v1.1.0

Changelog

✅ General Improvements

• Improved and expanded documentation across the entire code.
• New phonon module with phonon handling utilities.
• Added tests for code stability.
• Added tutorial Jupyter notebooks.

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📦 Module-Specific Updates

utils

• Added methpax_delta function.
• Added analyze_distribution function.
• Added amplitude2order_parameter to convert displacement amplitudes into proper order parameters with [length × sqrt(mass)] units.
• Added cumulative_integral, which computes the cumulative integral of a function defined by discrete x and y values.
• Added kernel_density_on_grid, that computes a kernel-broadened density on a grid.

grep

• New dyn_file function for parsing a QE .dyn file and extracting vibrational data such as q-point, lattice vectors, phonon frequencies, etc.
• New dyn_q function for locating and reading a .dyn* file for a specific q-point. Returns the full 3N×3N dynamical matrix.
• Now kpointsEnergies also greps the orbital resolved projections of Bloch states if available (PROCAR files supported).
• Added support for QuantumEspresso xml files.

spectrum

• Added Density class.
  • Supports computation of the density with both Gaussian and MP smearing (any order).
  • Supports density integration and upper integral limit calculation from the desired total integral.

plot

• Added the option to highlight grid in the k-path for phonon bands.

cell

• Added write_espresso_in method for generating QE input files from a Cell object.

phonon

• Added Dyn class for handling:
  • Reading and constructing dynamical matrices,
  • Diagonalization,
  • Extraction of eigenvectors, displacement patterns, and phonon frequencies.
• Added CDW class for building charge-density wave (CDW) distorted supercells from multiple q-point phonon modes.
• Added BOES class to construct the Born-Oppenheimer energy surface associated with CDW distortions.