Python Input and Output Library for Quantum Chemistry.
Project description
About
IOData is a HORTON 3 module for input/output of quantum chemistry file formats. Documentation is here: https://iodata.readthedocs.io/en/latest/index.html
Dependencies
The following dependencies will be necessary for IOData to build properly,
- Python >= 3.6: http://www.python.org/
- SciPy >= 0.11.0: http://www.scipy.org/
- NumPy >= 1.9.1: http://www.numpy.org/
- pytest >= 4.2.0: https://docs.pytest.org/
Installation
To install IOData using conda package management system, install miniconda or anaconda first, and then:
$ conda create -n iodata_env $ source activate iodata_env (iodata_env) $ conda install -c theochem iodata
See https://iodata.readthedocs.io/en/latest/install.html for full details.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
| Filename, size | File type | Python version | Upload date | Hashes |
|---|---|---|---|---|
| Filename, size qc-iodata-1.0.0a1.post80.tar.gz (2.7 MB) | File type Source | Python version None | Upload date | Hashes View |
