Resolve "System links and ASE atoms for results section"
The new to_ase
function allows to conviniently generate an ASE Atoms object from a given section syst em based on the data in its atoms
sub-section. Here is a simple example:
from nomad.client import ArchiveQuery
query = ArchiveQuery(
required={
'run': {
'system[-1]': {
'atoms': '*'
}
}
})
result = query.download(1)[0]
atoms = result.run[0].system[-1].atoms.to_ase()
print(atoms.get_chemical_formula(mode='reduce'))
See also the discussion here: https://matsci.org/t/convert-query-result-directly-to-ase-atoms-objects/44513/7
Edited by Markus Scheidgen