pymatgen-phonon
Skill19 starsChanged 10 months agoMITView on GitHub
Use for phonon band structure/DOS, Gruneisen, and IR spectra analysis with pymatgen.phonon and phonopy-compatible outputs.
- Installs packages
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≈0
Common · estimate
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- Distinctive
- Very specific
- Distinctive: line 16
Ensure pymatgen and phonopy are installed in your Python environment:
≈ “Common” is an estimate: at least 1 in 5 of the 308,232 skill files we read have a rule of the same kind, not the same words. “Very specific” is our guess from the words: it names a file, a command, a setting or the project itself.
Files
Pymatgen Phonon
Overview
Pymatgen phonon tools analyze phonon band structures, DOS, Gruneisen parameters, and IR spectra, often from Phonopy outputs.
Required Python Environment
Ensure pymatgen and phonopy are installed in your Python environment:
pip install pymatgen phonopy
# or
conda install -c conda-forge pymatgen phonopyExample usage pattern:
from pymatgen.phonon.bandstructure import PhononBandStructure
# your code hereWhen to Use This Skill
- Analyze phonon band structures, DOS, or spectra
- Work with Gruneisen parameters or phonopy outputs
Core Capabilities
1. Phonon Data Loading
- Load phonon band structure and DOS from YAML
2. Plotting
- Phonon dispersion and DOS plotting utilities
3. Gruneisen and IR
- Gruneisen parameters and IR spectra utilities
Quick Workflow
- Load phonopy outputs or phonon objects.
- Compute or plot band structure/DOS/spectra.
- Export figures or derived data.
Resources
scripts/
Executable examples in the scripts/ directory:
2016-09-25-Plotting_phonon_bandstructure_and_dos.py- Phonon band structure and DOS plotting.
references/
Detailed reference material (load as needed):
references/phonon-workflows.md- Phonon workflows and examplesreferences/docs/- Local API docs forpymatgen.phonon
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- python-aseSkill
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- python-optimizationSkill
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