Installing with conda

Starting from GMSO version 0.3.0, you can use conda to install GMSO in your preferred environment. This will also install the dependencies of GMSO.

(your-env) $ conda install -c conda-forge gmso

Installing from source conda

Dependencies of GMSO are listed in the files environment.yml (lightweight environment specification containing minimal dependencies) and environment-dev.yml (comprehensive environment specification including optional and testing packages for developers). The gmso or gmso-dev conda environments can be created with

$ git clone
$ cd gmso
# for gmso conda environment
$ conda env create -f environment.yml
$ conda activate gmso

# for gmso-dev
$ conda env create -f environment-dev.yml
$ conda activate gmso

# install a non-editable version of gmso
$ pip install .

Install an editable version from source

Once all dependencies have been installed and the conda environment has been created, the GMSO itself can be installed.

$ cd gmso
$ conda activate gmso-dev # or gmso depending on your installation
$ pip install -e .

Supported Python Versions

Python 3.9-3.11 is the recommend version for users. It is the only version on which development and testing consistently takes place. Older (3.6-3.9) and newer (3.12+) versions of Python 3 are likely to work but no guarantee is made and, in addition, some dependencies may not be available for other versions. No effort is made to support Python 2 because it is considered obsolete as of early 2020.

Testing your installation

GMSO uses py.test to execute its unit tests. To run them, first install the gmso-dev environment from above as well as gmso itself

$ conda activate gmso-dev
$ pip install -e .

And then run the tests with the py.test executable:

$ py.test -v

Install pre-commit

We use [pre-commit]( to automatically handle our code formatting and this package is included in the dev environment. With the gmso-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

Building the documentation

GMSO 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 gmso-docs
$ make html