lightshow 0.0.14

A one-stop-shop for writing computational spectroscopy input files

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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

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

We use helper scripts to parse the pyproject.toml file and install only specific packages required for certain parts of development. For development, we recommend installing all dependencies:

bash scripts/install.sh       # Install Lightshow's core dependencies
bash scripts/install.sh test  # Install the test requirements only
bash scripts/install.sh doc   # Install requirements for building the docs

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.

Disclaimer

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 UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, AND THEIR EMPLOYEES: (1) DISCLAIM ANY WARRANTIES, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO ANY IMPLIED WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE OR NON-INFRINGEMENT, (2) DO NOT ASSUME ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF THE SOFTWARE, (3) DO NOT REPRESENT THAT USE OF THE SOFTWARE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS, (4) DO NOT WARRANT THAT THE SOFTWARE WILL FUNCTION UNINTERRUPTED, THAT IT IS ERROR-FREE OR THAT ANY ERRORS WILL BE CORRECTED.

IN NO EVENT SHALL THE UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, OR THEIR EMPLOYEES BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, CONSEQUENTIAL, SPECIAL OR PUNITIVE DAMAGES OF ANY KIND OR NATURE RESULTING FROM EXERCISE OF THIS LICENSE AGREEMENT OR THE USE OF THE SOFTWARE.