Installation

Installation#

Requirement#

  • phonopy

  • phono3py

  • spglib

  • finufft

  • click

  • tomli

  • tomli-w

  • seekpath (optional)

Installation from source code#

A simplest installation using conda-forge packages:

% conda create -n phelel -c conda-forge
% conda activate phelel
% conda install phelel

From source code of phelel,

% conda create -n phelel -c conda-forge
% conda activate phelel
% conda install -c conda-forge phono3py finufft click tomli tomli-w seekpath
% git clone https://github.com/phonopy/phelel.git
% cd phelel
% pip install -e .

The pypi package is also available.

phelel and velph commands#

Installing the phelel package makes the phelel and velph commands available. Their usage is described in phelel command and velph command, respectively. Additionally, the velph command supports shell completion, which requires further configuration as described in the next section.

Shell completion of velph command#

Velph relies on click, and shell completion is provided for popular shell implementations, see shell-completion.

For example using bash (zsh) in conda environment, write the following line

eval "$(_VELPH_COMPLETE=bash_source velph)"  # BASH

eval "$(_VELPH_COMPLETE=zsh_source velph)"  # ZSH

in ~/.bashrc (~/.zshrc), or in a conda environment in $CONDA_PREFIX/etc/conda/activate.d/env_vars.sh.

After setting and reloading the configuration file (e.g., ~/.bashrc), sub-commands are listed by pushing tab key:

% velph [PUSH-TAB-KEY]
el_bands    -- Choose electronic band structure options.
generate    -- Write POSCAR-unitcell and POSCAR-primitive.
hints       -- Show velph command hints.
init        -- Initialize an electron phonon calculation...
nac         -- Choose nac options.
ph_bands    -- Choose phonon band structure options.
phelel      -- Choose supercell options.
phono3py    -- Choose phono3py options.
relax       -- Choose relax options.
selfenergy  -- Choose selfenergy options.
transport   -- Choose transport options.