How to use the pyxtal.molecule.PointGroupAnalyzer function in pyxtal
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qzhu2017 / PyXtal / examples / example_02_0D_LJ.py View on Github 
def parse_symmetry(pos):
mol = Molecule(['C']*len(pos), pos)
try:
symbol = PointGroupAnalyzer(mol).sch_symbol
except:
symbol = 'N/A'
return symboldef parse_symmetry(pos):
mol = Molecule(['C']*len(pos), pos)
try:
symbol = PointGroupAnalyzer(mol, tolerance=0.1).sch_symbol
except:
symbol = 'N/A'
return symboldef parse_symmetry(pos):
mol = Molecule(["C"] * len(pos), pos)
try:
symbol = PointGroupAnalyzer(mol, tolerance=0.1).sch_symbol
except:
symbol = "N/A"
return symboldef parse_symmetry(pos):
mol = Molecule(["C"] * len(pos), pos)
try:
symbol = PointGroupAnalyzer(mol, tolerance=0.1).sch_symbol
except:
symbol = "N/A"
return symboldef parse_symmetry(pos):
mol = Molecule(["C"] * len(pos), pos)
try:
symbol = PointGroupAnalyzer(mol, tolerance=0.1).sch_symbol
except:
symbol = "N/A"
return symbolpyxtal
Python code for generation of crystal structures based on symmetry constraints.
Package Health Score
75 / 100Popular pyxtal functions
- pyxtal.crystal.random_cluster
- pyxtal.crystal.random_crystal
- pyxtal.database.element.Element
- pyxtal.database.element.Element.number_from_specie
- pyxtal.lattice.Lattice
- pyxtal.molecular_crystal.molecular_crystal
- pyxtal.molecule.PointGroupAnalyzer
- pyxtal.msg.printx
- pyxtal.operations.apply_ops
- pyxtal.operations.distance_matrix
- pyxtal.operations.OperationAnalyzer
- pyxtal.operations.project_point
- pyxtal.operations.random_vector
- pyxtal.operations.SymmOp
- pyxtal.operations.SymmOp.from_rotation_and_translation
- pyxtal.operations.SymmOp.from_xyz_string
- pyxtal.symmetry.get_wyckoffs
- pyxtal.symmetry.Group
- pyxtal.symmetry.jk_from_i
- pyxtal.tolerance.Tol_matrix