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janus_core/helpers/mlip_calculators.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -128,7 +128,7 @@ def add_dispersion(
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# Copy calculator parameters to make more accessible
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sum_calc.parameters = calc.parameters
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if "arch" in sum_calc.parameters:
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sum_calc.parameters["arch"] = sum_calc.parameters["arch"] + "-d3"
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sum_calc.parameters["arch"] = sum_calc.parameters["arch"] + "_d3"
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return sum_calc
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