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Updated tolerance for position comparison and eps parameter in wrap. … #58

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Oct 24, 2024
Merged

Updated tolerance for position comparison and eps parameter in wrap. … #58

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14 changes: 8 additions & 6 deletions sparc/calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -404,7 +404,7 @@ def resort(self):
else:
return self.sparc_bundle.sorting["resort"]

def check_state(self, atoms, tol=1e-9):
def check_state(self, atoms, tol=1e-8):
"""Updated check_state method.
By default self.atoms (cached from output files) contains the initial_magmoms,
so we add a zero magmoms to the atoms for comparison if it does not exist.
Expand All @@ -421,11 +421,10 @@ def check_state(self, atoms, tol=1e-9):
]
* len(atoms_copy)
)

system_changes = FileIOCalculator.check_state(self, atoms_copy, tol=tol)
# A few hard-written rules. Wrapping should only affect the position
if "positions" in system_changes:
atoms_copy.wrap()
atoms_copy.wrap(eps=tol)
new_system_changes = FileIOCalculator.check_state(self, atoms_copy, tol=tol)
if "positions" not in new_system_changes:
system_changes.remove("positions")
Expand Down Expand Up @@ -635,9 +634,12 @@ def _calculate_with_socket(
assert np.isclose(
ret["energy"], self.results["energy"]
), "Energy values from socket communication and output file are different! Please contact the developers."
assert np.isclose(
ret["forces"][self.resort], self.results["forces"]
).all(), "Force values from socket communication and output file are different! Please contact the developers."
try:
assert np.isclose(
ret["forces"][self.resort], self.results["forces"]
).all(), "Force values from socket communication and output file are different! Please contact the developers."
except KeyError:
print("Force values cannot be accessed via the results dictionary. They may not be available in the output file. Ensure PRINT_FORCES: 1\nResults:\n",self.results)
# For stress information, we make sure that the stress is always present
if "stress" not in self.results:
virial_from_socket = ret.get("virial", np.zeros(6))
Expand Down
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