Installation

Installing with conda

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 dependencies with conda

Dependencies of GMSO are listed in the file requirements.txt. They can be installed in one line:

$ conda install -c omnia -c mosdef -c conda-forge --file requirements.txt

Alternatively you can add all the required channels to your .condarc file and then install dependencies.

$ conda config --add channels omnia
$ conda config --add channels mosdef
$ conda config --add channels conda-forge
$ conda install --file requirements.txt

Note

These commands will likely change a configuration file on your computer and may affect installation of other packages in other projects you are working on. However, the channel priority recommended is fairly common (in particular, conda-forge having the highest priority) and should work well for most installations.

Installing dependencies with pip

$ pip install -r requirements.txt

Note

Compared to conda installation, this is less tested. Some upstream dependencies may not be available on PyPI but can be installed via source or conda.

Install an editable version from source

Once all dependencies are installed, the GMSO itself can be installed. It is currently only available through its source code. It will be available through pip and conda in the future.

$ git clone https://github.com/mosdef-hub/gmso.git
$ cd gmso
$ 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

GMSO uses py.test to execute its unit tests. To run them, first install some extra depdencies:

$ conda install --file requirements-test.txt

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

$ py.test -v