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added a unit test
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tests/forcefields/test_utils.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -175,7 +175,7 @@ def test_m3gnet_pot(test_dir):
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stress_weight=2.0,
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)
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m3gnet_default_pot = ase_calculator( # uses "M3GNet-MP-2021.2.8-PES" per default
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m3gnet_default = ase_calculator( # uses "M3GNet-MP-2021.2.8-PES" per default
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calculator_meta="MLFF.M3GNet", stress_weight=2.0
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)
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@@ -184,6 +184,6 @@ def test_m3gnet_pot(test_dir):
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assert str(m3gnet_pes_calc.potential) == str(m3gnet_calculator.potential)
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# casting necessary because <class 'matgl.apps.pes.Potential'> can't be compared
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assert str(m3gnet_pes_calc.potential) != str(m3gnet_default_pot.potential)
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assert str(m3gnet_pes_calc.potential) != str(m3gnet_default.potential)
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assert m3gnet_pes_calc.stress_weight == m3gnet_calculator.stress_weight
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assert m3gnet_pes_calc.stress_weight == m3gnet_default_pot.stress_weight
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assert m3gnet_pes_calc.stress_weight == m3gnet_default.stress_weight

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