Electronic Structure Experiment

Automated virtual experiment that uses the CP2K software package to run DFT simulations of materials.

Prerequisites

General Prerequisites

• CP2K
• Chargemol
• Conda

Python Prerequisites

• jupyter
• jupyterlab
• numpy
• pandas
• pip
• python>=3.10
• ase
• gemmi
• pymatgen
• cp2k-input-tools

Currently the Electronic Structure Experiment is only supported on Linux operating systems.

Installation

1. Install CP2K, Chargemol, and Conda.
2. Clone this repository.
3. Create a Conda environment using the environment.yml file in the root directory of this repository. The environment can be created using the following command: conda env create -f environment.yml.
4. Activate the Conda environment.

Usage

Currently the Electronic Structure Experiment package can be used to perform the following tasks:

• Band gap calculation
• HOMO and LUMO orbital plots
• Partial charges calculation
• Geometry optimization
• Vibrational frequencies calculation and FTIR/Raman spectra simulation.

To a list of examples of how to use this repository, see the docs directory.