![]() The keys of this dictionary will be integersĬonverted to strings. That it will not be possible to determine the primitive cell.įractional_occupancies ( bool) – If true, the resulting atoms object will be tagged equipped with aĭictionary \(occupancy\). A result of setting this flag to true, is Otherwise the sublattice translations are determined from setting 1 of Symmetry operations listed in the CIF file (seems to be the common Subtrans_included ( bool) – If true, sublattice translations are assumed to be included among the Primitive_cell ( bool) – If true, the primitive cell is built instead of the conventional cell. Populated with all tags in the corresponding cif data block. Store_tags ( bool) – If true, the info attribute of the returned Atoms object will be read_cif ( fileobj, index = -1, *, store_tags : bool = False, primitive_cell : bool = False, subtrans_included : bool = True, fractional_occupancies : bool = True, reader : str = 'ase' ) → Union ] ¶ Its contents will be used as magnetic moments.Īse.io.cif. If an array of the same length as the atoms object, ![]() Magnetic_moments – if None, no SPIN values are initialised. Precision – number of digits to which lattice and positions are printed If true, positions are printed as fractionalĬastep_cell – if provided, overrides the existing CastepCell object in Note that the “force_write” keywords has no effect currently. This allows to use the more generic write() Note that function has been altered in order to require a filedescriptor If the atoms object is a trajectory, it will ![]() This CASTEP export function write minimal information toĪ. write_castep_cell ( fd, atoms, positions_frac = False, force_write = False, precision = 6, magnetic_moments = None, castep_cell = None ) ¶ Will be stored in the atoms.calc attribute.īy default, the Castep calculator will be tolerant and in the absence of aĬastep_keywords.json file it will just accept all keywords that aren’tĪutomatically parsed. cell file and return an atoms object.Īny value found that does not fit the atoms API read_castep_cell ( fd, index = None, calculator_args = ) ¶ Wrap atom positions to cell before writingĪse.io.castep. NOT AN ARRAY OF VELOCITIES, but the legacy version ofĪ string to be added to the header of the file If True add the atomic velocity vectors to the file List of geometric constraints as defined in: If True use fractional coordinates instead of Cartesian coordinates Writes the atoms positions and constraints (only FixAtoms is write_aims ( fd, atoms, scaled = False, geo_constrain = False, write_velocities = False, velocities = False, ghosts = None, info_str = None, wrap = False ) ¶ Include that information in ase.io.aims. If geometric constraint (symmetry parameters) are in the file Reads unitcell, atom positions and constraints from read_aims ( fd, apply_constraints = True ) ¶
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