lightshow 1.2.4

Description:

lightshow 1.2.4

Lightshow is a Python library for easily generating computational
spectroscopy input files. If you use our code, please consider citing our manuscript in the Journal of Open Source Software and our multi-code benchmark paper, which provides the methods and default parameters used in Lightshow.
Often, it can be daunting 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,
extensively 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.
Tutorials
We offer a few tutorials to get you started (with more on the way!)



#
Tutorial
Description
Notebook




1
Basic usage
Pull structure data from Materials Project, write input files for all codes



2
Spectral broadening
Utilities for broadening spectra




Installation
To install Lightshow, simply use pip
pip install lightshow

Make sure you've set your Materials Project v2 API key as well! You can find some documentation on how to query data here and how to set up your new API key here.
export MP_API_KEY="your_Materials_Project_v2_API_key"

(or preferably, add MP_API_KEY to your bash profile).
More details can be found at our documentation.
Development installation
For developers: after cloning Lightshow locally, install pre-commit via
pip install pre-commit
pre-commit
pre-commit install

and check that the tests (below) work correctly.
Running tests
For developers: tests can be run via pytest. After cloning, simply use
pytest lightshow/_tests

or with coverage
pytest -v --cov --cov-report xml lightshow/_tests

Contributing
We welcome any and all contributions by the community, including pull requests, bug reports, etc.
Please see our contributing document for more details!
Adding new spectroscopy codes
Adding new spectroscopy codes requires one to inherit the _BaseParameters class from lightshow.parameters._base.
The new Parameters(_BaseParameters) object should have a write() method, which must take a target directory as an
argument, as well as any other keyword arguments require to write the input file (most notably, the Pymatgen structure,
either a unit or super cell). The name property must also be defined (corresponding to the name of the calculation,
e.g. "VASP"). Take a look at the examples in the lightshow.parameters module for more details!
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. This work received partial funding by the German Research Foundation
(DFG) through the CRC 1404 (FONDA), Projektnummer 414984028, and the NFDI consortium FAIRmat – project 460197019.
C.V. acknowledges support by the Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division,
through the Midwest Integrated Center for Computational Materials (MICCoM).
The Software resulted from work developed under a U.S. Government
Contract No. DE-SC0012704 and are subject to the following terms: the
U.S. Government is granted for itself and others acting on its behalf a
paid-up, nonexclusive, irrevocable worldwide license in this computer
software and data to reproduce, prepare derivative works, and perform
publicly and display publicly.
THE SOFTWARE IS SUPPLIED "AS IS" WITHOUT WARRANTY OF ANY KIND. THE
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