Searched refs:UnitCellFilter (Results 1 – 10 of 10) sorted by relevance
/dports/science/py-ase/ase-3.22.0/ase/optimize/precon/ |
H A D | fire.py | 4 from ase.constraints import UnitCellFilter 45 atoms = UnitCellFilter(atoms) 159 if isinstance(self.atoms, UnitCellFilter): 172 if isinstance(self.atoms, UnitCellFilter): 187 if isinstance(self.atoms, UnitCellFilter):
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H A D | lbfgs.py | 8 from ase.constraints import UnitCellFilter 125 atoms = UnitCellFilter(atoms) 370 if isinstance(self.atoms, UnitCellFilter): 385 if isinstance(self.atoms, UnitCellFilter): 400 if isinstance(self.atoms, UnitCellFilter):
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/dports/science/py-ase/ase-3.22.0/ase/test/calculator/lammpsrun/ |
H A D | test_NaCl_minimize.py | 5 from ase.constraints import UnitCellFilter 50 ucf = UnitCellFilter(nacl)
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/dports/science/py-ase/ase-3.22.0/ase/test/precon/ |
H A D | test_unitcellfilter.py | 7 from ase.constraints import UnitCellFilter, ExpCellFilter 19 ucf = UnitCellFilter(cu, constant_volume=True)
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H A D | test_precon_assembly.py | 5 from ase.constraints import FixAtoms, UnitCellFilter 31 return UnitCellFilter(atoms), bonds
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/dports/science/py-ase/ase-3.22.0/ase/test/calculator/cp2k/ |
H A D | test_cp2k_stress.py | 10 from ase.constraints import UnitCellFilter 81 opt = MDMin(UnitCellFilter(a), dt=0.01)
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/dports/science/py-ase/ase-3.22.0/ase/test/ |
H A D | test_stress.py | 5 from ase.constraints import UnitCellFilter 61 opt = BFGS(UnitCellFilter(atoms))
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/dports/science/py-ase/ase-3.22.0/ase/test/constraints/ |
H A D | test_fix_symmetry.py | 10 from ase.constraints import UnitCellFilter, ExpCellFilter 73 @pytest.fixture(params=[UnitCellFilter, ExpCellFilter])
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/dports/science/py-ase/ase-3.22.0/ase/cli/ |
H A D | run.py | 8 from ase.constraints import FixAtoms, UnitCellFilter 162 optimizer = LBFGS(UnitCellFilter(atoms), logfile=logfile)
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/dports/science/py-ase/ase-3.22.0/ase/ |
H A D | constraints.py | 2260 class UnitCellFilter(Filter): class 2474 class ExpCellFilter(UnitCellFilter): 2594 UnitCellFilter.__init__(self, atoms, mask, cell_factor, 2602 pos = UnitCellFilter.get_positions(self) 2611 UnitCellFilter.set_positions(self, new2, **kwargs) 2614 forces = UnitCellFilter.get_forces(self, **kwargs)
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