CLI Tools#

matchest provides a comprehensive set of command-line tools accessible via the matchest (or mat) command.

Overview#

The CLI is organized into several categories:

Structure Tools

Primitive cell conversion, space group analysis

Structure Tools
K-points

K-point grid calculation for DFT codes

K-points Tools
VASP Tools

Convergence analysis, input validation, force tracking

VASP Tools
CASTEP Tools

SCF analysis, timing extraction

CASTEP Tools

Command List#

All commands are accessible via matchest <command> or mat <command>:

Structure Analysis:

  • prim - Convert to primitive cell

  • spg - Get space group information

  • pmg-convert-cell - Convert cell using pymatgen

K-points:

  • kpoints - Calculate systematic k-point series

VASP Utilities:

  • vasp-conv - Convergence analysis

  • vasp-check - Input file validation and parallelization check

  • vasp-max-force - Track maximum forces per cycle

  • trim-vasprun - Reduce vasprun.xml size

CASTEP Utilities:

  • castep-scf-info - SCF iteration analysis

  • castep-timing - Timing information extraction

Visualization:

  • view-files-ovito - View structures in OVITO

Utilities:

  • charge-neutral-combinations - Compute charge-neutral formulas

Detailed Documentation#

General Usage#

# Get help for any command
matchest <command> --help

# Examples
matchest prim --help
matchest vasp-check --help

Most structure-related commands accept:

  • --input-format - Specify input file format (auto-detected by default)

  • --output-format - Specify output file format

  • Common formats: vasp, cif, xsf, aims, etc. (via ASE)