Metadata-Version: 2.4
Name: larixite
Version: 2025.5.1
Summary: convert CIF data to inputs for XAS calculations Feff, FDMNES, etc
Author-email: Matthew Newville <newville@cars.uchicago.edu>, Mauro Rovezzi <mauro.rovezzi@esrf.fr>
License-Expression: MIT
Project-URL: Homepage,  https://github.com/xraypy/larixite
Project-URL: Documentation, https://xraypy.github.io/larixite
Project-URL: Tracker, https://github.com/xraypy/larixite/issues
Keywords: X-ray spectroscopy,Crystallography
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: xraydb
Requires-Dist: sqlalchemy>=2
Requires-Dist: pymatgen>=2025.6.14
Requires-Dist: mp-api>=0.45.8
Requires-Dist: emmet-core>=0.84.9
Provides-Extra: web
Requires-Dist: flask; extra == "web"
Provides-Extra: jupyter
Requires-Dist: jupyterlab==3.*; extra == "jupyter"
Requires-Dist: crystal-toolkit>=2025.7.31; extra == "jupyter"
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Provides-Extra: doc
Requires-Dist: sphinx; extra == "doc"
Provides-Extra: dev
Requires-Dist: build; extra == "dev"
Requires-Dist: twine; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Provides-Extra: all
Requires-Dist: larixite[dev,doc,jupyter,test,web]; extra == "all"
Dynamic: license-file

# Larixite

Crystal structures and clusters of atoms for X-ray absorption spectroscopy.

The main purpose of larixite is to provide a Python package for using
crystallographic data or calculated clusters of atoms to generate inputs for
X-ray absorption spectroscopy and other scientific disciplines that use
non-crystalline clusters of atoms.

This project includes:

1. an sqlite3 database of structures from the [American Mineralogical
   Crystal Structure Database](https://rruff.geo.arizona.edu/AMS/amcsd.php) (AMCSD)
2. Python code to convert structures from the AMCSD database, other CIF files,
   or XYZ coordinates into atomic clusters for XAS calculations with FEFF,
   FDMNES, and other XAS calculation tools.
3. A basic web application to guide those conversions. See [Larixite Web App](https://millenia.cars.aps.anl.gov/larixite).


## install

Either install from PyPI with

    > pip install larixite


Download and unpack this code and install with


    > pip install .


## Status

Larixite has been in rapid development, but is also a spin-off from code that
has been in Xraylarch for many years.  That is, while many parts of the code
are moving rapidly, much of the code is reasonably stable.


## Web App

The [Larixite Web App](https://millenia.cars.aps.anl.gov/larixite) can be run
locally for debugging or for local deployment.  To do this, install the extra
wed dependencies (essentially only Flask is needed) with

    > pip install ".[web]"


and run the script "run_local.py" with

      > python run_local.py

will launch a local web server with the app running at http://127.0.0.1:11564/
