inout

aims functions

inout.aims.read_input_lines(structure_file: str) → tuple[source]

Parser function to read FHI-aims input file.

Parameters

structure_file (str) – Path of FHI-aims input file

Returns

A standardized set of data that defines a crystal structure such as lattice_matrix and atom_type

Return type

tuple

inout.aims.read_output_lines(force_file: str, num_super_atom: int) → numpy.ndarray[source]

Parser function to read FHI-aims output file in which the atomic forces are written.

Parameters

  • force_file (str) – Path of FHI-aims output file

  • num_super_atom (int) – The number of atoms in super cell

Returns

A standardized atomic forces, _force_matrix

Return type

np.ndarray[float]

inout.aims.write_input_lines(unit_cell, comment: str) → List[str][source]

Parser function to write FHI-aims input file.

Parameters

  • unit_cell (core.UnitCell) – Instance of UnitCell class

  • comment (str) – Comment to display in FHI-aims input file

Returns

List of each line of FHI-aims input file

Return type

List[str]

espresso functions

inout.espresso.read_input_lines(structure_file: str) → tuple[source]

Parser function to read Quantum ESPRESSO input file.

Parameters

structure_file (str) – Path of Quantum ESPRESSO input file

Returns

A standardized set of data that defines a crystal structure such as lattice_matrix and atom_type

Return type

tuple

inout.espresso.read_output_lines(force_file: str, num_super_atom: int) → numpy.ndarray[source]

Parser function to read Quantum ESPRESSO output file in which the atomic forces are written.

Parameters

  • force_file (str) – Path of Quantum ESPRESSO output file

  • num_super_atom (int) – The number of atoms in super cell

Returns

A standardized atomic forces, _force_matrix

Return type

np.ndarray[float]

inout.espresso.write_input_lines(unit_cell, comment: str) → List[str][source]

Parser function to write Quantum ESPRESSO input file.

Parameters

  • unit_cell (core.UnitCell) – Instance of UnitCell class

  • comment (str) – Comment to display in Quantum ESPRESSO input file

Returns

List of each line of Quantum ESPRESSO input file

Return type

List[str]

vasp functions

inout.vasp.read_input_lines(structure_file: str) → tuple[source]

Parser function to read VASP input file.

Parameters

structure_file (str) – Path of VASP input file

Returns

A standardized set of data that defines a crystal structure such as lattice_matrix and atom_type

Return type

tuple

inout.vasp.read_output_lines(force_file: str, num_super_atom: int) → numpy.ndarray[source]

Parser function to read VASP output file in which the atomic forces are written.

Parameters

  • force_file (str) – Path of VASP output file

  • num_super_atom (int) – The number of atoms in super cell

Returns

A standardized atomic forces, _force_matrix

Return type

np.ndarray[float]

inout.vasp.write_input_lines(unit_cell, comment: str) → List[str][source]

Parser function to write VASP input file.

Parameters

  • unit_cell (core.UnitCell) – Instance of UnitCell class

  • comment (str) – Comment to display in VASP input file

Returns

List of each line of VASP input file

Return type

List[str]