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Updated test
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Bernadette-Mohr committed Jul 26, 2024
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2 changes: 1 addition & 1 deletion tests/test_gromacsparser.py
Original file line number Diff line number Diff line change
Expand Up @@ -499,6 +499,6 @@ def get_dataset(filename_with_path):
assert sec_results.lambda_index == 7
assert len(sec_results.times) == 5001
assert sec_results.times.to("ps")[10].magnitude == approx(2.0)
assert sec_results.value_unit == "kilojoule"
assert sec_results.value_unit == "joule"
assert isinstance(sec_results.method_ref, FreeEnergyCalculationParameters)
# TODO add testing of hdf5 references in sec_results ('value_total_energy_magnitude', 'value_total_energy_derivative_magnitude', 'value_total_energy_differences_magnitude', 'value_PV_energy_magnitude') to NOMAD testing

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