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Hotfix: Correct potential init for atomicrex #77

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merged 1 commit into from
Feb 10, 2021
Merged

Hotfix: Correct potential init for atomicrex #77

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40 changes: 21 additions & 19 deletions pyiron_contrib/atomistic/atomicrex/potential_factory.py
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Original file line number Diff line number Diff line change
Expand Up @@ -23,18 +23,19 @@ def lennard_jones_potential(sigma, epsilon, cutoff, species={"a": "*", "b": "*"}


class AbstractPotential(InputList):
def __init__(self, table_name="potential"):
super().__init__(table_name=table_name)
def __init__(self, init=None, table_name="potential"):
super().__init__(init, table_name=table_name)


class LJPotential(AbstractPotential):
def __init__(self, sigma=None, epsilon=None, cutoff=None, species=None, identifier=None):
super().__init__()
self.sigma = sigma
self.epsilon = epsilon
self.cutoff = cutoff
self.species = species
self.identifier = identifier
def __init__(self, init=None, sigma=None, epsilon=None, cutoff=None, species=None, identifier=None):
super().__init__(init=init)
if init is None:
self.sigma = sigma
self.epsilon = epsilon
self.cutoff = cutoff
self.species = species
self.identifier = identifier

def write_xml_file(self, directory):
lj = ET.Element("lennard-jones")
Expand All @@ -58,16 +59,17 @@ def write_xml_file(self, directory):


class EAMPotential(AbstractPotential):
def __init__(self, identifier=None, export_file=None, rho_range_factor=None, resolution=None, species=None):
super().__init__()
self.pair_interactions = InputList(table_name="pair_interactions")
self.electron_densities = InputList(table_name="electron_densities")
self.embedding_energies = InputList(table_name="embedding_energies")
self.identifier = identifier
self.export_file = export_file
self.rho_range_factor = rho_range_factor
self.resolution = resolution
self.species = species
def __init__(self, init=None, identifier=None, export_file=None, rho_range_factor=None, resolution=None, species=None):
super().__init__(init=init)
if init is None:
self.pair_interactions = InputList(table_name="pair_interactions")
self.electron_densities = InputList(table_name="electron_densities")
self.embedding_energies = InputList(table_name="embedding_energies")
self.identifier = identifier
self.export_file = export_file
self.rho_range_factor = rho_range_factor
self.resolution = resolution
self.species = species

def write_xml_file(self, directory):

Expand Down