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Commands

The main command is xps, by default it installs to JULIA_DEPOT_PATH/bin.

The first-order commands are

xps
├── print
└── run
└── graph

The usage are

ExpressCommands.print — Function

Print the file in a pretty format.

Args

  • file: the file to be printed. Available extensions are .jld2, .json, .yaml, .yml or .toml.
source
ExpressCommands.run — Function

Run a configuration file (with an absolute path will be better).

Args

  • file: the file to be run. Acceptable extensions are .json, .yaml, .yml, or .toml.
source
Missing docstring.

Missing docstring for graph. Check Documenter's build log for details.

You can always type

xps --help

to see the help information, or type

xps --version

to see the current version of xps.

The equation of state workflow commands

The secondary commands are

xps eos
    ├── run
    └── plot
    └── fit
ExpressCommands.EOS.run — Function

Run a configuration file (with an absolute path will be better). It is equivalent to xps run <file>.

Args

  • file: the file to be run. Acceptable extensions are .json, .yaml, .yml, or .toml.
source
ExpressCommands.EOS.fit — Function

Fit an equation of state from a configuration file for calculation calc.

Args

  • calc: the calculation type. Acceptable options are "scf" for self-consistent calculation and "optim" for structure optimizations.
  • file: the file which saves the raw data. Available extensions are .jld2, .json, .yaml, .yml or .toml.
source
Missing docstring.

Missing docstring for ExpressCommands.EOS.plot. Check Documenter's build log for details.

The phonon workflow commands

The secondary commands are

xps ph
    └── run
ExpressCommands.Ph.run — Function

Run a configuration file (with an absolute path will be better). It is equivalent to xps run <file>.

Args

  • file: the file to be run. Acceptable extensions are .json, .yaml, .yml, or .toml.
source

The QHA workflow commands

The secondary commands are

xps qha
    └── run
ExpressCommands.QHA.run — Function

Run a configuration file (with an absolute path will be better). It is equivalent to xps run <file>.

Args

  • file: the file to be run. Acceptable extensions are .json, .yaml, .yml, or .toml.
source