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fix merge conflict
2 parents ddd6732 + e12bc0f commit 3d47f7e

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dpti/hti_liq.py

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -41,7 +41,9 @@ def parse_lj_sigma_epsilon(ret, sparam, hybrid=False):
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else:
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pair_coeff_str = ""
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if epsilon is not None:
44-
assert epsilon_0_0 is None, "epsilon and epsilon_0_0 cannot be set at the same time"
44+
assert (
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epsilon_0_0 is None
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), "epsilon and epsilon_0_0 cannot be set at the same time"
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ret += f"variable EPSILON equal {epsilon:f}\n"
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for i, j in sigma_key_index:
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ret += "pair_coeff {} {} {p:s}${{EPSILON}} {:f} {:f}\n".format(
@@ -64,6 +66,7 @@ def parse_lj_sigma_epsilon(ret, sparam, hybrid=False):
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)
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return ret
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69+
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def _ff_soft_on(lamb, sparam):
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nn = sparam["n"]
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alpha_lj = sparam["alpha_lj"]

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