The LITESOPH project is aimed at developing a comprehensive toolkit to launch, monitor, manage and analyse large-scale simulations of photo-induced phenomena in a high-performance computing (HPC) environment. It is designed to serve the needs of computational researchers interested in solar energy conversion applications (photovoltaics, water-splitting catalysts, solar fuels, etc.), opto-electronic materials, photochemistry and photobiology. The toolkit consists of several Python-based layers driven by popular and open-source TDDFT codes like OCTOPUS, GPAW and NWChem.
The project is currently funded by MeitY through the National Supercomputing Mission's "Applications for Materials and Computational Chemistry" initiative.
1. Ground-state DFT calculations in FD, as well as numerical atomic orbital and gaussian bases.
2. Propagation TDDFT based spectrum calculator. 3. Kohn-Sham decomposition tools. 4. Laser design tools 5. Laser-driven simulation engines
You can get the source from a zip-file or from Git:
Zip-file: You can get the source as a zip-file for the latest stable release (litesoph-main.zip)
Git clone: Alternatively, you can get the source for the latest stable release from github
$ git clone -b main https://github.com/aitgcodes/litesoph.git
Install it using the following command
$ pip install <path-to-litesoph>