minor change to avoid warning from ase#22
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yury-lysogorskiy wants to merge 3 commits intoICAMS:masterfrom
Open
minor change to avoid warning from ase#22yury-lysogorskiy wants to merge 3 commits intoICAMS:masterfrom
yury-lysogorskiy wants to merge 3 commits intoICAMS:masterfrom
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on my system (fresh install, ase 3.22.1 ) the relevant part of the
traceback:
```
File "/scratch/AnacondaEnvironments/ml_datasets/lib/python3.9/site-packages/ase/atoms.py", line 731, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File "/scratch/AnacondaEnvironments/ml_datasets/lib/python3.9/site-packages/ase/calculators/calculator.py", line 709, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/scratch/AnacondaEnvironments/ml_datasets/lib/python3.9/site-packages/ase/calculators/calculator.py", line 737, in get_property
self.calculate(atoms, [name], system_changes)
File "/scratch/AnacondaEnvironments/ml_datasets/lib/python3.9/site-packages/pyace/asecalc.py", line 161, in calculate
if self.atoms.number_of_lattice_vectors == 3:
File "/scratch/AnacondaEnvironments/ml_datasets/lib/python3.9/site-packages/ase/utils/__init__.py", line 62, in deprecated_function
warnings.warn(warning)
FutureWarning: Please use atoms.cell.rank instead
```
which is solved with this modification
mdforti
force-pushed
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on my system (fresh install, ase 3.22.1 ) the relevant part of the traceback:
which is solved with this modification