Installation

Python 3 (>=3.6) must be installed before you can install IOData. In addition, IOData has the following dependencies:

You only need to install these dependencies manually when installing IOData from source. We recommend installing IOData as a Conda or PyPI package instead, which will automatically install the dependencies (other than Python itself). Package details can be found here:

To install IOData using the conda package management system, install miniconda or anaconda first, and then:

# Activate your main conda environment if it is not loaded in your .bashrc.
# E.g. run the following if you have miniconda installed in e.g. ~/miniconda3
source ~/miniconda3/bin/activate

# Create a horton3 conda environment. (optional, recommended)
conda create -n horton3
source activate horton3

# Install the stable release.
conda install -c theochem iodata

# For developers:
# (Only do this if you understand the implications.)
# Install the testing release. (beta)
conda install -c theochem/label/test iodata
# Install the development release. (alpha)
conda install -c theochem/label/dev iodata

There are two common methods to install IOData with pip:

  1. You can work in a virtual environment:

    # Create a virtual environment in ~/horton3
# Feel free to change the path.
python3 -m venv ~/horton3

# Activate the virtual environemnt.
source ~/horton3/bin/activate

# Install the stable release in the venv horton3.
pip3 install qc-iodata
# alternative: python3 -m pip install qc-iodata

# For developers, install a pre-release (alpha or beta).
# (Only do this if you understand the implications.)
pip3 install --pre qc-iodata
# alternative: python3 -m pip install --pre qc-iodata

  2. You can install into your ${HOME} directory, without creating a virtual environment.

    # Install the stable release in your home directory.
pip3 install qc-iodata --user
# alternative: python3 -m pip install qc-iodata --user

# For developers, install a pre-release (alpha or beta).
# (Only do this if you understand the implications.)
pip3 install --pre qc-iodata --user
# alternative: python3 -m pip install --pre qc-iodata --user

    This is by far the simplest method, ideal to get started, but you have only one home directory. If the installation breaks due to some experimentation, it is harder to make a clean start in comparison to the other options.

In case the pip3 executable is not found, pip may be installed in a directory which is not included in your ${PATH} variable. This seems to be a common issue on macOS. A simple workaround is to replace pip3 by python3 -m pip.

In case Python and your operating system are up to date, you may also use pip instead of pip3 or python instead of python3. The 3 is only used to avoid potential confusion with Python 2. Note that the 3 is only present in names of executables, not names of Python modules.

Testing

The tests are automatically run when we build packages with conda, but you may try them again on your own machine after installation.

With Conda:

# Install pytest in your conda env.
conda install pytest pytest-xdist
# Then run the tests.
pytest --pyargs iodata -n auto

With Pip:

# Install pytest in your conda env ...
pip install pytest pytest-xdist
# .. and refresh the virtual environment.
# This is a venv quirk. Without it, pytest may not find IOData.
deactivate && source ~/horton3/activate

# Alternatively, install pytest in your home directory.
pip install pytest pytest-xdist --user

# Finally, run the tests.
pytest --pyargs iodata -n auto