A one-stop-shop for writing computational spectroscopy input files
Project description
Lightshow is a Python library for easily generating computational spectroscopy input files.
Often, it can be a daunting task to create comprehensive, well documented databases of materials structures and their x-ray absorption spectra. Lightshow solves this problem, allowing new users to choose sensible defaults for their calculations, while simultaneously exposing all functionality for experts.
Lightshow aims to provide a “one-stop-shop” for input file generation, and currently supports the following codes:
FEFF
VASP
OCEAN
EXCITING
Xspectra
with more on the way! The software is intended to be user-friendly, completely documented and tested, and extendable for those users who wish to add additional spectroscopy functionalities. There are also a few comprehensive tutorials to help you get started.
Installation
Users
To simply use the software, install it as you would any Python package: pip install lightshow. COMING SOON!
Developers
If you wish to help us improve Lightshow, you should fork a copy of our repository, clone to your local machine, and then proceed with setting up the following:
Create and activate a fresh virtual environment, e.g.
conda create -n py3.9 python=3.9 && conda activate py3.9
It is highly recommended that you also install the pre-commit hooks. This will help you avoid failing the black and flake8 tests that are required as part of our CI testing suite.
pre-commit install
Install the development requirements. We use the helper script build.sh to parse the pyproject.toml file and only install the specified packages needed for development (note this does not actually install Lightshow).
bash build.sh install-dev-requirements
Funding acknowledgement
This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office Basic Energy Sciences, under Award Number FWP PS-030. This research used resources of the Center for Functional Nanomaterials (CFN), which is a U.S. Department of Energy Office of Science User Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704.
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