| Name | larixite JSON |
| Version |
2024.10.0
JSON |
| download |
| home_page | None |
| Summary | convert CIF data to inputs for XAS calculations Feff, FDMNES, etc |
| upload_time | 2024-10-29 19:23:13 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | MIT License Copyright (c) 2024 Matthew Newville, The University of Chicago, Mauro Rovezzi, University Grenoble Alpes, CNRS Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. |
| keywords |
x-ray spectroscopy
crystallography
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# 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/
Raw data
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