sep 20, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`