Installation

You can install MDMC using pip. To install MDMC in a Python virtual environment, create a virtual environment named mdmc_env by typing

python3 -m venv mdmc_env

To activate your virtual environment, type

source mdmc_env/bin/activate

in a bash console, or

mdmc_env\Scripts\activate.bat

if you are using cmd.exe on Windows.

Additonally, you will need to clone the MDMC repository:

git clone https://github.com/ISISNeutronMuon/MDMC

After activating the environment and cloning the repository, you can install MDMC:

cd MDMC
pip install .

Installation Tests

Following installation, you can run installation tests to check that MDMC has installed correctly and which additional features are available (e.g. if the required dependencies are installed for LAMMPS to be used as the MD engine). These tests can either be run from within a Python environment or at the command line.

To run the installation tests from the command line:

MDMC test

To run the installation tests from a Python environment:

from MDMC.utilities import run_installation_tests
run_installation_tests()

Either of these methods will print to screen whether the MDMC core has been correctly installed and whether the additional functionality can be used. If any of these tests fails, additional details will be given in the log file. Either of these methods will print to screen whether MDMC install components were correctly installed. If any of these tests fails, additional details will be given in the log file. Please note that all MDMC install components may not be required for your intended usage of MDMC or your operating system environment.