Getting started with mofchecker =================================== Installation -------------- We recommend installing mofchecker in a clean virtual environment environment (e.g., a `conda environment `_) You can install the latest stable release from PyPi using .. code-block:: bash pip install mofchecker or the latest development version using .. code-block:: bash pip install git+https://github.com/kjappelbaum/mofchecker.git If you want to use the charge check (based on the EqEq method), you'll need to install openbabel, for example using .. code-block:: bash conda install -c conda-forge openbabel if you want to use the porosity check, you'll need to have the `network` binary of the zeo++ library in your PATH. You can install it using .. code-block:: bash conda install -c conda-forge zeopp-lsmo Running checks ---------------- To run all checks you only need the following code snippet .. code-block:: python from mofchecker import MOFChecker # starting from a pymatgen structure object checker = MOFChecker() # alternatively, starting from a file checker = MOFChecker.from_file() check_result = checker.get_mof_descriptors() :code:`check_result` will be a :code:`OrderedDict` in which the keys are the names of the checks and the values are the check results. The "ideal"/"expected" values for the checks are defined in :py:attr:`~mofchecker.check_expected_values`.