Commit 0a5912bb authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Added check mass_density for NaN.

parent 46fb6b3f
Pipeline #79794 passed with stages
in 20 minutes and 42 seconds
......@@ -13,7 +13,7 @@
# limitations under the License.
from typing import Dict, List
from math import gcd
from math import gcd, isnan
from functools import reduce
from abc import abstractmethod
import re
......@@ -140,7 +140,11 @@ class MaterialBulkNormalizer(MaterialNormalizer):
def mass_density(self, properties: Properties, repr_system: Atoms) -> None:
mass = atomutils.get_summed_atomic_mass(repr_system.get_atomic_numbers())
orig_volume = repr_system.get_volume() * (1e-10)**3
properties.mass_density = float(mass / orig_volume)
mass_density = float(mass / orig_volume)
if isnan(mass_density):
properties.mass_density = 0
properties.mass_density = mass_density
def material_name(self, material: Material, symbols: list, numbers: list) -> None:
# Systems with one element are named after it
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