PerturboPy

0.7.2 verified Fri May 01 auth: no python

Suite of Python scripts for Perturbo (first-principles electron-phonon coupling) testing and postprocessing. Version 0.7.2, requires Python >=3.7.12. Development appears slow/infrequent.

pip install perturbopy

Common errors

error ImportError: cannot import name 'PerturboCalc' from 'perturbopy' ↓

cause Incorrect import path: PerturboCalc is in the calculator submodule.

fix

Use: from perturbopy.calculator import PerturboCalc

error ModuleNotFoundError: No module named 'pytables' ↓

cause Missing optional dependency pytables needed for reading HDF5 with pandas.

fix

pip install tables or conda install pytables

error RuntimeError: Perturbo executable not found. Please make sure it is installed and in your PATH. ↓

cause perturbopy is a wrapper; the actual Perturbo binary must be installed separately.

fix

Follow instructions at https://perturbo.epfl.ch to install Perturbo.

error ValueError: Invalid YAML input file. Keys missing: ... ↓

cause YAML input file for PerturboCal must follow a specific schema (e.g., has 'qpoints', 'bands', etc.).

fix

Refer to the PerturboPy documentation for a valid YAML template or use the example files.

Warnings

gotcha Top-level imports of classes/functions may fail. Always import from specific submodules (e.g., perturbopy.calculator, perturbopy.io_utils). ↓

fix Use correct submodule paths: from perturbopy.calculator import PerturboCalc

deprecated Some plotting functions (e.g., plot_bands) are deprecated in favor of more flexible methods. Check documentation for latest API. ↓

fix Use io_utils to load data and matplotlib directly for plotting.

gotcha The library interacts with the external 'Perturbo' binary (C++). Ensure Perturbo is installed and in PATH. perturbopy alone will not compute anything. ↓

fix Install Perturbo from https://perturbo.epfl.ch or build from source.

Install

conda install -c conda-forge perturbopy

Imports

PerturboCalc

wrong

from perturbopy import PerturboCalc

correct

from perturbopy.calculator import PerturboCalc

PerturboCalc is in the calculator submodule, not top-level

read_phdisp

wrong

from perturbopy import read_phdisp

correct

from perturbopy.io_utils import read_phdisp

read_phdisp is in io_utils, not top-level

Quickstart

Initialize a Perturbo calculation from a YAML input file, run it, and print available result keys.

from perturbopy.calculator import PerturboCalc

calc = PerturboCalc.from_yaml('perturbo_input.yaml')
calc.run()
results = calc.results
print(results.keys())