Finding the Muon Stopping Site: pymuon-suite in Galaxy
1.0

Workflow Type: Galaxy

Associated Tutorial

This workflows is part of the tutorial Finding the muon stopping site with pymuon-suite in Galaxy, available in the GTN

Features

Thanks to...

Workflow Author(s): Muon Spectroscopy Computational Project

Tutorial Author(s): Leandro Liborio, Eli Chadwick, Patrick Austin

Tutorial Contributor(s): Leandro Liborio, Helena Rasche, Patrick Austin, Björn Grüning

Grants(s): EuroScienceGateway

gtn star logo followed by the word workflows

Inputs

ID Name Description Type
Copper-out.cell Copper-out.cell CASTEP structural file for the relaxed host material
  • File
Copper.castep Copper.castep main CASTEP output file
  • File
Copper.den_fmt Copper.den_fmt CASTEP charge density file
  • File

Steps

ID Name Description
3 PyMuonSuite AIRSS UEP Optimise Galaxy tool used to: load the CASTEP files; complete the Generation parameters to set up the creation of randomly populated muonated structures; and complete the Optimisation parameters to set up the relaxation the electrostatic forces of the muon in each of the randomly populated muonated structures. toolshed.g2.bx.psu.edu/repos/muon-spectroscopy-computational-project/pm_uep_opt/pm_uep_opt/0.3.0+galaxy1
4 PyMuonSuite AIRSS Cluster toolshed.g2.bx.psu.edu/repos/muon-spectroscopy-computational-project/pm_muairss_read/pm_muairss_read/0.3.0+galaxy0

Outputs

ID Name Description Type
All muons in host material All muons in host material n/a
  • File

Version History

1.0 (earliest) Created 2nd Jun 2025 at 10:59 by GTN Bot

Added/updated 4 files


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Created: 2nd Jun 2025 at 10:59

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