matador’s entry points will make use of any
.matadorrc config file they find. Customisation options can be found under getting_started.
Main entry points¶
matador has 3 main CLI entry points that are added to your
$PATH on installation:
matador: used to interact with databases.
run3: used to run calculations at high-throughput on the local machine.
dispersion: used to plot electronic or vibrational properties from local files containing the output of the relevant calculations.
Each of these has many options/sub-commands, which can be explored using
Script entry points¶
There are also several convenience scripts bundled with
matador. These scripts are not as well-supported as the main API, but please raise an issue on GitHub if they do not behave as expected. These scripts are also added to your
$PATH on installation and can be found in the
scripts/ folder of a development install. If you have a workflow that only requires simple script usage but is not yet supported, or if you have a script you would like to contribute, please raise an issue on GitHub.
compare_pdfs: compute PDF overlaps and plot differences from
pxrd_calculator: compute, plot and export PXRD patterns from
dbtools: simple script for dropping MongoDB collections created by
oddjob: a script for spawning jobs on compute nodes with no queuing and shared filesystems, e.g.
oddjob 'run3 <seed>' -n 1 3 5 -p cpu-will spawn
run3processes on compute nodes with names
fryan: a stripped down version of
matador querythat operates on folders of
plot_convergence: plots the output of a
standardize_cell: for an input
.resfile, standardize the cell (optionally to primitive) with spglib and write out a new file.
File converter scripts¶
These scripts all use
matador’s internal file readers/writers to operate on lists of files provided at the CLI: e.g.
x3y *.x will read all
.x files in a folder and output a series of
.y files. This is not an all-to-all process, these scripts have only been written when needed. If you need quick access to a file converter, either write your own script based on the below, or request the converter script in an issue on GitHub.
atoms3shx: use ASE’s file reader on any arbitrary file, and output a
castep3cell: convert a CASTEP output file into
magres3shx: convert a CASTEP
.magresor Quantum Espresso output file into a
shx3pwscf: convert a
.resfile into either
.cif, or Quantum Espresso