0.3.0, you can use conda to install
GMSO in your preferred environment. This will also install the dependencies of
(your-env) $ conda install -c conda-forge gmso
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).
gmso-dev conda environments can be created with
$ git clone https://github.com/mosdef-hub/gmso.git $ 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 3.7 is the recommend version for users. It is the only version on which development and testing consistently takes place. Older (3.6) and newer (3.8+) 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
py.test to execute its unit tests. To run them, first install the
gmso-dev environment from above as well as
$ conda activate gmso-dev $ pip install -e .
And then run the tests with the
$ py.test -v
We use [pre-commit](https://pre-commit.com/) to automatically handle our code formatting and this package is included in the dev environment.
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
$ conda env create -f docs-env.yml $ conda activate gmso-docs $ make html