Modules

List of all Methods

workgraph_collections.ase.espresso.base.dos_calculator(command: str = 'dos.x', input_data: dict = None) → dict

Run a dos calculation.

workgraph_collections.ase.espresso.base.pp_calculator(command: str = 'pp.x', input_data: dict = None) → dict

Run a pp calculation.

workgraph_collections.ase.espresso.base.projwfc_calculator(command: str = 'projwfc.x', input_data: dict = None) → dict

Run a projwfc calculation.

workgraph_collections.ase.espresso.base.pw_calculator(atoms: Atoms, pseudopotentials: dict, kpts: list = None, kspacing: float = None, command: str = 'pw.x', input_data: dict = None, pseudo_dir: str = './pseudopotentials', calculation: str = None) → dict

Run a Quantum Espresso calculation on the given atoms object.

workgraph_collections.ase.espresso.base.vibrations(atoms: Atoms, pseudopotentials: dict, kpts: list = None, kspacing: float = None, command: str = 'pw.x', input_data: dict = None, pseudo_dir: str = './pseudopotentials', indices: list = None) → dict

Run a vibrational analysis on the given atoms object.

workgraph_collections.ase.espresso.base.xspectra_calculator(command: str = 'xspectra.x', input_data: dict = None, kpts: list = None, koffset: list = None) → dict

Run a xspectra calculation.

workgraph_collections.ase.espresso.atomization_energy.atomization_energy(atom: Atoms = None, molecule: Atoms = None)

Workgraph for atomization energy calculation using Espresso calculator.

workgraph_collections.ase.espresso.atomization_energy.calc_atomization_energy(molecule, molecule_output, atom_output)

workgraph_collections.ase.espresso.eos.all_scf(scaled_atoms, scf_inputs)

Run the scf calculation for each atoms.

workgraph_collections.ase.espresso.eos.eos_workgraph(atoms: Atoms = None, command: str = 'pw.x', computer: str = 'localhost', scales: list = None, pseudopotentials: dict = None, pseudo_dir: str = None, kpts: list = None, input_data: dict = None, metadata: dict = None, run_relax: bool = True)

Workgraph for EOS calculation. 1. Get the scaled atoms. 2. Run the SCF calculation for each scaled atoms. 3. Fit the EOS.

workgraph_collections.ase.espresso.elastic.elastic_workgraph(atoms: Atoms = None, command: str = 'pw.x', computer: str = 'localhost', norm_strains: list = [-0.01, -0.005, 0.005, 0.01], shear_strains: list = [-0.06, -0.03, 0.03, 0.06], symmetry: bool = True, pseudopotentials: dict = None, pseudo_dir: str = None, kpts: list = None, input_data: dict = None, metadata: dict = None, run_relax: bool = True)

Workgraph for elastic calculation. 1. Get the deformed atoms. 2. Run the relax calculation for each deformed atoms. 3. Fit the elastic.

workgraph_collections.ase.espresso.elastic.fit_elastic_constants(atoms: Atoms, deformed_structure_set: DeformedStructureSet, relax_results: dict, symmetry: bool = True)

Fit the elastic constants.

workgraph_collections.ase.espresso.elastic.get_deformed_structure_set(atoms: Atoms, norm_strains: list, shear_strains: list, symmetry: bool = True) → DeformedStructureSet

Get the deformed structure set.

workgraph_collections.ase.espresso.elastic.run_relaxation(deformed_structure_set: DeformedStructureSet, relax_inputs: dict) → WorkGraph

Run relaxation for each deformed structure.

workgraph_collections.ase.espresso.bands.bands_workgraph(atoms: Atoms = None, pw_command: str = 'pw.x', inputs: dict = None, pseudopotentials: dict = None, pseudo_dir: str = '.', nkpoints: int = None, density: int = None, kpoints_path: str = None, scf_parent_folder: RemoteData = None, run_scf: bool = True, run_relax: bool = False)

Generate BandsStructure WorkGraph.

workgraph_collections.ase.espresso.bands.find_kpoint_path(atoms: Atoms, path: str = None, npoints: int = None, density: int = None)

Find kpoint path for band structure calculation.

workgraph_collections.ase.espresso.pdos.pdos_workgraph(atoms: Atoms = None, pw_command: str = 'pw.x', dos_command: str = 'dos.x', projwfc_command: str = 'projwfc.x', inputs: dict = None, pseudopotentials: dict = None, pseudo_dir: str = '.', scf_parent_folder: RemoteData = None, run_scf: bool = True, run_relax: bool = False)

Generate PdosWorkGraph.

workgraph_collections.ase.espresso.bader.bader_workgraph(atoms: Atoms = None, pw_command: str = 'pw.x', pp_command: str = 'dos.x', bader_command: str = 'bader.x', computer: str = 'localhost', inputs: dict = None, pseudopotentials: dict = None, pseudo_dir: str = '.')

Generate PdosWorkGraph.

workgraph_collections.ase.espresso.xps.run_scf(marked_atoms: dict, command: str = None, computer: str = None, input_data: dict = None, kpts: list = None, pseudopotentials: dict = None, pseudo_dir: str = None, core_hole_pseudos: dict = None, core_hole_treatment: str = 'xch', is_molecule: bool = None, metadata: dict = None) → WorkGraph

Run the scf calculation for each atoms.

workgraph_collections.ase.espresso.xps.xps_workgraph(atoms: Atoms = None, atoms_list: list = None, element_list: list = None, scf_inputs: str = None, corrections: dict = None, metadata: dict = None, run_relax: bool = False)

Workgraph for XPS calculation. 1. Get the marked atoms. 2. Run the SCF calculation for for ground state, and each marked atoms with core hole pseudopotentials. 3. Calculate the binding energy.