Metadata-Version: 2.1
Name: galore
Version: 0.9.2
Summary: Broadening and weighting for simulated spectra
Home-page: https://github.com/SMTG-UCL/galore
Author: Scanlon Materials Theory Group
Author-email: d.scanlon@ucl.ac.uk
License: GPL v3
Keywords: spectroscopy spectra chemistry physics raman xps haxpes pes photoelectron dos pdos gaussian lorentzian broadening
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.8, <4
License-File: LICENSE
Requires-Dist: numpy>=1.17
Requires-Dist: scipy
Requires-Dist: matplotlib; python_version >= "3.8"
Provides-Extra: docs
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Requires-Dist: sphinx-argparse; extra == "docs"
Requires-Dist: sphinxcontrib-bibtex; extra == "docs"
Provides-Extra: vasp
Requires-Dist: pymatgen; extra == "vasp"


    Apply Gaussian and Lorentzian broadening to data from ab initio
    calculations. The two main intended applications are

    1. Broadening of electronic density-of-states to simulate photoemission
       spectroscopy (PES) data. Orbital contributions may also be weighted to
       account for the frequency-dependent photoionisation cross-section.

    2. Application of Lorentzian instrumental broadening to simulated
       Raman spectra from DFPT calculations.
    
