A suite of utilities for muon spectroscopy
Project description
pymuon-suite
Collection of scripts and utilities for muon spectroscopy.
Command line scripts
The following is a list of currently supported command line scripts. For any
of them, use <script> --help
to see usage information.
pm-muairss
: generates a number of random muon structures for AIRSS optimisation using Poisson spheres distribution and different calculators, as well as carries out their clustering analysis after the calculations have been done. Usage ispm-muairss <structure file> <parameter file>
, with the additional option-t w
when one desires to generate the structures instead of analysing the results. This is done to help avoid overwriting one's results by mistake;pm-muairss-gen
: alias forpm-muairss
with the-t w
option on;pm-uep-opt
: Unperturbed Electrostatic Potential optimisation for a single muon in a unit cell; it's used aspm-uep-opt <parameter file>
;pm-uep-plot
: Unperturbed Electrostatic Potential plotting for a given unit cell and specific lines or planes along it; it's used aspm-uep-plot <parameter file>
;pm-symmetry
: analyses the symmetry of a structure withspglib
and identifies the Wyckoff points, which ones are occupied, and which ones can be uniquely identified as being extrema rather than saddle points, thus providing some candidates for stopping sites in crystals; it's used aspm-symmetry <structure file>
;pm-asephonons
: compute phonons for the given structure using ASE and DFTB+;pm-nq
: generates input files for quantum effects using a phonon approximation or analyses the results (work in progress)
For more in-depth information about each tool and their usage, check the Wiki.
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