diff --git a/README.md b/README.md index fe855cd..193166c 100644 --- a/README.md +++ b/README.md @@ -4,45 +4,78 @@ Calculate high temperature thermal elasticity in Python. ## Installation -### Additional information - -Pint need to be updated to the GitHub master branch for the code to work with atomic units, so it is installed from GitHub. +The package can be installed with `pip` package manager. ## Usage -### Configuration file +### Command-line programs + +The packge is shipped with the following command-line programs: + +- **`qha-cij`** - Perform SAM-Cij calculation. +- **`qha-cij-static`** - Calculate elastic moduli and acoustic velocities. +- **`qha-cij-extract`** - Extract the value and create table for multiple variables at spcific P or T. +- **`qha-cij-fill`** - Fill non-zero Cij terms based on symmetry. +- **`qha-cij-modes`** - Plot interpolated mode frequency vs volume. +- **`qha-cij-plot`** - Plot SAM-Cij calculation results. + +And is avaliable as sub-commands of the `cij` program: + + +``` +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. +``` + +### SAM-Cij calculations with `qha-cij` or `cij run` + +#### Configuration file ```yml qha: input: input01 settings: - # QHA INPUT FILE HERE ... + # QHA settings here ... elast: input: elast.dat -settings: - mode_gamma: - # Refer to cij.core.mode_gamma - interpolator: spline - order: 5 - cij_keys: [11, 22, 33, 12, 13, 23, 44, 55, 66] - disable_phonon_contribution: False + settings: + mode_gamma: + interpolator: spline + order: 5 + symmetry: cubic ``` -### Command line arguments +#### Command line arguments ```txt -usage: qha-cij [-h] [-V] CONF.yml +Usage: cij run [OPTIONS] SETTINGS_FILENAME -positional arguments: - CONF.yml name of the configuration file + Perform SAM-Cij calculation. -optional arguments: - -h, --help show this help message and exit - -V, --version show program's version number and exit +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][1]. + +[1]: https://mineralscloud.github.io/qha-cij + ## Author The code in this repo is initially authored by Chenxing Luo.