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Added the united test for hessian in test_ase.py to improve the coverage score #157

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merged 10 commits into from
Sep 1, 2023
Merged

Added the united test for hessian in test_ase.py to improve the coverage score #157

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ccad860
Optimize the Atoms2Graph and fixed the np.meshgrid
kenko911 Aug 29, 2023
bafbc16
put unittests
kenko911 Aug 29, 2023
120a36e
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 29, 2023
9e1a24b
improve the _three_body.py and test_M3GNetCalculator in test_ase.py
kenko911 Aug 29, 2023
1057435
Merge branch 'main' into main
shyuep Aug 29, 2023
a65b926
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 31, 2023
83b8eb8
add cpu() in ase.py and compute.py to enable the GPU usage for MatGL-…
kenko911 Aug 31, 2023
184c0ec
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 31, 2023
7db50e7
included the unit-test for hessian test_ase.py to improve the coverag…
kenko911 Sep 1, 2023
5b3ea43
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Sep 1, 2023
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2 changes: 2 additions & 0 deletions tests/ext/test_ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,11 +15,13 @@ def test_M3GNetCalculator(MoS):
adaptor = AseAtomsAdaptor()
s_ase = adaptor.get_atoms(MoS) # type: ignore
ff = load_model("M3GNet-MP-2021.2.8-PES")
ff.calc_hessian = True
calc = M3GNetCalculator(potential=ff)
s_ase.set_calculator(calc)
assert [s_ase.get_potential_energy().size] == [1]
assert list(s_ase.get_forces().shape) == [2, 3]
assert list(s_ase.get_stress().shape) == [6]
assert list(calc.results["hessian"].shape) == [6, 6]
np.testing.assert_allclose(s_ase.get_potential_energy(), -10.312888)


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