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Searched refs:UnitCellFilter (Results 1 – 10 of 10) sorted by relevance

/dports/science/py-ase/ase-3.22.0/ase/optimize/precon/
H A Dfire.py4 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):
H A Dlbfgs.py8 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):
/dports/science/py-ase/ase-3.22.0/ase/test/calculator/lammpsrun/
H A Dtest_NaCl_minimize.py5 from ase.constraints import UnitCellFilter
50 ucf = UnitCellFilter(nacl)
/dports/science/py-ase/ase-3.22.0/ase/test/precon/
H A Dtest_unitcellfilter.py7 from ase.constraints import UnitCellFilter, ExpCellFilter
19 ucf = UnitCellFilter(cu, constant_volume=True)
H A Dtest_precon_assembly.py5 from ase.constraints import FixAtoms, UnitCellFilter
31 return UnitCellFilter(atoms), bonds
/dports/science/py-ase/ase-3.22.0/ase/test/calculator/cp2k/
H A Dtest_cp2k_stress.py10 from ase.constraints import UnitCellFilter
81 opt = MDMin(UnitCellFilter(a), dt=0.01)
/dports/science/py-ase/ase-3.22.0/ase/test/
H A Dtest_stress.py5 from ase.constraints import UnitCellFilter
61 opt = BFGS(UnitCellFilter(atoms))
/dports/science/py-ase/ase-3.22.0/ase/test/constraints/
H A Dtest_fix_symmetry.py10 from ase.constraints import UnitCellFilter, ExpCellFilter
73 @pytest.fixture(params=[UnitCellFilter, ExpCellFilter])
/dports/science/py-ase/ase-3.22.0/ase/cli/
H A Drun.py8 from ase.constraints import FixAtoms, UnitCellFilter
162 optimizer = LBFGS(UnitCellFilter(atoms), logfile=logfile)
/dports/science/py-ase/ase-3.22.0/ase/
H A Dconstraints.py2260 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)