Modules

List of all Methods

workgraph_collections.cp2k.eos.all_scf(structures, scf_inputs)

Run the scf calculation for each structure.

workgraph_collections.cp2k.eos.eos_workgraph(structure: StructureData = None, code: Code = None, scales: list = None, parameters: dict = None, basis_pseudo_files: dict = None, metadata: dict = None)

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

workgraph_collections.cp2k.xps.run_scf(structure, code: Code = None, parameters: dict = None, basis_pseudo_files: dict = None, core_hole_pseudos: dict = None, core_hole_treatment: str = 'xch', is_molecule: bool = None, metadata: dict = None, **marked_structures)

workgraph_collections.cp2k.xps.xps_workgraph(structure: StructureData = None, code: Code = None, atoms_list: list = None, element_list: list = None, parameters: dict = None, basis_pseudo_files: dict = None, core_hole_pseudos: dict = None, core_hole_treatment: str = 'xch', correction_energies: dict = None, is_molecule: bool = None, metadata: dict = None)

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