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update tests
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tests/vasp/flows/test_eos.py

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Original file line numberDiff line numberDiff line change
@@ -80,12 +80,12 @@ def test_mp_eos_maker(
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base_ref_path = "Si_EOS_MP_GGA/"
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ref_paths = {}
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expected_incars = {
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"EOS MP GGA relax 1": expected_incar_relax_1,
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"EOS MP GGA relax 2": expected_incar_relax,
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"EOS MP GGA relax 1 EOS equilibrium relaxation": expected_incar_relax_1,
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"EOS MP GGA relax 2 EOS equilibrium relaxation": expected_incar_relax,
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}
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for idx in range(2):
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ref_paths[f"EOS MP GGA relax {idx + 1}"] = (
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ref_paths[f"EOS MP GGA relax {idx + 1} EOS equilibrium relaxation"] = (
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f"mp-149-PBE-EOS_MP_GGA_relax_{idx + 1}"
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)
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@@ -118,7 +118,7 @@ def test_mp_eos_maker(
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)
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structure = Structure.from_file(
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f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1']}/inputs/POSCAR.gz"
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f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1 EOS equilibrium relaxation']}/inputs/POSCAR.gz"
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)
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# cannot perform least-squares fit for four parameters with only 3 data points
@@ -153,7 +153,7 @@ def test_mp_eos_maker(
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# deformation jobs not included in this
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assert len(job_output) == len(ref_paths)
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ref_energies = {"EOS MP GGA relax 1": -10.849349, "EOS MP GGA relax 2": -10.849357}
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ref_energies = {"EOS MP GGA relax 1 EOS equilibrium relaxation": -10.849349, "EOS MP GGA relax 2 EOS equilibrium relaxation": -10.849357}
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if do_statics:
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ref_energies["EOS equilibrium static"] = -10.849357
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