seekpath

library2.2.1pypypiunverified

Seekpath is a Python module designed to obtain and visualize k-vector coefficients and automatically generate high-symmetry band paths in the Brillouin zone of crystal structures. It integrates with spglib for symmetry analysis and is widely used in materials science for electronic structure calculations. The current version is 2.2.1, with minor releases typically occurring every few months to address bug fixes and improve compatibility.

ai-ml data

pip install seekpath

github ↗package ↗homepage ↗

INSTALL

IMPORT

SIG · SEEKPATH

seekpath

ai-mlpythonv2.2.1

Install

3.9s avg

Import

—

Disk

94MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v2.2.1 · 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 3.10–3.920 runs

build_error

glibc

py 3.10–3.920 runs

installs and imports cleanly · install 3.9s · import 0.000s · 93MB

94MB installed

● package 94MB

Code

Verified usage

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

get_path

✓ from seekpath import get_path

✗ from seekpath import get_path

This example demonstrates how to define a simple crystal structure (Silicon) and use `seekpath.get_path` to obtain the high-symmetry k-point path and coordinates in the Brillouin zone. The output `path_data` dictionary contains essential information for band structure calculations.

import numpy as np from seekpath import get_path # Define a crystal structure (e.g., Silicon) # lattice: Bravais lattice vectors in Angstrom lattice = np.array([ [0.0, 2.715, 2.715], [2.715, 0.0, 2.715], [2.715, 2.715, 0.0], ]) # positions: fractional coordinates of atoms in the unit cell positions = np.array([ [0.0, 0.0, 0.0], [0.25, 0.25, 0.25], ]) # numbers: atomic numbers numbers = [14, 14] # Silicon # Get the recommended path and high-symmetry k-points path_data = get_path(lattice, positions, numbers) print(f"Points in reciprocal space: {path_data['point_coords'].keys()}") print(f"Path segments: {path_data['path']}") # Example: Accessing coordinates of a specific high-symmetry point print(f"Gamma point coordinates: {path_data['point_coords'].get('GAMMA')}")

Debug

Known issues

gotchaOlder versions of `seekpath` (prior to 2.2.0) may emit `DeprecationWarning`s or encounter issues when used with `spglib` versions 2.5.0 or later due to internal API changes in `spglib`.

fix

Upgrade `seekpath` to version 2.2.0 or newer: `pip install --upgrade seekpath`.

affects: < 2.2.0

gotchaVersions of `seekpath` prior to 2.2.1 might emit `UserWarning`s related to the internal `get_BZ()` function when processing certain crystal structures, indicating sub-optimal Brillouin zone sampling.

fix

Upgrade `seekpath` to version 2.2.1 or newer to resolve these warnings: `pip install --upgrade seekpath`.

affects: < 2.2.1

gotcha`seekpath` expects crystal structure data in a specific format: `(lattice, positions, numbers)`. `lattice` must be a 3x3 array of lattice vectors, `positions` an Nx3 array of fractional coordinates, and `numbers` a list/array of atomic numbers. Incorrect shapes, types (e.g., Python lists instead of NumPy arrays), or non-numeric values can lead to cryptic errors.

fix

Ensure `lattice` and `positions` are `numpy.ndarray` with correct 3D shapes and `numbers` is a list or array of integers. Validate your input data before passing it to `get_path`.

affects: All

Upgrade

Version history

2.2.1latest on PyPI · released Jan 31, 2026

Audit

Dependencies

numpyrequiredNumerical operations and array handling for crystal structures and k-points.

spglibrequiredCore dependency for crystal symmetry detection and Brillouin zone calculations.

Agent activity

38 hits · last 30 days

node

OpenAI (training)

Resources

githubhttps://github.com/materialscloud-org/seekpath ↗

packagehttps://pypi.org/project/seekpath/ ↗

homepagehttps://seekpath.org ↗