clease

library1.2.0pypypi✓ verified 85d ago

CLEASE (CLuster Expansion in Atomistic Simulation Environment) is a Python package for constructing and handling cluster expansion Hamiltonians for materials simulations, often used in conjunction with ASE. It is currently at version 1.2.0 and receives updates periodically, with the last major release in April 2024.

data ai-ml

pip install clease

package ↗homepage ↗docs ↗

INSTALL

IMPORT

SIG · CLEASE

clease

datapythonv1.2.0

Install

17.7s avg

Import

—

Disk

426MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v1.2.0 · 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 3.10–3.910 runs

build_error

glibc

py 3.10–3.910 runs

installs and imports cleanly · install 17.7s · import 0.000s · 408MB

426MB installed

● package 426MB

Code

Verified usage

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

ClusterCoverageChecker

✓ from clease import ClusterCoverageChecker

✗ from clease import CEBulk

ConvexHull

✓ from clease import ConvexHull

✗ from clease import CEBulk

StructureMapper

✓ from clease import StructureMapper

✗ from clease import CEBulk

Initializes a basic Cluster Expansion Bulk (CEBulk) object using an ASE primitive cell, defines concentrations, and sets up the cluster expansion parameters.

from ase.build import bulk from clease import CEBulk, Concentration, Settings # 1. Define primitive cell using ASE prim = bulk("Cu", "fcc", a=3.61) # 2. Define concentration for a binary system (e.g., Cu-Au) conc = Concentration(basis_elements=[["Cu", "Au"]]) # 3. Define settings for the cluster expansion settings = Settings( primitive_structure=prim, supercell=[2, 2, 2], # Supercell dimensions for mapping concentrations=[conc], max_cluster_dia=[3.0, 4.0, 5.0] # Max diameter for 2-body, 3-body, 4-body clusters ) # 4. Initialize the Cluster Expansion Bulk object ce_bulk = CEBulk(settings, verbose=False) print(f"CEBulk object initialized for {ce_bulk.name}") # Further steps involve fitting and predicting properties.

clease --version

Debug

Known issues

breakingThe main classes `CEConfig` and `CESlab` were renamed to `CEBulk` and `CEPrism` respectively.

fix

Update your imports and class instantiations: `CEConfig(...)` becomes `CEBulk(...)` and `CESlab(...)` becomes `CEPrism(...)`.

affects: >=1.1.0

breakingThe `clease.sqs` module, which provided functionality for generating Special Quasirandom Structures, has been removed.

fix

For SQS generation, migrate to the dedicated `sqsgenerator` library, which CLEASE now recommends as an external dependency.

affects: >=1.2.0

gotchaThe `max_cluster_dia` parameter in `clease.Settings` expects a list of floats (one for each cluster order), not a single float.

fix

Pass `max_cluster_dia` as a list, e.g., `max_cluster_dia=[3.0, 4.0, 5.0]` for 2-body, 3-body, and 4-body clusters respectively.

affects: All versions

Upgrade

Version history

1.2.0latest on PyPI · released Dec 22, 2025

Audit

Dependencies

numpyrequiredNumerical operations and array handling.

scipyrequiredScientific computing routines.

pandasrequiredData structures and analysis.

h5pyrequiredReading and writing HDF5 files for cluster expansion data.

dillrequiredSerialization of Python objects.

aseoptionalAtomistic Simulation Environment, commonly used for defining structures and interacting with CLEASE.

Agent activity

18 hits · last 30 days

node

OpenAI (training)

Resources

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

homepagehttps://gitlab.com/computationalmaterials/clease/ ↗

docshttps://clease.readthedocs.io/ ↗