Prerequisites

Quick Installation

MMElemental will be available from PyPi i.e. you can easily install it with pip.

pip install mmelemental

Dev Installation

For developers who would like to install MMElemental from source:

pip install git+https://github.com/MolSSI/mmelemental

Requirements

The core and optional basic requirements in MMElemental are:

• pydantic (required)

• cmselemental (required)

• qcelemental (optional)

• pytest (optional)

• mm_data (optional)

Because of the modular design in MMElemental, the number of optional requirements can be infinite. For instance, parsing a specific file format such as mmCIF or PDB requires having mmic_translator installed (and a tactic component thereof that can parse mmCIF or PDB files). MMElemental informs the user in runtime whenever a particular package is needed for a requested task.