Overview
SPATULA (Symmetry Pattern Analysis Toolkit for Understanding Local Arrangements) is a Python package for computing the continuous symmetry ordering of the neighbors of a point in space. In general, this is to compute the local ordering of particles (molecules) in simulations or experiments over time. The package serves as an extension of freud with a new order parameter.
spatula currently supports all point groups of finite order:
All crystallographic point groups
Cyclical groups \(C_n\)
Cyclical groups with vertical reflection \(C_{nv}\)
Cyclical groups with horizontal reflection \(C_{nh}\)
Dihedral groups \(D_n\)
Dihedral groups with horizontal reflection \(D_{nh}\)
Dihedral groups with diagonal reflections \(D_{nd}\)
Polyhedral groups \(T, T_h, T_d, O, O_h, I, I_h\)
Rotoreflection groups \(S_n\)
Inversion group: \(C_i\)
Reflection group: \(C_s\)
Resources
Reference Documentation: Examples, tutorials, and package Python APIs.
Installation Guide: Instructions for installing and compiling spatula.
GitHub repository: Download the spatula source code.
Issue tracker: Report issues or request features.
Citation
When using spatula to process data for publication, please refer to the documentation instructions.
Installation
Spatula is available on PyPI and conda-forge. See the Installation Guide for more information.
Example
import freud
import spatula
system = freud.data.UnitCell.fcc().generate_system(3)
optimizer = spatula.optimize.Union.with_step_gradient_descent(
optimizer=spatula.optimize.Mesh.from_grid()
)
PGOP_Oh_Ih = spatula.PGOP(["Oh","Ih"], optimizer)
PGOP_Oh_Ih.compute(system, sigmas=None, neighbors={"r_max": 1.2, "exclude_ii": True})
print(PGOP_Oh_Ih.order)Metadata
Release files for spatula-analysis 0.2.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| spatula_analysis-0.2.0.tar.gz | 750.0 kB | Details |
Built distributions (wheels)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| spatula_analysis-0.2.0-cp312-abi3-win_amd64.whl | CPython 3.12 | abi3 | Windows x86-64 | Details |
| spatula_analysis-0.2.0-cp312-abi3-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl | CPython 3.12 | abi3 | Linux glibc 2.27+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| spatula_analysis-0.2.0-cp312-abi3-macosx_11_0_arm64.whl | CPython 3.12 | abi3 | macOS 11.0+ ARM64 | Details |
Total release size: 3.1 MB
Release files / spatula_analysis-0.2.0.tar.gz
| Download URL | spatula_analysis-0.2.0.tar.gz |
|---|---|
| Size | 750.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
d5948e45c7fceab840df024f505c82b5949c582e95e4e628e06006e0fc50c62a
|
|
BLAKE2b-256 checksum How to use checksums |
2a7e986d354712e6cdb4ede4a28bbd3a0583b3c1082b7339793edf5ee7b9bc57
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Mar 5, 2026.
Transparency logRelease files / spatula_analysis-0.2.0-cp312-abi3-win_amd64.whl
| Download URL | spatula_analysis-0.2.0-cp312-abi3-win_amd64.whl |
|---|---|
| Size | 770.3 kB |
| Tags | CPython 3.12 Windows x86-64 abi3 |
|
SHA-256 checksum How to use checksums |
7096542753691e1bfba7ea5872303cc5df9de5d6e34dd61fd7ccc00d25ff9370
|
|
BLAKE2b-256 checksum How to use checksums |
39c8191ee29e6eede426cb0664a5023ecb8ac0325a0b652afd7f2763f1127e39
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Mar 5, 2026.
Transparency logRelease files / spatula_analysis-0.2.0-cp312-abi3-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | spatula_analysis-0.2.0-cp312-abi3-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 794.7 kB |
| Tags | CPython 3.12 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 abi3 |
|
SHA-256 checksum How to use checksums |
c988c9ab65b51cae52f2b554c71688f8df2795a740ed793031ac1ea2ec9e7d11
|
|
BLAKE2b-256 checksum How to use checksums |
2440aef24d19a8dca9f015fccc1126bb51ace058830bfa9815b47cb6f6f382ad
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Mar 5, 2026.
Transparency logRelease files / spatula_analysis-0.2.0-cp312-abi3-macosx_11_0_arm64.whl
| Download URL | spatula_analysis-0.2.0-cp312-abi3-macosx_11_0_arm64.whl |
|---|---|
| Size | 759.3 kB |
| Tags | CPython 3.12 abi3 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
9161ce63f09bcb0f2bb8d73989b7941e8b5416498aa4b730dd2295cca70c73aa
|
|
BLAKE2b-256 checksum How to use checksums |
5d141af998796b162a41820b846ff0e4c7a0712493a426d5161041802eb08b8b
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Mar 5, 2026.
Transparency log
