Finding the Muon Stopping Site: pymuon-suite in Galaxy
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This workflows is part of the tutorial Finding the Muon Stopping Site: pymuon-suite in Galaxy, available in the GTN
Features
- Includes Galaxy Workflow Tests
Thanks to...
Tutorial Author(s): Leandro Liborio, Eli Chadwick, Patrick Austin
Tutorial Contributor(s): Leandro Liborio
Workflow Author(s): Muon Spectroscopy Computational Project
Funder(s): EuroScienceGateway
Inputs
| ID | Name | Description | Type |
|---|---|---|---|
| Copper-out.cell | Copper-out.cell | CASTEP structural file for the relaxed host material |
|
| Copper.castep | Copper.castep | main CASTEP output file |
|
| Copper.den_fmt | Copper.den_fmt | CASTEP charge density 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 |
|
Version History
1.0 (latest) Created 16th Jul 2024 at 14:04 by Helena Rasche
Added/updated 4 files
Open
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3.0 (earliest) Created 25th Jun 2024 at 10:58 by Helena Rasche
Added/updated 4 files
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Creators and Submitter
Views: 446 Downloads: 145
Created: 25th Jun 2024 at 10:58
Last updated: 25th Jun 2024 at 10:58
AttributionsNone
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