CLI Command Reference#
This page provides detailed reference documentation for all matchest CLI commands, automatically generated from the command-line interface.
Main Command Group#
matchest#
Main command group for mc CLI.
Usage
matchest [OPTIONS] COMMAND [ARGS]...
castep-scf-info#
Print number of SCF steps per iteration
Usage
matchest castep-scf-info [OPTIONS] DOT_CASTEP
Arguments
- DOT_CASTEP#
Required argument
castep-timing#
Analyse timing information based on a .castep file
Usage
matchest castep-timing [OPTIONS] DOT_CASTEP
Arguments
- DOT_CASTEP#
Required argument
charge-neutral-combinations#
Compute charge neutral combinations that makes unique empirical formulas.
Usage
matchest charge-neutral-combinations [OPTIONS]
Options
- --charges <charges>#
- --species <species>#
- --nmax <nmax>#
check-vasp-inputs#
Check VASP input files for optimal parallelization and efficiency.
This tool analyzes VASP calculations to identify potential performance issues and provide recommendations for better parallelization settings. It can scan local directories or active SLURM jobs.
# Check specific directory with table output vaspcheck /path/to/calculations –table
# Check active SLURM jobs vaspcheck –queue
# Generate report file vaspcheck /calculations –output report.txt
Usage
matchest check-vasp-inputs [OPTIONS] [DIRECTORY]
Options
- --recursive, --no-recursive#
Recursively scan subdirectories for VASP calculations
- -o, --output <output>#
Output report to specified file
- --progress, --no-progress#
Show progress bar during analysis
- --table, --no-table#
Display results in table format (requires tabulate)
- --queue#
Scan VASP calculations in running/queued SLURM jobs instead of directory
Arguments
- DIRECTORY#
Optional argument
kpoints#
Calculate a systematic series of k-point samples.
Usage
matchest kpoints [OPTIONS] [FILENAME]
Options
- --type <file_type>#
Format of crystal structure file
- --min <l_min>#
Minimum real-space cutoff / angstroms
- --max <l_max>#
Maximum real-space cutoff / angstroms
- --comma-sep#
Output as comma-separated list on one line
- --vasp#
Provide VASP-like KSPACING instead of CASTEP MP spacing.
- --realspace#
Use real space lattice length for computation.
Arguments
- FILENAME#
Optional argument
pmg-convert-cell#
Convert a crystal structure to primitive/standard cell using pymatgen’s SpaceGroupAnalyser
Usage
matchest pmg-convert-cell [OPTIONS] INPUT OUTPUT
Options
- --symprec <symprec>#
Symmetry tolerance as passed to spglib
- --angtol <angtol>#
Angular tolerance as passed to spglib
- -c, --cell-type <cell_type>#
- Options:
standard | primitive | primitive-standard
- -o, --output-type <output_type>#
- Options:
cif | poscar
Arguments
- INPUT#
Required argument
- OUTPUT#
Required argument
prim#
Perform convert to primitive cell
Usage
matchest prim [OPTIONS] [INPUT_FILE]
Options
- --input-format <input_format>#
Format for input file (needed if ASE can’t guess from filename)
- -t, --threshold <threshold>#
Distance threshold in AA for symmetry reduction (corresponds to spglib ‘symprec’ keyword)
- -a, --angle-tolerance <angle_tolerance>#
Angle tolerance for symmetry reduction
- -o, --output-file <output_file>#
Path/filename for output
- --output-format <output_format>#
Format for output file (needed if ASE can’t guess from filename)
- -v, --verbose#
Print output to screen even when writing to file.
- -p, --precision <precision>#
Number of decimal places for float display. (Output files are not affected)
Arguments
- INPUT_FILE#
Optional argument
spg#
Get space group information for different thresholds
Usage
matchest spg [OPTIONS] [FILENAME]
Options
- --filetype <filetype>#
File format for ASE importer
Arguments
- FILENAME#
Optional argument
trim-vasprun#
Reduce the size of vasprun.xml file by removing content under a tag
The two commonly used tags are ‘projected’ and ‘partial’.
By default, saves to a new file (INPUT-FILE.trimmed). Use -i to overwrite the original file.
Limitations:
Only one tag can be removed in one pass
Usage
matchest trim-vasprun [OPTIONS] INPUT_FILE TAG_TO_REMOVE
Options
- -o, --output <output>#
Output file path (default: INPUT-FILE.trimmed)
- -i, --in-place#
Overwrite input file (WARNING: destructive)
Arguments
- INPUT_FILE#
Required argument
- TAG_TO_REMOVE#
Required argument
vasp-conv#
Convergence analysis for VASP
Usage
matchest vasp-conv [OPTIONS] [FILENAME]
Arguments
- FILENAME#
Optional argument
vasp-max-force#
Get the maximum forces for each VASP cycle
Usage
matchest vasp-max-force [OPTIONS] FILE
Arguments
- FILE#
Required argument
view-files-ovito#
Show all files with OVITO
Usage
matchest view-files-ovito [OPTIONS] [FILES]...
Options
- --sort, --no-sort#
Sort the structures by energy per atoms
Arguments
- FILES#
Optional argument(s)