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freud-analysis

library3.5.0pypypi✓ verified 85d ago

Freud is a Python library for powerful, efficient trajectory analysis in scientific Python, targeting molecular dynamics and particle-based simulations. Version 3.5.0 supports Python >=3.12, uses abi3 wheels, and is released on a regular cadence (quarterly or more).

data ai-ml

pip install freud-analysis

github ↗package ↗docs ↗

INSTALL

IMPORT

SIG · FREUD-ANALYSIS

freud-analysis

datapythonv3.5.0

Install

7.9s avg

Import

1212ms

Disk

233MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v3.4.0 · pip install

no network on importno background threads

Install × environment matrix

Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux

musl

py 3.10–3.95 runs

build_error

glibc

py 3.10–3.95 runs

installs and imports cleanly · install 7.9s · import 1.212s · 230MB

233MB installed

● package 233MB

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

freud

✓ import freud

✗ from freud import ...

Top-level package. Use freud.box, freud.density, freud.order etc.

Box

✓ from freud.box import Box

✗ import freud.box.Box

Box is a class in freud.box module.

RDF

✓ from freud.density import RDF

✗ from freud import RDF

RDF is in freud.density, not top-level.

NeighborList

✓ from freud.locality import NeighborList

✗ import freud.NeighborList

NeighborList is in freud.locality.

Create a box, random points, compute RDF and neighbor list.

import freud import numpy as np # Create a simulation box and random points box = freud.box.Box.cube(10.0) points = np.random.uniform(-5, 5, (100, 3)) # Compute radial distribution function rdf = freud.density.RDF(bins=100, r_max=5.0) rdf.compute(system=(box, points)) print(rdf.r, rdf.rdf) # Compute neighbors nlist = freud.locality.LinkCell().compute(system=(box, points), num_neighbors=6) print(nlist.nlist.id_i, nlist.nlist.id_j)

Debug

Known issues

breakingIn freud v3.0.0, the 'normalize' argument to freud.density.RDF was renamed to 'normalization_mode'.

fix

Use 'normalization_mode' instead of 'normalize'.

affects: >=3.0.0

breakingIn freud v3.0.0, freud.order.Nematic uses orientation vectors instead of quaternions. Old code using quaternions will break.

fix

Pass orientation vectors (shape (N,3)) instead of quaternions (shape (N,4)).

affects: >=3.0.0

breakingfreud v3.0.0 removed freud.order.Translational. It was already deprecated.

fix

Use freud.order.Translational? (no direct replacement, check documentation).

affects: >=3.0.0

deprecatedSupport for Python 3.8, 3.9, 3.10, 3.11 removed in freud v3.5.0 (requires >=3.12).

fix

Use Python 3.12+.

affects: >=3.5.0

gotchaNeighborList from certain compute objects may become invalid if the compute object is garbage collected (fixed in v2.13.0).

fix

Upgrade to v2.13.0+ or keep a reference to the compute object.

affects: <2.13.0

Errors

Common errors & fixes

ModuleNotFoundError: No module named 'freud'

Package name is 'freud-analysis' on PyPI, not 'freud'.

fix

pip install freud-analysis

AttributeError: module 'freud' has no attribute 'Box'

Box is in freud.box submodule, not top-level.

fix

from freud.box import Box

TypeError: RDF.compute() got an unexpected keyword argument 'normalize'

In freud v3.0.0, 'normalize' was renamed to 'normalization_mode'.

fix

Replace normalize=True with normalization_mode='default' (or other valid mode).

ValueError: Shape mismatch: quaternion array must have shape (N,4)

freud.order.Nematic in v3.0.0+ expects orientation vectors (N,3) instead of quaternions.

fix

Pass orientation vectors (e.g., directors) of shape (N,3).

Upgrade

Version history

3.5.0latest on PyPI · released Oct 8, 2025

Audit

Dependencies

numpyrequiredRequired for array operations and type conversion.

scipyoptionalUsed for spatial computations like Voronoi tesselation.

matplotliboptionalRequired for plotting methods (e.g., PMFTXY.plot).

tbboptionalIntel TBB for parallel acceleration (used if available).

gsdoptionalOptional for reading HOOMD-blue GSD trajectory files.

Agent activity

10 hits · last 30 days

node

OpenAI (training)

Resources

githubhttps://github.com/glotzerlab/freud ↗

packagehttps://pypi.org/project/freud-analysis/ ↗

docshttps://freud.readthedocs.io ↗