Installation

Installation#

Requirement#

  • phonopy

  • phonors

  • phono3py

  • spglib

  • scipy

  • click

  • tomli-w

  • seekpath (optional)

  • finufft (optional, only for --dv-evaluation-method finufft, see --dv-evaluation-method). The package name is finufft both in conda-forge and in PyPI.

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 click 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-init and phelel commands 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]
convert        -- Write velph.toml of velph 0.14 in the...
el_bands       -- Choose electronic band structure options.
el_dos         -- Choose electronic DOS options.
generate       -- Write POSCAR-unitcell and POSCAR-primitive.
init           -- Initialize an electron phonon calculation...
nac            -- Choose nac options.
ph_bands       -- Choose phonon band structure options.
ph_selfenergy  -- Choose ph_selfenergy options.
phelel         -- Choose supercell options.
phono3py       -- Choose phono3py options.
phonopy        -- Choose phonopy options.
relax          -- Choose relax options.
scheduler      -- Show the job script _job.sh of each input...
selfenergy     -- Choose selfenergy options.
transport      -- Choose transport options.