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pyiron-runner committed Jan 14, 2025
1 parent e1b9ae8 commit 94bf982
Showing 1 changed file with 12 additions and 12 deletions.
24 changes: 12 additions & 12 deletions pyiron_atomistics/sphinx/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -1032,15 +1032,15 @@ def set_convergence_precision(
ionic_force_tolerance = ionic_forces
if ionic_energy is not None:
ionic_energy_tolerance = ionic_energy
assert ionic_energy_tolerance is None or ionic_energy_tolerance > 0, (
"ionic_energy_tolerance must be a positive float"
)
assert ionic_force_tolerance is None or ionic_force_tolerance > 0, (
"ionic_force_tolerance must be a positive float"
)
assert electronic_energy is None or electronic_energy > 0, (
"electronic_energy must be a positive float"
)
assert (
ionic_energy_tolerance is None or ionic_energy_tolerance > 0
), "ionic_energy_tolerance must be a positive float"
assert (
ionic_force_tolerance is None or ionic_force_tolerance > 0
), "ionic_force_tolerance must be a positive float"
assert (
electronic_energy is None or electronic_energy > 0
), "electronic_energy must be a positive float"
if ionic_energy_tolerance is not None or ionic_force_tolerance is not None:
# self.input["dE"] = ionic_energy_tolerance
# self.input["dF"] = ionic_force_tolerance
Expand Down Expand Up @@ -1312,9 +1312,9 @@ def _get_potential_path(
potential_path = potentials.find_potential_file(
path=potentials.find_default(new_element)["Filename"].values[0][0]
)
assert os.path.isfile(potential_path), (
"such a file does not exist in the pp directory"
)
assert os.path.isfile(
potential_path
), "such a file does not exist in the pp directory"
elif elem in modified_elements.keys():
new_element = modified_elements[elem]
if os.path.isabs(new_element):
Expand Down

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