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
IOData is distributed under GPL License version 3 (GPLv3).
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/
- Cython
- gcc/clang
To install IOData using a conda environment:
- Install miniconda: https://conda.io/miniconda.html
- OR anaconda: https://www.anaconda.com/download
$ conda create -n iodata_env
$ source activate iodata_env
(iodata_env) $ conda install -c theochem iodataSee https://iodata.readthedocs.io/en/latest/install.html for full details.