install.rst

Installation

For most users we recommend a conda installation:

conda install -c conda-forge -c omnia foyer

If you wish to install from source, you can use the following commands:

git clone https://github.com/mosdef-hub/foyer.git
cd foyer
conda env create -f environment.yml
conda activate foyer
pip install .

If you are using windows, you should use environment-win.yml rather than environment.yml.

If you plan on contributing to the development of foyer, we recommend you create an editable installation with all the required dependencies:

git clone https://github.com/mosdef-hub/foyer.git
cd foyer
conda env create -f environment-dev.yml
conda activate foyer-dev
pip install -e .

Install pre-commit

We use [pre-commit](https://pre-commit.com/) to automatically handle our code formatting and this package is included in the dev environment. With the foyer-dev conda environment active, pre-commit can be installed locally as a git hook by running:

$ pre-commit install

And (optional) all files can be checked by running:

$ pre-commit run --all-files

Supported Python Versions

Python 3.6 and 3.7 are officially supported, including testing during development and packaging. Other Python versions, such as 3.8 and 3.5 and older, may successfully build and function but no guarantee is made.

Testing your installation

foyer uses py.test for unit testing. To run them simply type run the following while in the base directory:

$ conda install pytest
$ py.test -v

Building the documentation

foyer uses sphinx to build its documentation. To build the docs locally, run the following while in the docs directory:

$ conda env create -f docs-env.yml
$ conda activate foyer-docs
$ make html