Commit 9be703a6 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Better handling of missing basis set settings.

parent 68f6b652
Pipeline #74479 passed with stages
in 26 minutes and 56 seconds
......@@ -168,33 +168,33 @@ class BasisSetExciting(BasisSet):
label = group.x_exciting_geometry_atom_labels
try:
muffin_tin_settings["{}_muffin_tin_radius".format(label)] = "%.6f" % (group.x_exciting_muffin_tin_radius.to(ureg.angstrom).magnitude)
except KeyError:
except Exception:
muffin_tin_settings["{}_muffin_tin_radius".format(label)] = None
try:
muffin_tin_settings["{}_muffin_tin_points".format(label)] = "%d" % group.x_exciting_muffin_tin_points
except KeyError:
except Exception:
muffin_tin_settings["{}_muffin_tin_points".format(label)] = None
self.settings["muffin_tin_settings"] = muffin_tin_settings
except KeyError:
except Exception:
pass
# Other important method settings
system = self._ctx.representative_system
try:
self.settings['rgkmax'] = "%.6f" % (system.x_exciting_rgkmax.magnitude)
except KeyError:
except Exception:
pass
try:
self.settings['gkmax'] = "%.6f" % (1e-10 * system.x_exciting_gkmax.magnitude)
except KeyError:
except Exception:
pass
try:
self.settings['lo'] = "%d" % (system.x_exciting_lo)
except KeyError:
except Exception:
pass
try:
self.settings['lmaxapw'] = "%d" % (system.x_exciting_lmaxapw)
except KeyError:
except Exception:
pass
return self.settings
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