Searched refs:calculate_numerical_stress (Results 1 – 11 of 11) sorted by relevance
| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/lammpsrun/ |
| H A D | test_Pt_stress_cellopt.py | 25 assert_allclose(atoms.get_stress(), calc.calculate_numerical_stress(atoms),
41 calc.calculate_numerical_stress(atoms),
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/nwchem/ |
| H A D | test_nwchem_stress.py | 19 assert_allclose(atoms.get_stress(), calc.calculate_numerical_stress(atoms),
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| /dports/science/py-ase/ase-3.22.0/ase/test/emt/ |
| H A D | test_emt_stress.py | 17 s_numerical = a.calc.calculate_numerical_stress(a, 1e-5)
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/kim/ |
| H A D | test_multi_neighlist.py | 37 stress_numer = calc.calculate_numerical_stress(atoms, d=0.0001, voigt=True)
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| H A D | test_energy_forces_stress.py | 40 stress_numer = calc.calculate_numerical_stress(atoms, d=0.0001, voigt=True)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/pw/ |
| H A D | test_si_stress.py | 31 s_numerical = si.calc.calculate_numerical_stress(si, 1e-5)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/xc/ |
| H A D | test_qna_stress.py | 43 s_numerical = atoms.calc.calculate_numerical_stress(atoms, 1e-5)
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/cp2k/ |
| H A D | test_cp2k_stress.py | 72 s_numerical = a.calc.calculate_numerical_stress(a, 1e-5)
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| /dports/science/py-ase/ase-3.22.0/ase/test/ |
| H A D | test_stress.py | 52 s_numerical = atoms.calc.calculate_numerical_stress(atoms, 1e-5)
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/ |
| H A D | test_dftd3.py | 150 s_numer = system.calc.calculate_numerical_stress(system, d=1e-4)
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | calculator.py | 805 def calculate_numerical_stress(self, atoms, d=1e-6, voigt=True): member in Calculator
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