Core-Level Spectroscopy Simulations in Python
Project description
Crispy is a modern graphical user interface to calculate core-level spectra using the semi-empirical multiplet approaches implemented in Quanty. The interface provides a set of tools to generate input files, submit calculations, and plot the resulting spectra.
Installation
Latest Release
Using the Package Installers
The easiest way to install Crispy on Windows and macOS operating systems is to use the installers provided on the project’s downloads page.
Using pip
Pip is the package manager for Python, and before you can use it to install Crispy, you have to make sure that you have a working Python distribution. On macOS and Windows, you can install Python using the official installers. In particular, for Windows, you should install the 64-bit version of Python and make sure that you select to add Python to the system’s PATH during the installation.
python3 -m pip install crispyAfter the installation finishes, you should be able to start the program from the command line:
crispyIf you have problems running the previous command, it is probably due to not having your PATH environment variable set correctly.
export PATH=$HOME/.local/bin:$PATHDevelopment Version
Using pip
Assuming that you have a working Python distribution (version 3.7 or greater), you can easily install the development version of Crispy using pip:
python3 -m pip install https://github.com/mretegan/crispy/tarball/mainTo update the development version of Crispy, you can use the following command:
python3 -m pip install --ignore-installed https://github.com/mretegan/crispy/tarball/mainUsage
If you have used the installers, Crispy should be easy to find and launch. For the installation using pip or if you are running directly from the source folder, follow the instructions from the Installation section.
Citation
Crispy is a scientific software. If you use it for a scientific publication, please cite the following reference (change the version number if required):
@misc{retegan_crispy,
author = {Retegan, Marius},
title = {Crispy: v0.7.4},
year = {2019},
doi = {10.5281/zenodo.1008184},
url = {https://doi.org/10.5281/zenodo.1008184}
}
License
The source code of Crispy is licensed under the MIT license.
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