Python Input and Output Library for Quantum Chemistry.
Reason this release was yanked:
this release was a test
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 iodataSee https://iodata.readthedocs.io/en/latest/install.html for full details.
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