IOData
About
IOData is a HORTON 3 module for input/output of quantum chemistry file formats. Documentation is here: https://iodata.readthedocs.io/ or https://iodata.qcdevs.org/
Citation
Please use the following citation in any publication using IOData library:
"IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.", T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly, L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan, T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez, P. W. Ayers, F. Heidar‐Zadeh, J Comput. Chem. 2021, 42(6), 458--464.
Installation
In anticipation of the 1.0 release of IOData, install the latest pre-release as follows:
python -m pip install qc-iodata
Note that there may still be a few API changes between the pre-release 1.0.0a4 and the upcoming stable release 1.0.0.
See https://iodata.readthedocs.io/en/latest/install.html for full details.
Contributing
We welcome contributions of all kinds, such as new features, improvements, bug fixes, and documentation clarifications. Please read our Contributor Guide and Code of Conduct for more details.
Release files for qc-iodata 1.0.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qc_iodata-1.0.1.tar.gz | 3.3 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qc_iodata-1.0.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 6.7 MB
Release files / qc_iodata-1.0.1.tar.gz
| Download URL | qc_iodata-1.0.1.tar.gz |
|---|---|
| Size | 3.3 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Transparency logRelease files / qc_iodata-1.0.1-py3-none-any.whl
| Download URL | qc_iodata-1.0.1-py3-none-any.whl |
|---|---|
| Size | 3.4 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
1c4420396e1a1096076a04452db27caf3d97b18fe848a21772b9b439b46bb7af
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
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