Commit 76488bd1 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Merge branch 'encyclopedia' into 'v0.8.0'

Better handling of missing basis set settings

See merge request !105
parents dff91c97 9be703a6
Pipeline #74753 failed with stages
in 41 minutes and 24 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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