$ conda install -c conda-forge mbuild
Alternatively you can add all the required channels to your
after which you can simply install without specifying the channels:
$ conda config --add channels conda-forge $ conda install mbuild
The order in which channels are added matters:
conda-forge should be the highest priority as a result of being added last. In your
.condarc file, it should be listed first.
packmol binaries are unavailable for windows from
conda-forge channel, to use mbuild with conda in a Windows system requires the
omnia channel. Use the following command to use
mbuild with conda in a Windows system:
$ conda install -c conda-forge -c omnia mbuild
Install an editable version from source
To make your life easier, we recommend that you use a pre-packaged Python distribution like Miniconda in order to get all of the dependencies:
$ git clone https://github.com/mosdef-hub/mbuild $ cd mbuild $ conda env create -f environment-dev.yml $ conda activate mbuild-dev $ pip install -e .
The above installation is for OSX and Unix. If you are using Windows, use environment-win.yml instead of environment-dev.yml
We use pre-commit to automatically handle our code formatting and this package is included in the dev environment.
mbuild-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, 3.7 and 3.8 are officially supported, including testing during development and packaging. Support for Python 2.7 has been dropped as of August 6, 2019. Other Python versions, such as 3.9 and 3.5 and older, may successfully build and function but no guarantee is made.
Testing your installation
mBuild uses py.test for unit testing. To run them simply run the following while in the base directory:
$ conda install pytest $ py.test -v
Building the documentation
mBuild uses sphinx to build its documentation. To build the docs locally, run the following while in the
$ pip install -r requirements.txt $ make html