phonopy
This is the phonopy module.
Decision gist · record as of 2026-08-14
Yes, if you work in computational materials science or lattice dynamics. Phonopy is actively maintained, has no known vulnerabilities, and offers a mature, well-documented workflow for phonon calculations. Medium install friction is manageable given the pre-built wheels and clear dependency chain. The BSD-3-Clause license poses no commercial restrictions. Install only if your workflow requires phonon analysis; it is not a general-purpose tool.AI-flagged interpretation of the facts on this page — verify before relying
Before you install
- Requires Python ≥3.10.
- The Rust backend (phonors) is pre-compiled in wheels; source builds require a Rust toolchain.
- Medium install friction due to 7 runtime dependencies including numpy, h5py, spglib, symfc, and phonors (a Rust backend).
License · maintenance · safety
BSD-3-Clause (permissive) — BSD-3-Clause is a permissive license allowing commercial and private use with minimal restrictions; you may use, modify, and distribute phonopy provided you retain the license notice and disclaimer.
last release 2026-07-17 (28 days) · last repo commit 2026-08-14 · 488 stars
0 known vulnerabilities (OSV.dev, 2026-08-14) · 243,389 downloads/mo, #8,799 on PyPI
Alternatives
Verify before relying
pip install phonopy
import phonopy
from phonopy import load
phonon = load('phonopy_disp.yaml')- Specific phonon calculation methods supported (e.g., finite displacement, linear response, ab initio coupling)
- Performance characteristics or benchmarks for typical crystal sizes or supercell dimensions
- Integration points with other ab initio codes (VASP, Quantum ESPRESSO, etc.) beyond what the description mentions
What it is and what it does
Phonopy is a Python package for calculating phonon properties and vibrational spectra in crystalline materials. It combines Python for orchestration and user-facing workflows with a Rust backend (phonors) for compute-intensive operations, enabling efficient calculation of phonon dispersions, density of states, thermal properties, and related quantities. The package supports multiple crystal structure file formats and integrates with visualization tools like matplotlib and h5py for data storage.
Typically used by materials scientists and computational physicists to predict lattice dynamics from first-principles calculations or empirical potentials. It handles the full pipeline from structure input through phonon analysis, with dependencies on numpy for numerical operations, spglib for symmetry analysis, symfc for force constants, and PyYAML for configuration. Active development and a mature codebase (since 2016) make it a standard tool in computational materials science workflows.
Use it for
- Calculate phonon band structures and density of states for crystal materials to understand vibrational properties.
- Compute thermal properties (heat capacity, entropy, free energy) from phonon frequencies across temperature ranges.
- Analyze lattice dynamics and identify vibrational modes in materials for spectroscopy comparison or stability assessment.
- Generate input files and manage workflows for phonon calculations from ab initio or empirical force fields.
- Study anharmonic effects and phonon interactions using force constants from symfc integration.
Worth the install?
AI-flagged interpretation of the facts on this page. Verify before relying on it.
Yes, if you work in computational materials science or lattice dynamics.
Phonopy is actively maintained, has no known vulnerabilities, and offers a mature, well-documented workflow for phonon calculations. Medium install friction is manageable given the pre-built wheels and clear dependency chain. The BSD-3-Clause license poses no commercial restrictions. Install only if your workflow requires phonon analysis; it is not a general-purpose tool.
Install
phonopy on PyPI
Before you install
Medium install friction due to 7 runtime dependencies including numpy, h5py, spglib, symfc, and phonors (a Rust backend). Pre-built wheels available for Python 3.10–3.14 across macOS, Linux, and Windows. Active maintenance with a release 28 days old.
Requires Python ≥3.10. The Rust backend (phonors) is pre-compiled in wheels; source builds require a Rust toolchain.
License in practice
BSD-3-Clause is a permissive license allowing commercial and private use with minimal restrictions; you may use, modify, and distribute phonopy provided you retain the license notice and disclaimer.
Quickstart
pip install phonopy
import phonopy
from phonopy import load
phonon = load('phonopy_disp.yaml')Verify before relying
- Specific phonon calculation methods supported (e.g., finite displacement, linear response, ab initio coupling)
- Performance characteristics or benchmarks for typical crystal sizes or supercell dimensions
- Integration points with other ab initio codes (VASP, Quantum ESPRESSO, etc.) beyond what the description mentions
Package facts
| License | BSD-3-Clause permissive |
| Python support | Supports the current Python release >=3.10 |
| Install friction | Medium. Platform-specific wheel |
| Runtime dependencies | 7 packagesnumpyPyYAMLmatplotlibh5pyspglibsymfcphonors |
| Maintenance | Actively maintained 28 days since the last release |
| Last repo commit | |
| First released | |
| Downloads | 243,389 / month, #8,799 on PyPI 30-day window, as of 2026-08-14 |
| Known vulnerabilities | None known OSV.dev, checked 2026-08-14 |
Evidence: phonopy-4.4.0-cp310-cp310-macosx_11_0_arm64.whl; phonopy-4.4.0-cp310-cp310-manylinux_2_24_aarch64.manylinux_2_28_aarch64.whl; phonopy-4.4.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl; phonopy-4.4.0-cp310-cp310-win_amd64.whl; phonopy-4.4.0-cp311-cp311-macosx_11_0_arm64.whl; phonopy-4.4.0-cp311-cp311-manylinux_2_24_aarch64.manylinux_2_28_aarch64.whl; phonopy-4.4.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl; phonopy-4.4.0-cp311-cp311-win_amd64.whl; phonopy-4.4.0-cp311-cp311-win_arm64.whl; phonopy-4.4.0-cp312-cp312-macosx_11_0_arm64.whl; phonopy-4.4.0-cp312-cp312-manylinux_2_24_aarch64.manylinux_2_28_aarch64.whl; phonopy-4.4.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl; phonopy-4.4.0-cp312-cp312-win_amd64.whl; phonopy-4.4.0-cp312-cp312-win_arm64.whl; phonopy-4.4.0-cp313-cp313-macosx_11_0_arm64.whl; phonopy-4.4.0-cp313-cp313-manylinux_2_24_aarch64.manylinux_2_28_aarch64.whl; phonopy-4.4.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl; phonopy-4.4.0-cp313-cp313-win_amd64.whl; phonopy-4.4.0-cp313-cp313-win_arm64.whl; phonopy-4.4.0-cp314-cp314-macosx_11_0_arm64.whl
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