README.md

C_ij: Semiemperical thermal elasticity

Calculate high temperature thermal elasticity in Python.

Installation

The package can be installed with pip package manager.

Usage

Command-line programs

After installation, the Cij program can be started by typing cij at your command prompt:

Usage: cij [OPTIONS] COMMAND [ARGS]...

Options:
  --version  Show the version and exit.
  --help     Show this message and exit.

Commands:
  extract     Extract the value and create table for multiple variables at...
  fill        Fill non-zero Cij terms based on symmetry.
  modes       Plot interpolated mode frequency vs volume.
  plot        Plot SAM-Cij calculation results.
  run         Perform SAM-Cij calculation.
  run-static  Calculate elastic moduli and acoustic velocities.

And are avaliable as standalone commands:

• cij-run - Perform SAM-Cij calculation.
• cij-run-static - Calculate elastic moduli and acoustic velocities.
• cij-extract - Extract the value and create table for multiple variables at spcific P or T.
• cij-fill - Fill non-zero Cij terms based on symmetry.
• cij-modes - Plot interpolated mode frequency vs volume.
• cij-plot - Plot SAM-Cij calculation results.

SAM-Cij calculations with qha-cij or cij run

Configuration file

qha:
  input: input01
  settings:
    # QHA settings here ...
elast:
  input: elast.dat
  settings:
    mode_gamma:
      interpolator: spline
      order: 5
    symmetry: cubic

Command line arguments

Usage: cij run [OPTIONS] SETTINGS_FILENAME

  Perform SAM-Cij calculation.

Options:
  --version                       Show the version and exit.
  --debug [CRITICAL|ERROR|WARNING|INFO|DEBUG|NOTSET]
                                  Logging level
  --help                          Show this message and exit.

Documentation

See GitHub pages.

Author

The code in this repo is initially authored by Chenxing Luo.

Licence

Released under GNU GPLv3 license.