Installation

Before installing MISPR, you need to follow the steps below in order:

  1. (Optional) Create a Virtual python environment

  2. Make sure you have access to the Computational chemistry software needed to run the DFT and MD simulations

  3. Install Materials Project base libraries

  4. Set up MongoDB database

  5. Install MISPR and MDPropTools

  6. Prepare the configuration files

  7. Run a test workflow

Note

Throughout the installation instructions, it is assumed that you are familiar with Python and with basic Linux shell commands. If not, Linux Journey and Python For Beginners are some recommended starting points.

Installing MISPR and MDPropTools

MISPR and MDPropTools can be installed either from the python package index (good for most users) or directly from their GitHub repositories (good for developers).

Installation Method 1: Using pip

To install, simply type:

pip install mispr
pip install mdproptools

Installation Method 2: Development mode

To make changes directly to the source and contribute to the development of MISPR, you can install MISPR and MDPropTools in development mode.

Note

If you had already installed MISPR via pip or conda, you should uninstall that first before starting the installation in development mode. This ensures that you will not have any conflicts resulting from two different code installations.

The steps for installing the packages in development mode are below.

  1. Activate your conda environment or virtual environment

  2. Create a codes directory in |CODES_DIR|

  3. cd to your newly created |CODES_DIR|/codes directory

  4. Clone the packages you want to install in development mode using git:

    git clone https://github.com/molmd/mdproptools.git
git clone https://github.com/molmd/mispr.git

    Now you should have mdproptools and mispr directories in your codes directory.

  5. For each of these packages, cd into their folders and run pip install -e . or use the conda equivalent. Once installed, if you make changes to the code in these packages, the changes will take effect immediately without having to reinstall the package.

Post-installation

  1. Before you go any further, confirm your package installations are correct. First start IPython by typing ipython in your terminal, then confirm that the commands import mdproptools and import mispr execute without any errors

  2. To update these codes later on, execute git pull followed by pip install -e . or the conda equivalent in the corresponding folder if you installed in development mode. If you installed via pip, you can simply execute pip install --upgrade mispr.