Attribute error

OpenKIM
1

Hi,

When I am running an ase model, I am getting an error saying, ‘Atoms’ object no attribute ‘get_charges’.

Can someone please advise me on it? Please find below the error message.

Regards,
Swayam

[sswayamj@login002 tests]$ python test_ase_kim.py
modelname=‘ex_model_Ar_P_Morse’
lattice constant=4
test_ase_kim.py:20: UserWarning: Use ase.build.bulk() instead
slab = bulk(‘Ar’, ‘fcc’, a=lattice_constant)
Traceback (most recent call last):
File “test_ase_kim.py”, line 21, in
slab.set_calculator(calc)
File “/users/sswayamj/ase/ase/atoms.py”, line 243, in set_calculator
calc.set_atoms(self)
File “/gpfs/runtime/opt/openkim/1.8.2/lib/python2.7/site-packages/kimcalculator.py”, line 155, in set_atoms
self.init_kim(atoms)
File “/gpfs/runtime/opt/openkim/1.8.2/lib/python2.7/site-packages/kimcalculator.py”, line 174, in init_kim
self.make_test_string(atoms)
File “/gpfs/runtime/opt/openkim/1.8.2/lib/python2.7/site-packages/kimcalculator.py”, line 231, in make_test_string
self.teststring = make_kimscript(tmp_name, self.modelname, atoms)
File “/gpfs/runtime/opt/openkim/1.8.2/lib/python2.7/site-packages/kimcalculator.py”, line 442, in make_kimscript
if atoms.get_charges().any():
AttributeError: ‘Atoms’ object has no attribute ‘get_charges’

2

Hi Swayam,

I know you raised this issue weeks ago, so I’m sorry for not having already resolved it by now. Can you please post the script you’re trying to run?

Thanks,
Dan

3

Hi Dan,

Thanks for your reply. Please find below the script:

#!/usr/bin/env python
“”"
ASE cohesive energy example test with dependencies

Author: Matt Bierbaum
“”"
from ase.lattice import bulk
from kimcalculator import KIMCalculator
from string import Template
import os

#grab from stdin (or a file)
model = raw_input(“modelname=”)
lattice_constant = raw_input(“lattice constant=”)
lattice_constant = 10**10 * float(lattice_constant)

calculate the cohesive energy

calc = KIMCalculator(model)
slab = bulk(‘Ar’, ‘fcc’, a=lattice_constant)
slab.set_calculator(calc)
energy = -slab.get_potential_energy()

pack the results in a dictionary

results = {‘lattice_constant’: lattice_constant,
‘cohesive_energy’: energy}

output = Template("""
[{
“property-id” “tag:[email protected],2014-04-15:property/cohesive-potential-energy-cubic-crystal”
“instance-id” 1
“short-name” {
“source-value” [“fcc”]
}
“species” {
“source-value” [“Ar”]
}
“a” {
“source-value” $lattice_constant
“source-unit” “angstrom”
}
“basis-atom-coordinates” {
“source-value” [[0.0 0.0 0.0] [0.0 0.5 0.5] [0.5 0.0 0.5] [0.5 0.5 0.0]]
}
“space-group” {
“source-value” “Fm-3m”
}
“cohesive-potential-energy” {
“source-value” $cohesive_energy
“source-unit” “eV”
}
}]""").substitute(**results)

with open(os.path.abspath(“output/results.edn”), “w”) as f:
f.write(output)

Regards,
Swayam