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pymatgen-analysis-alloys

library0.0.9pypypiunverified

pymatgen-analysis-alloys is an add-on library for Pymatgen, providing classes and tools specifically designed for describing alloy (disordered) systems. It extends Pymatgen's core functionalities to handle compositions and structures where atomic sites may be occupied by multiple species with certain probabilities. The current version is 0.0.8, and releases are generally tied to new features or compatibility updates within the broader Pymatgen ecosystem.

data ai-ml

pip install pymatgen-analysis-alloys

package ↗

INSTALL

IMPORT

SIG · PYMATGEN-ANALYSIS-

pymatgen-analysis-alloys

datapythonv0.0.9

Install

28.5s avg

Import

—

Disk

618MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v0.0.9 · 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 28.5s · import 0.000s · 580MB

618MB installed

● package 618MB

Code

Verified usage

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

DisorderedComposition

✓ from pymatgen.analysis.alloys import DisorderedComposition

✗ from pymatgen.analysis.alloys.composition import DisorderedComposition

This example demonstrates how to create a `DisorderedComposition` object for an alloy system and access its basic properties. It also shows the distinction between a `DisorderedComposition` and a standard Pymatgen `Composition`.

from pymatgen_analysis_alloys.composition import DisorderedComposition from pymatgen.core.composition import Composition # Create a simple disordered composition, e.g., Cu_0.5 Ni_0.5 disordered_comp = DisorderedComposition({"Cu": 0.5, "Ni": 0.5}) print(f"Disordered composition: {disordered_comp}") print(f"Formula: {disordered_comp.reduced_formula}") # Compare with a standard pymatgen Composition standard_comp = Composition({"Cu": 0.5, "Ni": 0.5}) print(f"Standard composition: {standard_comp}") # Accessing properties print(f"Atomic fractions: {disordered_comp.as_dict()}")

Debug

Known issues

gotchaCompatibility with `pymatgen` versions is crucial. This library requires `pymatgen>=2022.0.8`. Using an older `pymatgen` version may lead to `ImportError`s, `TypeError`s, or unexpected behavior.

fix

Ensure your `pymatgen` installation meets the minimum version requirement: `pip install --upgrade pymatgen`.

affects: <0.0.8

gotchaObjects from `pymatgen-analysis-alloys` (e.g., `DisorderedComposition`, `DisorderedStructure`) are specialized extensions of `pymatgen`'s core objects. While they often inherit similar methods, they may not be fully compatible with all functions expecting a pure `pymatgen.Composition` or `pymatgen.Structure` without explicit handling.

fix

Always refer to the specific documentation or source code for `pymatgen-analysis-alloys` objects when integrating them into workflows, especially if passing them to other Pymatgen-based tools.

affects: All

gotchaThe library primarily focuses on the *description* and representation of disordered systems. While it provides useful data structures, it does not inherently offer advanced simulation or analysis capabilities (e.g., Monte Carlo, DFT calculations) beyond what Pymatgen itself provides, without further integration with other tools.

fix

Understand the scope of `pymatgen-analysis-alloys` as a foundational descriptive tool for disordered materials, and plan to integrate it with other computational packages for advanced simulations.

affects: All

Upgrade

Version history

0.0.9latest on PyPI · released Apr 24, 2026

Audit

Dependencies

pymatgenrequiredCore dependency for materials science data structures; requires >=2022.0.8

Agent activity

28 hits · last 30 days

node

OpenAI (training)

Resources

packagehttps://pypi.org/project/pymatgen-analysis-alloys/ ↗