| Name | larixite JSON |
| Version |
2025.5.1
JSON |
| download |
| home_page | None |
| Summary | convert CIF data to inputs for XAS calculations Feff, FDMNES, etc |
| upload_time | 2025-09-05 03:24:19 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| 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
{
"_id": null,
"home_page": null,
"name": "larixite",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.9",
"maintainer_email": null,
"keywords": "X-ray spectroscopy, Crystallography",
"author": null,
"author_email": "Matthew Newville <newville@cars.uchicago.edu>, Mauro Rovezzi <mauro.rovezzi@esrf.fr>",
"download_url": "https://files.pythonhosted.org/packages/54/61/772fe247fb162a5f27425e9850961073c7d0c65070961212c55e67e56f9c/larixite-2025.5.1.tar.gz",
"platform": null,
"description": "# Larixite\n\nCrystal structures and clusters of atoms for X-ray absorption spectroscopy.\n\nThe main purpose of larixite is to provide a Python package for using\ncrystallographic data or calculated clusters of atoms to generate inputs for\nX-ray absorption spectroscopy and other scientific disciplines that use\nnon-crystalline clusters of atoms.\n\nThis project includes:\n\n1. an sqlite3 database of structures from the [American Mineralogical\n Crystal Structure Database](https://rruff.geo.arizona.edu/AMS/amcsd.php) (AMCSD)\n2. Python code to convert structures from the AMCSD database, other CIF files,\n or XYZ coordinates into atomic clusters for XAS calculations with FEFF,\n FDMNES, and other XAS calculation tools.\n3. A basic web application to guide those conversions. See [Larixite Web App](https://millenia.cars.aps.anl.gov/larixite).\n\n\n## install\n\nEither install from PyPI with\n\n > pip install larixite\n\n\nDownload and unpack this code and install with\n\n\n > pip install .\n\n\n## Status\n\nLarixite has been in rapid development, but is also a spin-off from code that\nhas been in Xraylarch for many years. That is, while many parts of the code\nare moving rapidly, much of the code is reasonably stable.\n\n\n## Web App\n\nThe [Larixite Web App](https://millenia.cars.aps.anl.gov/larixite) can be run\nlocally for debugging or for local deployment. To do this, install the extra\nwed dependencies (essentially only Flask is needed) with\n\n > pip install \".[web]\"\n\n\nand run the script \"run_local.py\" with\n\n > python run_local.py\n\nwill launch a local web server with the app running at http://127.0.0.1:11564/\n",
"bugtrack_url": null,
"license": null,
"summary": "convert CIF data to inputs for XAS calculations Feff, FDMNES, etc",
"version": "2025.5.1",
"project_urls": {
"Documentation": "https://xraypy.github.io/larixite",
"Homepage": "https://github.com/xraypy/larixite",
"Tracker": "https://github.com/xraypy/larixite/issues"
},
"split_keywords": [
"x-ray spectroscopy",
" crystallography"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "4f71c38a1e0aa04bbd35a53799b5bf0accb95a2e896f704c6d4d8d45b29c2c0a",
"md5": "3523e53df563ece7c48e7c09b52924c8",
"sha256": "29fcd7179e16624f4a6f0fe5459a4b094bb00ca012e974ab1eb1806c1c877173"
},
"downloads": -1,
"filename": "larixite-2025.5.1-py3-none-any.whl",
"has_sig": false,
"md5_digest": "3523e53df563ece7c48e7c09b52924c8",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.9",
"size": 3842313,
"upload_time": "2025-09-05T03:24:18",
"upload_time_iso_8601": "2025-09-05T03:24:18.100153Z",
"url": "https://files.pythonhosted.org/packages/4f/71/c38a1e0aa04bbd35a53799b5bf0accb95a2e896f704c6d4d8d45b29c2c0a/larixite-2025.5.1-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "5461772fe247fb162a5f27425e9850961073c7d0c65070961212c55e67e56f9c",
"md5": "569efcb98a128a63b461316d40779454",
"sha256": "69c159ed24568a65dc3968766721a36cdbc261ea124e367d67f1fb785b4cabf5"
},
"downloads": -1,
"filename": "larixite-2025.5.1.tar.gz",
"has_sig": false,
"md5_digest": "569efcb98a128a63b461316d40779454",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.9",
"size": 3829489,
"upload_time": "2025-09-05T03:24:19",
"upload_time_iso_8601": "2025-09-05T03:24:19.856191Z",
"url": "https://files.pythonhosted.org/packages/54/61/772fe247fb162a5f27425e9850961073c7d0c65070961212c55e67e56f9c/larixite-2025.5.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-09-05 03:24:19",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "xraypy",
"github_project": "larixite",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "larixite"
}
