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Fix equilibration time unit conversion #81

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Merged
Roy-Haolin-Du merged 4 commits into from
Jul 21, 2026
Merged

Fix equilibration time unit conversion #81

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4d7b9a7
Fix equilibration index unit conversion
Roy-Haolin-Du Jul 20, 2026
7c48682
Merge pull request #10 from Roy-Haolin-Du/fixequilindexnsfs
Roy-Haolin-Du Jul 20, 2026
d700c1b
Update calc_set regression baseline
Roy-Haolin-Du Jul 20, 2026
f0eabd3
Merge pull request #11 from Roy-Haolin-Du/fixequilindexnsfs
Roy-Haolin-Du Jul 20, 2026
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1 change: 1 addition & 0 deletions a3fe/run/lambda_window.py
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Original file line number Diff line number Diff line change
Expand Up @@ -354,6 +354,7 @@ def _write_equilibrated_simfiles(self) -> None:
equil_index = (
int(
self._equil_time
* 1_000_000
/ (
self.sims[0].engine_config.timestep
* self.sims[0].engine_config.energy_frequency
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4 changes: 2 additions & 2 deletions a3fe/tests/test_calc_set.py
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Expand Up @@ -43,7 +43,7 @@ def test_calc_set_analysis(calc_set):
)

# Regression test for the results
assert results_exp.loc["t4l", "calc_dg"] == pytest.approx(5.2622, abs=1e-2)
assert results_exp.loc["t4l", "calc_er"] == pytest.approx(0.1138, abs=1e-2)
assert results_exp.loc["t4l", "calc_dg"] == pytest.approx(5.2850, abs=1e-2)
assert results_exp.loc["t4l", "calc_er"] == pytest.approx(0.0808, abs=1e-2)
assert results_exp.loc["mdm2_short", "calc_dg"] == pytest.approx(7.9391, abs=1e-2)
assert results_exp.loc["mdm2_short", "calc_er"] == pytest.approx(0.1679, abs=1e-2)
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