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muon-spectroscopy-computational-project / muon-galaxy

Data intensive science for everyone.
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Request .param file when calculator : castep #3

Closed leandro-liborio closed 2 years ago

leandro-liborio commented 3 years ago

To find the muon stopping site of muonium, we need to run pm-muairss with the 'calculator' parameter in the ".yaml" files as being 'dftb+' (the default) or 'castep'. If we use 'castep', we need to add in Galaxy the possibility of loading a .param file together with the corresponding ".cell" and ".yaml" file. Otherwise, we get an error message when generating the muon_airss_out folder.

The way the method works in this case is by running castep relaxations for every muonated structure that was created. For that, we need the .cell and the .param file.

Jo-stfc commented 3 years ago

Is this during the muairss write step?