diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index afab926..231984b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -23,7 +23,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v2 with: - python-version: '3.8' + python-version: '3.9' - name: Install python dependencies run: pip install -e .[pre-commit,tests] @@ -40,7 +40,7 @@ jobs: strategy: matrix: - python-version: ['3.8', '3.9'] + python-version: ['3.9'] services: rabbitmq: diff --git a/docs/source/conf.py b/docs/source/conf.py index fa3702d..e11e70e 100755 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -17,14 +17,14 @@ # Load the dummy profile even if we are running locally, this way the documentation will succeed even if the current # default profile of the AiiDA installation does not use a Django backend. -from aiida.manage.configuration import load_documentation_profile +from aiida.manage.configuration import Profile, load_profile # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. import aiida_quantumespresso_hp -load_documentation_profile() +load_profile(Profile('docs', {'process_control': {}, 'storage': {}})) # -- Project information ----------------------------------------------------- diff --git a/pyproject.toml b/pyproject.toml index 47ad3fc..71244cc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -18,7 +18,6 @@ classifiers = [ 'Operating System :: POSIX :: Linux', 'Operating System :: MacOS :: MacOS X', 'Programming Language :: Python', - 'Programming Language :: Python :: 3.8', 'Programming Language :: Python :: 3.9', 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', @@ -26,8 +25,8 @@ classifiers = [ keywords = ['aiida', 'workflows'] requires-python = '>=3.8' dependencies = [ - 'aiida-core~=2.2', - 'aiida-quantumespresso~=4.3', + 'aiida-core>=2.3.0', + 'aiida-quantumespresso>=4.8.0', ] [project.urls] @@ -49,7 +48,7 @@ docs = [ ] pre-commit = [ 'pre-commit~=2.17', - 'pylint~=2.12.2', + 'pylint~=2.17.2', 'pylint-aiida~=0.1.1', 'toml' ] diff --git a/src/aiida_quantumespresso_hp/calculations/functions/structure_relabel_kinds.py b/src/aiida_quantumespresso_hp/calculations/functions/structure_relabel_kinds.py index 0c547e6..d175d5e 100644 --- a/src/aiida_quantumespresso_hp/calculations/functions/structure_relabel_kinds.py +++ b/src/aiida_quantumespresso_hp/calculations/functions/structure_relabel_kinds.py @@ -64,7 +64,10 @@ def structure_relabel_kinds( new_magnetization[kind_name] = old_magnetization[site['kind']] site = sites[index] - relabeled.append_atom(position=site.position, symbols=symbol, name=kind_name) + try: + relabeled.append_atom(position=site.position, symbols=symbol, name=kind_name) + except ValueError as exc: + raise ValueError('cannot distinguish kinds with the given Hubbard input configuration') from exc # Now add the non-Hubbard sites for site in sites[len(relabeled.sites):]: diff --git a/src/aiida_quantumespresso_hp/calculations/hp.py b/src/aiida_quantumespresso_hp/calculations/hp.py index e5b9258..53836a8 100644 --- a/src/aiida_quantumespresso_hp/calculations/hp.py +++ b/src/aiida_quantumespresso_hp/calculations/hp.py @@ -211,17 +211,17 @@ def filename_output_hubbard(cls): # pylint: disable=no-self-argument return f'{cls.prefix}.Hubbard_parameters.dat' @classproperty - def filename_input_hubbard_parameters(cls): # pylint: disable=no-self-argument,invalid-name, no-self-use + def filename_input_hubbard_parameters(cls): # pylint: disable=no-self-argument,invalid-name """Return the relative input filename for Hubbard parameters, for QuantumESPRESSO version below 7.1.""" return 'parameters.in' @classproperty - def filename_output_hubbard_dat(cls): # pylint: disable=no-self-argument,invalid-name, no-self-use + def filename_output_hubbard_dat(cls): # pylint: disable=no-self-argument,invalid-name """Return the relative input filename for generalised Hubbard parameters, for QuantumESPRESSO v.7.2 onwards.""" return 'HUBBARD.dat' @classproperty - def dirname_output(cls): # pylint: disable=no-self-argument, no-self-use + def dirname_output(cls): # pylint: disable=no-self-argument """Return the relative directory name that contains raw output data.""" return 'out' diff --git a/src/aiida_quantumespresso_hp/parsers/hp.py b/src/aiida_quantumespresso_hp/parsers/hp.py index 74bb691..3028d2a 100644 --- a/src/aiida_quantumespresso_hp/parsers/hp.py +++ b/src/aiida_quantumespresso_hp/parsers/hp.py @@ -5,7 +5,7 @@ from aiida import orm from aiida.common import exceptions from aiida.parsers import Parser -import numpy +import numpy as np from aiida_quantumespresso_hp.calculations.hp import HpCalculation @@ -114,8 +114,8 @@ def parse_stdout(self): parsed_data, logs = parse_raw_output(stdout) except Exception: # pylint: disable=broad-except return self.exit_codes.ERROR_OUTPUT_STDOUT_PARSE - else: - self.out('parameters', orm.Dict(parsed_data)) + + self.out('parameters', orm.Dict(parsed_data)) # If the stdout was incomplete, most likely the job was interrupted before it could cleanly finish, so the # output files are most likely corrupt and cannot be restarted from @@ -202,17 +202,38 @@ def parse_hubbard_dat(self, folder_path): :return: optional exit code in case of an error """ + from aiida_quantumespresso.common.hubbard import Hubbard from aiida_quantumespresso.utils.hubbard import HubbardUtils filename = HpCalculation.filename_output_hubbard_dat filepath = os.path.join(folder_path, filename) hubbard_structure = self.node.inputs.hubbard_structure.clone() + + intersites = None + if 'settings' in self.node.inputs: + if 'radial_analysis' in self.node.inputs.settings.get_dict(): + kwargs = self.node.inputs.settings.dict.radial_analysis + intersites = HubbardUtils(hubbard_structure).get_intersites_list(**kwargs) + hubbard_structure.clear_hubbard_parameters() hubbard_utils = HubbardUtils(hubbard_structure) hubbard_utils.parse_hubbard_dat(filepath=filepath) - self.out('hubbard_structure', hubbard_utils.hubbard_structure) + if intersites is None: + self.out('hubbard_structure', hubbard_utils.hubbard_structure) + else: + hubbard_list = np.array(hubbard_utils.hubbard_structure.hubbard.to_list(), dtype='object') + parsed_intersites = hubbard_list[:, [0, 2, 5]].tolist() + selected_indices = [] + + for i, intersite in enumerate(parsed_intersites): + if intersite in intersites: + selected_indices.append(i) + + hubbard = Hubbard.from_list(hubbard_list[selected_indices]) + hubbard_structure.hubbard = hubbard + self.out('hubbard_structure', hubbard_structure) def get_hubbard_structure(self): """Set in output an ``HubbardStructureData`` with standard Hubbard U formulation.""" @@ -264,7 +285,7 @@ def parse_chi_content(self, handle): for matrix_name in ('chi0', 'chi'): matrix_block = blocks[matrix_name] matrix_data = data[matrix_block[0]:matrix_block[1]] - matrix = numpy.array(self.parse_hubbard_matrix(matrix_data)) + matrix = np.array(self.parse_hubbard_matrix(matrix_data)) result[matrix_name] = matrix return result @@ -377,4 +398,4 @@ def parse_hubbard_matrix(data): if row: matrix.append(row) - return numpy.array(matrix) + return np.array(matrix) diff --git a/src/aiida_quantumespresso_hp/workflows/hubbard.py b/src/aiida_quantumespresso_hp/workflows/hubbard.py index d517163..aaf2bd2 100644 --- a/src/aiida_quantumespresso_hp/workflows/hubbard.py +++ b/src/aiida_quantumespresso_hp/workflows/hubbard.py @@ -120,6 +120,8 @@ def define(cls, spec): spec.input('skip_relax_iterations', valid_type=orm.Int, required=False, validator=validate_positive, help=('The number of iterations for skipping the `relax` ' 'step without performing check on parameters convergence.')) + spec.input('radial_analysis', valid_type=orm.Dict, required=False, + help='If specified, it performs a nearest neighbour analysis and feed the radius to hp.x') spec.input('relax_frequency', valid_type=orm.Int, required=False, validator=validate_positive, help='Integer value referring to the number of iterations to wait before performing the `relax` step.') spec.expose_inputs(PwRelaxWorkChain, namespace='relax', @@ -171,6 +173,9 @@ def define(cls, spec): spec.exit_code(330, 'ERROR_FAILED_TO_DETERMINE_PSEUDO_POTENTIAL', message='Failed to determine the correct pseudo potential after the structure changed its kind names.') + spec.exit_code(340, 'ERROR_RELABELLING_KINDS', + message='Failed to determine the kind names during the relabelling.') + spec.exit_code(401, 'ERROR_SUB_PROCESS_FAILED_RECON', message='The reconnaissance PwBaseWorkChain sub process failed') spec.exit_code(402, 'ERROR_SUB_PROCESS_FAILED_RELAX', @@ -258,6 +263,7 @@ def get_builder_from_protocol( builder.hubbard = hubbard builder.tolerance_onsite = orm.Float(inputs['tolerance_onsite']) builder.tolerance_intersite = orm.Float(inputs['tolerance_intersite']) + builder.radial_analysis = orm.Dict(inputs['radial_analysis']) builder.max_iterations = orm.Int(inputs['max_iterations']) builder.meta_convergence = orm.Bool(inputs['meta_convergence']) builder.clean_workdir = orm.Bool(inputs['clean_workdir']) @@ -428,9 +434,13 @@ def relabel_hubbard_structure(self, workchain) -> None: if not is_intersite_hubbard(workchain.outputs.hubbard_structure.hubbard): for site in workchain.outputs.hubbard.dict.sites: if not site['type'] == site['new_type']: - result = structure_relabel_kinds( - self.ctx.current_hubbard_structure, workchain.outputs.hubbard, self.ctx.current_magnetic_moments - ) + try: + result = structure_relabel_kinds( + self.ctx.current_hubbard_structure, workchain.outputs.hubbard, + self.ctx.current_magnetic_moments + ) + except ValueError: + return self.exit_codes.ERROR_RELABELLING_KINDS self.ctx.current_hubbard_structure = result['hubbard_structure'] if self.ctx.current_magnetic_moments is not None: self.ctx.current_magnetic_moments = result['starting_magnetization'] @@ -552,12 +562,25 @@ def recon_scf(self): bands = workchain.outputs.output_band parameters = workchain.outputs.output_parameters.get_dict() - # number_electrons = parameters['number_of_electrons'] - # is_insulator, _ = find_bandgap(bands, number_electrons=number_electrons) + fermi_energy = parameters['fermi_energy'] - is_insulator, _ = find_bandgap(bands, fermi_energy=fermi_energy) + number_electrons = parameters['number_of_electrons'] + + # Due to uncertainty in the prediction of the fermi energy, we try + # both options of this function. If one of the two give an insulating + # state as a result, we then set fixed occupation as it is likely that + # hp.x would crash otherwise. + is_insulator_1, _ = find_bandgap(bands, fermi_energy=fermi_energy) - if is_insulator: + # I am not sure, but I think for some materials, e.g. having anti-ferromagnetic + # ordering, the following function would crash for some reason, possibly due + # to the format of the BandsData. To double check if actually needed. + try: + is_insulator_2, _ = find_bandgap(bands, number_electrons=number_electrons) + except: # pylint: disable=bare-except + is_insulator_2 = False + + if is_insulator_1 or is_insulator_2: self.report('after relaxation, system is determined to be an insulator') self.ctx.is_insulator = True else: @@ -569,6 +592,23 @@ def run_hp(self): workchain = self.ctx.workchains_scf[-1] inputs = AttributeDict(self.exposed_inputs(HpWorkChain, namespace='hubbard')) + + if 'radial_analysis' in self.inputs: + kwargs = self.inputs.radial_analysis.get_dict() + hubbard_utils = HubbardUtils(self.ctx.current_hubbard_structure) + num_neigh = hubbard_utils.get_max_number_of_neighbours(**kwargs) + + parameters = inputs.hp.parameters.get_dict() + parameters['INPUTHP']['num_neigh'] = num_neigh + + settings = {'radial_analysis': self.inputs.radial_analysis.get_dict()} + if 'settings' in inputs.hp: + settings = inputs.hp.settings.get_dict() + settings['radial_analysis'] = self.inputs.radial_analysis.get_dict() + + inputs.hp.parameters = orm.Dict(parameters) + inputs.hp.settings = orm.Dict(settings) + inputs.clean_workdir = self.inputs.clean_workdir inputs.hp.parent_scf = workchain.outputs.remote_folder inputs.hp.hubbard_structure = self.ctx.current_hubbard_structure @@ -577,7 +617,7 @@ def run_hp(self): running = self.submit(HpWorkChain, **inputs) self.report(f'launching HpWorkChain<{running.pk}> iteration #{self.ctx.iteration}') - return ToContext(workchains_hp=append_(running)) + self.to_context(**{'workchains_hp': append_(running)}) def inspect_hp(self): """Analyze the last completed HpWorkChain. @@ -619,6 +659,9 @@ def check_convergence(self): self.ctx.current_hubbard_structure = workchain.outputs.hubbard_structure self.relabel_hubbard_structure(workchain) + # if not self.should_check_convergence(): + # return + if not len(ref_params) == len(new_params): self.report('The new and old Hubbard parameters have different lenghts. Assuming to be at the first cycle.') return @@ -634,7 +677,7 @@ def check_convergence(self): new = np.array(new_onsites, dtype='object') diff = np.abs(old[:, 4] - new[:, 4]) - if (diff > self.inputs.tolerance_onsite).all(): + if (diff > self.inputs.tolerance_onsite).any(): check_onsites = False self.report(f'Hubbard onsites parameters are not converged. Max difference is {diff.max()}.') @@ -644,7 +687,7 @@ def check_convergence(self): new = np.array(new_intersites, dtype='object') diff = np.abs(old[:, 4] - new[:, 4]) - if (diff > self.inputs.tolerance_intersite).all(): + if (diff > self.inputs.tolerance_intersite).any(): check_onsites = False self.report(f'Hubbard intersites parameters are not converged. Max difference is {diff.max()}.') @@ -659,7 +702,7 @@ def run_results(self): if self.ctx.is_converged: self.report(f'Hubbard parameters self-consistently converged in {self.ctx.iteration} iterations') else: - self.report(f'Hubbard parameters did not converge at the last iteration #{self.ctx.iteration}.') + self.report(f'Hubbard parameters did not converged at the last iteration #{self.ctx.iteration}.') return self.exit_codes.ERROR_CONVERGENCE_NOT_REACHED.format(iteration=self.ctx.iteration) def should_clean_workdir(self): diff --git a/src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml b/src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml index cb32044..d477234 100644 --- a/src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml +++ b/src/aiida_quantumespresso_hp/workflows/protocols/hubbard.yaml @@ -4,6 +4,14 @@ default_inputs: meta_convergence: True tolerance_onsite: 0.1 tolerance_intersite: 0.01 + radial_analysis: + nn_finder: 'crystal' + nn_inputs: + distance_cutoffs: null # in Angstrom + x_diff_weight: 0 + porous_adjustment: False + radius_max: 10.0 # in Angstrom + thr: 0.01 # in Angstrom scf: kpoints_distance: 0.4 diff --git a/tests/conftest.py b/tests/conftest.py index 84a2943..781e2df 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -58,7 +58,7 @@ def _fixture_code(entry_point_name): try: return load_code(label=label) - except exceptions.NotExistent: + except (exceptions.NotExistent, exceptions.MultipleObjectsError): return InstalledCode( label=label, computer=fixture_localhost, @@ -377,7 +377,7 @@ def _generate_structure(structure_id=None): def generate_hubbard_structure(generate_structure): """Return a `HubbardStructureData` representing bulk silicon.""" - def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5): + def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5, u_o_value=1e-5): """Return a `StructureData` representing bulk silicon.""" from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData @@ -386,9 +386,12 @@ def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5): if only_u: hubbard_structure.initialize_onsites_hubbard('Co', '3d', u_value) + hubbard_structure.initialize_onsites_hubbard('O', '2p', u_o_value) else: hubbard_structure.initialize_onsites_hubbard('Co', '3d', u_value) + hubbard_structure.initialize_onsites_hubbard('O', '2p', u_o_value) hubbard_structure.initialize_intersites_hubbard('Co', '3d', 'O', '2p', v_value) + hubbard_structure.initialize_intersites_hubbard('O', '2p', 'Co', '3d', u_o_value) return hubbard_structure @@ -494,6 +497,8 @@ def generate_inputs_hubbard(generate_inputs_pw, generate_inputs_hp, generate_hub def _generate_inputs_hubbard(hubbard_structure=None): """Generate default inputs for a `SelfConsistentHubbardWorkChain.""" + from aiida.orm import Bool + hubbard_structure = hubbard_structure or generate_hubbard_structure() inputs_pw = generate_inputs_pw(structure=hubbard_structure) inputs_relax = generate_inputs_pw(structure=hubbard_structure) @@ -508,6 +513,7 @@ def _generate_inputs_hubbard(hubbard_structure=None): inputs_hp.pop('parent_scf') inputs = { + 'meta_convergence': Bool(True), 'hubbard_structure': hubbard_structure, 'relax': { 'base': { diff --git a/tests/fixtures/structures/MnCoS.cif b/tests/fixtures/structures/MnCoS.cif new file mode 100644 index 0000000..2d2b5c4 --- /dev/null +++ b/tests/fixtures/structures/MnCoS.cif @@ -0,0 +1,28 @@ +data_image0 +_chemical_formula_structural MnCoS +_chemical_formula_sum "Mn1 Co1 S1" +_cell_length_a 4.02254 +_cell_length_b 4.02254 +_cell_length_c 4.02254 +_cell_angle_alpha 60 +_cell_angle_beta 60 +_cell_angle_gamma 60 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mn Mn1 1.0 0.00000 0.00000 0.00000 1.0000 + Co Co1 1.0 0.75000 0.75000 0.75000 1.0000 + S S1 1.0 0.50000 0.50000 0.50000 1.0000 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat new file mode 100644 index 0000000..7b250a8 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat @@ -0,0 +1,24 @@ +# Copy this data in the pw.x input file for DFT+Hubbard calculations +HUBBARD {ortho-atomic} +V Mn-3d Mn-3d 1 1 5.3443 +V Mn-3d Co-3d 1 14 0.4967 +V Mn-3d Co-3d 1 8 0.4967 +V Mn-3d Co-3d 1 5 0.4967 +V Mn-3d Co-3d 1 32 0.4967 +V Mn-3d S-3p 1 42 0.0256 +V Mn-3d S-3p 1 36 0.0256 +V Mn-3d S-3p 1 18 0.0256 +V Mn-3d S-3p 1 33 0.0256 +V Mn-3d S-3p 1 15 0.0256 +V Mn-3d S-3p 1 9 0.0256 +V Co-3d Co-3d 2 2 6.6772 +V Co-3d Mn-3d 2 79 0.4967 +V Co-3d S-3p 2 45 0.1165 +V Co-3d S-3p 2 69 0.1165 +V Co-3d S-3p 2 51 0.1165 +V Co-3d Mn-3d 2 76 0.4967 +V Co-3d Mn-3d 2 70 0.4967 +V Co-3d Mn-3d 2 52 0.4967 +V Co-3d S-3p 2 3 0.1165 +V Co-3d Co-3d 2 17 0.0948 +V Co-3d Co-3d 2 44 0.0948 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat new file mode 100644 index 0000000..d60b755 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat @@ -0,0 +1,5073 @@ + + =-------------------------------------------------------------------------------= + + Hubbard U parameters: + + site n. type label spin new_type new_label manifold Hubbard U (eV) + 1 2 Mn 1 2 Mn 3d 5.3443 + 2 1 Co 1 1 Co 3d 6.6772 + 3 3 S 0 3 S 3p 3.1641 + + =-------------------------------------------------------------------------------= + + + Hubbard V parameters: + (adapted for a supercell 3x3x3) + + Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV) + + 1 Mn 1 Mn 0.000000 5.3443 + 1 Mn 14 Co 4.451418 0.4967 + 1 Mn 8 Co 4.451418 0.4967 + 1 Mn 5 Co 4.451418 0.4967 + 1 Mn 32 Co 4.451418 0.4967 + 1 Mn 42 S 5.140055 0.0256 + 1 Mn 36 S 5.140055 0.0256 + 1 Mn 18 S 5.140055 0.0256 + 1 Mn 33 S 5.140055 0.0256 + 1 Mn 15 S 5.140055 0.0256 + 1 Mn 9 S 5.140055 0.0256 + 1 Mn 43 Mn 7.269136 -0.0439 + 1 Mn 25 Mn 7.269136 -0.0439 + 1 Mn 16 Mn 7.269136 -0.0439 + 1 Mn 67 Mn 7.269136 -0.0439 + 1 Mn 64 Mn 7.269136 -0.0439 + 1 Mn 49 Mn 7.269136 -0.0439 + 1 Mn 46 Mn 7.269136 -0.0439 + 1 Mn 40 Mn 7.269136 -0.0439 + 1 Mn 34 Mn 7.269136 -0.0439 + 1 Mn 58 Mn 7.269136 -0.0439 + 1 Mn 37 Mn 7.269136 -0.0439 + 1 Mn 19 Mn 7.269136 -0.0439 + 1 Mn 41 Co 8.523817 -0.0257 + 1 Mn 35 Co 8.523817 -0.0257 + 1 Mn 17 Co 8.523817 -0.0257 + 1 Mn 57 S 8.902837 -0.0431 + 1 Mn 24 S 8.902837 -0.0407 + 1 Mn 12 S 8.902837 -0.0407 + 1 Mn 6 S 8.902837 -0.0407 + 1 Mn 3 S 8.902837 -0.0407 + 1 Mn 55 Mn 10.280110 -0.1085 + 1 Mn 22 Mn 10.280110 -0.1085 + 1 Mn 10 Mn 10.280110 -0.1085 + 1 Mn 73 Mn 10.280110 -0.1085 + 1 Mn 61 Mn 10.280110 -0.1085 + 1 Mn 28 Mn 10.280110 -0.1085 + 1 Mn 56 Co 11.202490 -0.0784 + 1 Mn 23 Co 11.202490 -0.0784 + 1 Mn 11 Co 11.202490 -0.0784 + 1 Mn 66 S 11.493513 -0.0641 + 1 Mn 60 S 11.493513 -0.0641 + 1 Mn 48 S 11.493513 -0.0641 + 1 Mn 39 S 11.493513 -0.0641 + 1 Mn 27 S 11.493513 -0.0641 + 1 Mn 21 S 11.493513 -0.0641 + 1 Mn 76 Mn 12.590512 -0.1215 + 1 Mn 70 Mn 12.590512 -0.1215 + 1 Mn 52 Mn 12.590512 -0.1215 + 1 Mn 31 Mn 12.590512 -0.1215 + 1 Mn 13 Mn 12.590512 -0.1215 + 1 Mn 7 Mn 12.590512 -0.1215 + 1 Mn 2 Co 13.354255 -0.1035 + 1 Mn 45 S 15.420165 -0.0443 + + 2 Co 2 Co 0.000000 6.6772 + 2 Co 79 Mn 4.451418 0.4967 + 2 Co 45 S 4.451418 0.1165 + 2 Co 69 S 4.451418 0.1165 + 2 Co 51 S 4.451418 0.1165 + 2 Co 76 Mn 4.451418 0.4967 + 2 Co 70 Mn 4.451418 0.4967 + 2 Co 52 Mn 4.451418 0.4967 + 2 Co 3 S 4.451418 0.1165 + 2 Co 17 Co 7.269136 0.0948 + 2 Co 44 Co 7.269136 0.0948 + 2 Co 65 Co 7.269136 0.0948 + 2 Co 47 Co 7.269136 0.0948 + 2 Co 41 Co 7.269136 0.0948 + 2 Co 26 Co 7.269136 0.0948 + 2 Co 68 Co 7.269136 0.0948 + 2 Co 50 Co 7.269136 0.0948 + 2 Co 35 Co 7.269136 0.0948 + 2 Co 59 Co 7.269136 0.0948 + 2 Co 38 Co 7.269136 0.0948 + 2 Co 20 Co 7.269136 0.0948 + 2 Co 54 S 8.523817 -0.0531 + 2 Co 39 S 8.523817 -0.0531 + 2 Co 21 S 8.523817 -0.0531 + 2 Co 78 S 8.523817 -0.0531 + 2 Co 66 S 8.523817 -0.0531 + 2 Co 60 S 8.523817 -0.0531 + 2 Co 49 Mn 8.523817 -0.0257 + 2 Co 75 S 8.523817 -0.0531 + 2 Co 72 S 8.523817 -0.0531 + 2 Co 63 S 8.523817 -0.0531 + 2 Co 48 S 8.523817 -0.0531 + 2 Co 30 S 8.523817 -0.0531 + 2 Co 27 S 8.523817 -0.0531 + 2 Co 67 Mn 8.523817 -0.0257 + 2 Co 43 Mn 8.523817 -0.0257 + 2 Co 56 Co 10.280110 -0.0591 + 2 Co 23 Co 10.280110 -0.0591 + 2 Co 11 Co 10.280110 -0.0591 + 2 Co 74 Co 10.280110 -0.0591 + 2 Co 62 Co 10.280110 -0.0591 + 2 Co 29 Co 10.280110 -0.0591 + 2 Co 61 Mn 11.202490 -0.0784 + 2 Co 28 Mn 11.202490 -0.0784 + 2 Co 36 S 11.202490 -0.0722 + 2 Co 18 S 11.202490 -0.0722 + 2 Co 73 Mn 11.202490 -0.0784 + 2 Co 42 S 11.202490 -0.0722 + 2 Co 77 Co 12.590512 -0.0565 + 2 Co 14 Co 12.590512 -0.0565 + 2 Co 71 Co 12.590512 -0.0565 + 2 Co 53 Co 12.590512 -0.0565 + 2 Co 32 Co 12.590512 -0.0565 + 2 Co 8 Co 12.590512 -0.0565 + 2 Co 81 S 13.354255 -0.0478 + 2 Co 12 S 13.354255 -0.0525 + 2 Co 57 S 13.354255 -0.0478 + 2 Co 24 S 13.354255 -0.0478 + 2 Co 1 Mn 13.354255 -0.1035 + + 3 S 3 S 0.000000 3.1641 + 3 S 41 Co 4.451418 0.1165 + 3 S 35 Co 4.451418 0.1165 + 3 S 17 Co 4.451418 0.1165 + 3 S 2 Co 4.451418 0.1165 + 3 S 76 Mn 5.140055 0.0256 + 3 S 70 Mn 5.140055 0.0256 + 3 S 67 Mn 5.140055 0.0256 + 3 S 52 Mn 5.140055 0.0256 + 3 S 49 Mn 5.140055 0.0256 + 3 S 43 Mn 5.140055 0.0256 + 3 S 66 S 7.269136 -0.0568 + 3 S 60 S 7.269136 -0.0568 + 3 S 48 S 7.269136 -0.0568 + 3 S 42 S 7.269136 -0.0568 + 3 S 39 S 7.269136 -0.0568 + 3 S 21 S 7.269136 -0.0568 + 3 S 18 S 7.269136 -0.0568 + 3 S 69 S 7.269136 -0.0568 + 3 S 51 S 7.269136 -0.0568 + 3 S 45 S 7.269136 -0.0568 + 3 S 36 S 7.269136 -0.0568 + 3 S 27 S 7.269136 -0.0568 + 3 S 65 Co 8.523817 -0.0531 + 3 S 59 Co 8.523817 -0.0531 + 3 S 56 Co 8.523817 -0.0531 + 3 S 38 Co 8.523817 -0.0531 + 3 S 26 Co 8.523817 -0.0531 + 3 S 14 Co 8.523817 -0.0531 + 3 S 32 Co 8.523817 -0.0531 + 3 S 20 Co 8.523817 -0.0531 + 3 S 11 Co 8.523817 -0.0531 + 3 S 47 Co 8.523817 -0.0531 + 3 S 23 Co 8.523817 -0.0531 + 3 S 8 Co 8.523817 -0.0531 + 3 S 79 Mn 8.902837 -0.0431 + 3 S 73 Mn 8.902837 -0.0431 + 3 S 61 Mn 8.902837 -0.0407 + 3 S 28 Mn 8.902837 -0.0407 + 3 S 1 Mn 8.902837 -0.0407 + 3 S 75 S 10.280110 -0.0117 + 3 S 63 S 10.280110 -0.0117 + 3 S 30 S 10.280110 -0.0117 + 3 S 57 S 10.280110 -0.0117 + 3 S 24 S 10.280110 -0.0117 + 3 S 12 S 10.280110 -0.0117 + 3 S 50 Co 11.202490 -0.0722 + 3 S 68 Co 11.202490 -0.0722 + 3 S 44 Co 11.202490 -0.0722 + 3 S 64 Mn 11.493513 -0.0641 + 3 S 58 Mn 11.493513 -0.0641 + 3 S 46 Mn 11.493513 -0.0641 + 3 S 37 Mn 11.493513 -0.0641 + 3 S 25 Mn 11.493513 -0.0641 + 3 S 19 Mn 11.493513 -0.0641 + 3 S 78 S 12.590512 -0.0149 + 3 S 15 S 12.590512 -0.0149 + 3 S 72 S 12.590512 -0.0149 + 3 S 54 S 12.590512 -0.0149 + 3 S 33 S 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a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat new file mode 100644 index 0000000..04d4379 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat @@ -0,0 +1,5 @@ + chi0 : + -0.270847692461309 + + chi : + -0.086463439940486 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in new file mode 100644 index 0000000..8648ec6 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in @@ -0,0 +1,9 @@ +&INPUTHP + conv_thr_chi = 1.0000000000d-06 + iverbosity = 2 + nq1 = 1 + nq2 = 1 + nq3 = 1 + outdir = 'out' + prefix = 'aiida' +/ diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out new file mode 100644 index 0000000..bfe7be4 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out @@ -0,0 +1,323 @@ + + Program HP v.7.2 starts on 20May2024 at 22: 5:43 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 32 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 32 + 507506 MiB available memory on the printing compute node when the environment starts + + + =---------------------------------------------------------------------------= + + Calculation of Hubbard parameters using the HP code based on DFPT + + Please cite the following papers when using this program: + + - HP code : Comput. Phys. Commun. 279, 108455 (2022). + + - Theory : Phys. Rev. B 98, 085127 (2018) and + + Phys. Rev. B 103, 045141 (2021). + + =-----------------------------------------------------------------------------= + + Reading xml data from directory: + + out/aiida.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 88 29 8 3117 599 96 + Max 89 30 9 3122 601 99 + Sum 2839 955 283 99845 19195 3143 + + Using Pencil Decomposition + + + Check: negative core charge= -0.000013 + + negative rho (up, down): 0.000E+00 6.244E-05 + Reading collected, re-writing distributed wavefunctions + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.2691 (a.u.) + unit-cell volume = 271.6022 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 3 + kinetic-energy cut-off = 65.00 (Ry) + charge density cut-off = 780.00 (Ry) + conv. thresh. for NSCF = 1.0E-11 + conv. thresh. for chi = 1.0E-06 + Input Hubbard parameters (in eV): + V ( 1, 1) = 4.5000 + V ( 1, 9) = 0.0000 + V ( 1, 15) = 0.0000 + V ( 1, 18) = 0.0000 + V ( 1, 33) = 0.0000 + V ( 1, 36) = 0.0000 + V ( 1, 42) = 0.0000 + V ( 2, 2) = 5.5000 + V ( 2, 3) = 0.0000 + V ( 2, 45) = 0.0000 + V ( 2, 51) = 0.0000 + V ( 2, 69) = 0.0000 + V ( 3, 2) = 0.0000 + V ( 3, 3) = 0.0000 + V ( 3, 17) = 0.0000 + V ( 3, 35) = 0.0000 + V ( 3, 41) = 0.0000 + V ( 3, 43) = 0.0000 + V ( 3, 49) = 0.0000 + V ( 3, 52) = 0.0000 + V ( 3, 67) = 0.0000 + V ( 3, 70) = 0.0000 + V ( 3, 76) = 0.0000 + + celldm(1) = 7.26914 celldm(2) = 0.00000 celldm(3) = 0.00000 + celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + Atoms inside the unit cell (Cartesian axes): + site n. atom mass positions (alat units) + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Co 58.9332 tau( 2) = ( 1.06066 1.06066 1.06066 ) + 3 S 32.0650 tau( 3) = ( 0.70711 0.70711 0.70711 ) + + List of 3 atoms which will be perturbed (one at a time): + + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Co 58.9332 tau( 2) = ( 1.06066 1.06066 1.06066 ) + 3 S 32.0650 tau( 3) = ( 0.70711 0.70711 0.70711 ) + + ===================================================================== + + PERTURBED ATOM # 1 + + site n. atom mass positions (alat units) + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + + ===================================================================== + + The perturbed atom has a type which is unique! + + + The grid of q-points ( 3, 3, 3) ( 4 q-points ) : + N xq(1) xq(2) xq(3) wq + 1 0.000000000 0.000000000 0.000000000 0.037037037 + 2 0.235702260 0.235702260 -0.235702260 0.296296296 + 3 0.471404521 -0.000000000 0.000000000 0.222222222 + 4 -0.000000000 -0.471404521 0.471404521 0.444444444 + + + =-------------------------------------------------------------= + + Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) + + =-------------------------------------------------------------= + + WRITING LINEAR-RESPONSE SUMMARY: + +# ... +# Many lines of code deleted +# ... + + =--------------------------------------------= + CONVERGENCE HAS BEEN REACHED + =--------------------------------------------= + + Computing the sum over q of the response occupation matrices... + + q # 1 = 0.000000000 0.000000000 0.000000000 + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + q # 2 = 0.235702260 0.235702260 -0.235702260 + + Number of q in the star = 4 + List of q in the star: + 1 0.235702260 0.235702260 -0.235702260 + 2 -0.235702260 -0.235702260 -0.235702260 + 3 -0.235702260 0.235702260 0.235702260 + 4 0.235702260 -0.235702260 0.235702260 + In addition there is the -q list: + 1 -0.235702260 -0.235702260 0.235702260 + 2 0.235702260 0.235702260 0.235702260 + 3 0.235702260 -0.235702260 -0.235702260 + 4 -0.235702260 0.235702260 -0.235702260 + + q # 3 = 0.471404521 -0.000000000 0.000000000 + + Number of q in the star = 6 + List of q in the star: + 1 0.471404521 -0.000000000 0.000000000 + 2 -0.000000000 0.471404521 0.000000000 + 3 -0.471404521 0.000000000 -0.000000000 + 4 0.000000000 -0.000000000 0.471404521 + 5 0.000000000 -0.471404521 -0.000000000 + 6 -0.000000000 0.000000000 -0.471404521 + + q # 4 = -0.000000000 -0.471404521 0.471404521 + + Number of q in the star = 12 + List of q in the star: + 1 0.000000000 -0.471404521 0.471404521 + 2 -0.000000000 0.471404521 -0.471404521 + 3 -0.471404521 0.000000000 0.471404521 + 4 0.000000000 0.471404521 0.471404521 + 5 0.471404521 -0.471404521 0.000000000 + 6 0.471404521 -0.000000000 -0.471404521 + 7 0.471404521 -0.000000000 0.471404521 + 8 -0.471404521 0.000000000 -0.471404521 + 9 -0.000000000 -0.471404521 -0.471404521 + 10 -0.471404521 -0.471404521 -0.000000000 + 11 -0.471404521 0.471404521 -0.000000000 + 12 0.471404521 0.471404521 0.000000000 + + Post-processing calculation of Hubbard parameters ... + + + PRINTING TIMING FROM PWSCF ROUTINES: + + init_run : 2.30s CPU 2.40s WALL ( 9 calls) + electrons : 264.09s CPU 271.26s WALL ( 9 calls) + + Called by init_run: + wfcinit : 1.25s CPU 1.29s WALL ( 9 calls) + wfcinit:atom : 0.09s CPU 0.10s WALL ( 3084 calls) + wfcinit:wfcr : 14.80s CPU 15.36s WALL ( 3084 calls) + potinit : 0.15s CPU 0.16s WALL ( 9 calls) + hinit0 : 0.53s CPU 0.56s WALL ( 9 calls) + + Called by electrons: + c_bands : 264.04s CPU 271.21s WALL ( 9 calls) + v_of_rho : 0.16s CPU 0.17s WALL ( 12 calls) + v_h : 0.01s CPU 0.01s WALL ( 12 calls) + v_xc : 0.15s CPU 0.16s WALL ( 12 calls) + newd : 0.23s CPU 0.26s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 1.36s CPU 1.45s WALL ( 40224 calls) + init_us_2:cp : 1.31s CPU 1.40s WALL ( 40224 calls) + cegterg : 248.04s CPU 254.61s WALL ( 3216 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 128.75s CPU 130.69s WALL ( 47508 calls) + cegterg:over : 19.47s CPU 20.38s WALL ( 44424 calls) + cegterg:upda : 8.60s CPU 8.68s WALL ( 44424 calls) + cegterg:last : 5.51s CPU 5.55s WALL ( 11382 calls) + cdiaghg:chol : 6.52s CPU 6.76s WALL ( 47508 calls) + cdiaghg:inve : 1.29s CPU 1.34s WALL ( 47508 calls) + cdiaghg:para : 9.47s CPU 9.69s WALL ( 95016 calls) + h_psi : 1066.62s CPU 1114.68s WALL ( 951981 calls) + s_psi : 23.45s CPU 24.50s WALL ( 1888644 calls) + g_psi : 0.25s CPU 0.25s WALL ( 44424 calls) + + Called by h_psi: + h_psi:calbec : 38.49s CPU 40.30s WALL ( 951981 calls) + vloc_psi : 894.15s CPU 934.45s WALL ( 951981 calls) + add_vuspsi : 13.68s CPU 14.36s WALL ( 951981 calls) + vhpsi : 114.61s CPU 119.71s WALL ( 951981 calls) + + General routines + calbec : 98.10s CPU 102.70s WALL ( 2871501 calls) + fft : 1.71s CPU 1.77s WALL ( 6285 calls) + ffts : 0.22s CPU 0.22s WALL ( 2704 calls) + fftw : 876.21s CPU 917.20s WALL (24358006 calls) + interpolate : 0.27s CPU 0.29s WALL ( 844 calls) + davcio : 7.39s CPU 8.55s WALL ( 1186711 calls) + + Parallel routines + fft_scatt_xy : 90.01s CPU 94.29s WALL (24366995 calls) + fft_scatt_yz : 579.47s CPU 607.09s WALL (24366995 calls) + + Hubbard U routines + alloc_neigh : 0.00s CPU 0.00s WALL ( 3 calls) + vhpsi : 114.61s CPU 119.71s WALL ( 951981 calls) + + init_vloc : 0.12s CPU 0.12s WALL ( 12 calls) + init_us_1 : 0.41s CPU 0.47s WALL ( 12 calls) + newd : 0.23s CPU 0.26s WALL ( 12 calls) + add_vuspsi : 13.68s CPU 14.36s WALL ( 951981 calls) + + PRINTING TIMING FROM HP ROUTINES: + + hp_setup_q : 0.61s CPU 0.68s WALL ( 12 calls) + hp_init_q : 1.45s CPU 1.54s WALL ( 12 calls) + hp_solve_lin : 1284.03s CPU 1344.51s WALL ( 12 calls) + hp_dvpsi_per : 0.07s CPU 0.12s WALL ( 1638 calls) + hp_dnsq : 2.79s CPU 3.48s WALL ( 199 calls) + hp_symdnsq : 0.01s CPU 0.02s WALL ( 199 calls) + hp_dnstot_su : 0.00s CPU 0.00s WALL ( 3 calls) + hp_rotate_dn : 0.00s CPU 0.00s WALL ( 114 calls) + hp_calc_chi : 0.00s CPU 0.00s WALL ( 3 calls) + hp_postproc : 0.01s CPU 0.01s WALL ( 1 calls) + ef_shift : 0.03s CPU 0.03s WALL ( 34 calls) + hp_run_nscf : 280.95s CPU 289.29s WALL ( 9 calls) + hp_postproc : 0.01s CPU 0.01s WALL ( 1 calls) + hp_psymdvscf : 13.17s CPU 13.94s WALL ( 199 calls) + + PRINTING TIMING FROM LR MODULE: + + sth_kernel : 1254.93s CPU 1313.03s WALL ( 199 calls) + apply_dpot_b : 42.48s CPU 45.56s WALL ( 27504 calls) + ortho : 5.11s CPU 5.36s WALL ( 29142 calls) + cgsolve : 1150.99s CPU 1202.38s WALL ( 29142 calls) + ch_psi : 1078.33s CPU 1126.88s WALL ( 901257 calls) + incdrhoscf : 48.08s CPU 50.93s WALL ( 29142 calls) + 0.00s GPU ( 29142 calls) + localdos : 0.23s CPU 0.23s WALL ( 3 calls) + dv_of_drho : 2.15s CPU 2.20s WALL ( 199 calls) + mix_pot : 0.80s CPU 1.53s WALL ( 199 calls) + setup_dgc : 0.47s CPU 0.52s WALL ( 12 calls) + setup_dmuxc : 0.13s CPU 0.14s WALL ( 12 calls) + setup_nbnd_o : 0.00s CPU 0.00s WALL ( 12 calls) + lr_orthoUwfc : 1.30s CPU 1.37s WALL ( 12 calls) + cft_wave : 40.45s CPU 43.37s WALL ( 1067748 calls) + + USPP ROUTINES: + + newdq : 4.38s CPU 4.40s WALL ( 199 calls) + adddvscf : 2.94s CPU 3.10s WALL ( 27504 calls) + addusdbec : 2.10s CPU 2.20s WALL ( 29142 calls) + addusldos : 0.05s CPU 0.05s WALL ( 3 calls) + + HP : 26m 8.62s CPU 27m17.87s WALL + + + This run was terminated on: 22:33: 0 20May2024 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/parsers/test_hp.py b/tests/parsers/test_hp.py index 759fef1..dc1f13c 100644 --- a/tests/parsers/test_hp.py +++ b/tests/parsers/test_hp.py @@ -40,6 +40,50 @@ def generate_inputs_mesh_only(): return AttributeDict({'parameters': orm.Dict(parameters)}) +@pytest.fixture +def generate_inputs_voronoi(filepath_tests): + """Return inputs that the parser will expect when nearest-neighbours analysis is active.""" + + def _generate_inputs_voronoi(all_neihbours=False): + """Return inputs that the parser will expect when nearest-neighbours analysis is active.""" + import os + + from aiida_quantumespresso.utils.hubbard import initialize_hubbard_parameters + from ase.io import read + path = os.path.join(filepath_tests, 'fixtures', 'structures', 'MnCoS.cif') + atoms = read(path) + pairs = { + 'Mn': ['3d', 5.0, 1e-8, { + 'S': '3p' + }], + 'Co': ['3d', 5.0, 1e-8, { + 'S': '3p' + }], + } + if all_neihbours: + pairs = { + 'Mn': ['3d', 5.0, 1e-8, { + 'S': '3p', + 'Co': '3d' + }], + 'Co': ['3d', 5.0, 1e-8, { + 'S': '3p', + 'Mn': '3d' + }], + } + structure = orm.StructureData(ase=atoms) + hubbard_structure = initialize_hubbard_parameters(structure=structure, pairs=pairs) + parameters = {'INPUTHP': {'num_neigh': 10}} + settings = {'radial_analysis': {}} + return AttributeDict({ + 'parameters': orm.Dict(parameters), + 'settings': orm.Dict(settings), + 'hubbard_structure': hubbard_structure, + }) + + return _generate_inputs_voronoi + + def test_hp_default( aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_default, data_regression, tmpdir ): @@ -112,6 +156,44 @@ def test_hp_default_hubbard_structure( }) +@pytest.mark.parametrize('all_neihbours', (True, False)) +def test_hp_voronoi_hubbard_structure( + aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_voronoi, data_regression, tmpdir, + all_neihbours +): + """Test a `hp.x` calculation with nearest-neihbour analysis.""" + name = 'voronoi_hubbard_structure' + entry_point_calc_job = 'quantumespresso.hp' + entry_point_parser = 'quantumespresso.hp' + + attributes = {'retrieve_temporary_list': ['HUBBARD.dat']} + node = generate_calc_job_node( + entry_point_calc_job, + aiida_localhost, + test_name=name, + inputs=generate_inputs_voronoi(all_neihbours), + attributes=attributes, + retrieve_temporary=(tmpdir, ['HUBBARD.dat']) + ) + parser = generate_parser(entry_point_parser) + results, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_finished_ok, calcfunction.exit_message + assert 'parameters' in results + assert 'hubbard' in results + assert 'hubbard_chi' in results + assert 'hubbard_structure' in results + assert 'hubbard_matrices' in results + data_regression.check({ + 'parameters': results['parameters'].get_dict(), + 'hubbard': results['hubbard'].get_dict(), + 'hubbard_chi': results['hubbard_chi'].base.attributes.all, + 'hubbard_matrices': results['hubbard_matrices'].base.attributes.all, + 'hubbard_data': results['hubbard_structure'].hubbard.dict(), + }) + + def test_hp_initialization_only( aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_init_only, data_regression ): diff --git a/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml new file mode 100644 index 0000000..b5beb9d --- /dev/null +++ b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml @@ -0,0 +1,179 @@ +hubbard: + sites: + - index: 0 + kind: Mn + manifold: 3d + new_kind: Mn + new_type: 2 + spin: 1 + type: 2 + value: 5.3443 + - index: 1 + kind: Co + manifold: 3d + new_kind: Co + new_type: 1 + spin: 1 + type: 1 + value: 6.6772 + - index: 2 + kind: S + manifold: 3p + new_kind: S + new_type: 3 + spin: 0 + type: 3 + value: 3.1641 +hubbard_chi: + array|chi: + - 1 + - 1 + array|chi0: + - 1 + - 1 +hubbard_data: + formulation: dudarev + parameters: + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 5.3443 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - -1 + - 0 + value: 0.0256 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 6.6772 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 1 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 1 + - 0 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 1 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 0 + value: 0.1165 + projectors: ortho-atomic +hubbard_matrices: + array|chi: + - 81 + - 81 + array|chi0: + - 81 + - 81 + array|chi0_inv: + - 81 + - 81 + array|chi_inv: + - 81 + - 81 + array|hubbard: + - 81 + - 81 +parameters: + hubbard_sites: + '1': Mn + '2': Co + '3': S + number_of_qpoints: 4 diff --git a/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml new file mode 100644 index 0000000..9fee15f --- /dev/null +++ b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml @@ -0,0 +1,259 @@ +hubbard: + sites: + - index: 0 + kind: Mn + manifold: 3d + new_kind: Mn + new_type: 2 + spin: 1 + type: 2 + value: 5.3443 + - index: 1 + kind: Co + manifold: 3d + new_kind: Co + new_type: 1 + spin: 1 + type: 1 + value: 6.6772 + - index: 2 + kind: S + manifold: 3p + new_kind: S + new_type: 3 + spin: 0 + type: 3 + value: 3.1641 +hubbard_chi: + array|chi: + - 1 + - 1 + array|chi0: + - 1 + - 1 +hubbard_data: + formulation: dudarev + parameters: + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 5.3443 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - 0 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - -1 + - 0 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - -1 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - -1 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - -1 + - 0 + value: 0.0256 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 6.6772 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 1 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 1 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 1 + - 0 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 1 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 1 + - 0 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 0 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 1 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 0 + value: 0.1165 + projectors: ortho-atomic +hubbard_matrices: + array|chi: + - 81 + - 81 + array|chi0: + - 81 + - 81 + array|chi0_inv: + - 81 + - 81 + array|chi_inv: + - 81 + - 81 + array|hubbard: + - 81 + - 81 +parameters: + hubbard_sites: + '1': Mn + '2': Co + '3': S + number_of_qpoints: 4 diff --git a/tests/workflows/protocols/test_hubbard/test_default.yml b/tests/workflows/protocols/test_hubbard/test_default.yml index 1cb0c65..70720dd 100644 --- a/tests/workflows/protocols/test_hubbard/test_default.yml +++ b/tests/workflows/protocols/test_hubbard/test_default.yml @@ -22,6 +22,14 @@ hubbard: hubbard_structure: CoLiO2 max_iterations: 10 meta_convergence: true +radial_analysis: + nn_finder: crystal + nn_inputs: + distance_cutoffs: null + porous_adjustment: false + x_diff_weight: 0 + radius_max: 10.0 + thr: 0.01 relax: base: kpoints_distance: 0.15 diff --git a/tests/workflows/test_hubbard.py b/tests/workflows/test_hubbard.py index c24802c..e84e1c3 100644 --- a/tests/workflows/test_hubbard.py +++ b/tests/workflows/test_hubbard.py @@ -2,7 +2,7 @@ # pylint: disable=no-member,redefined-outer-name """Tests for the `SelfConsistentHubbardWorkChain` class.""" from aiida.common import AttributeDict -from aiida.orm import Dict +from aiida.orm import Bool, Dict, Int, load_node from plumpy import ProcessState import pytest @@ -36,10 +36,14 @@ def _generate_scf_workchain_node(exit_status=0, relax=False, remote_folder=False node.set_process_state(ProcessState.FINISHED) node.set_exit_status(exit_status) - parameters = Dict(dict={ - 'number_of_bands': 1, - 'total_magnetization': 1, - }).store() + parameters = Dict( + dict={ + 'number_of_bands': 1, + 'number_of_electrons': 1, + 'fermi_energy': 0, + 'total_magnetization': 1, + } + ).store() parameters.base.links.add_incoming(node, link_type=LinkType.RETURN, link_label='output_parameters') if relax: @@ -119,8 +123,6 @@ def test_validate_inputs_invalid_inputs(generate_workchain_hubbard, generate_inp @pytest.mark.usefixtures('aiida_profile') def test_validate_invalid_positve_input(generate_workchain_hubbard, generate_inputs_hubbard, parameters): """Test `SelfConsistentHubbardWorkChain` for invalid positive inputs.""" - from aiida.orm import Int - inputs = AttributeDict(generate_inputs_hubbard()) inputs.update({parameters: Int(-1)}) @@ -178,8 +180,6 @@ def test_magnetic_setup(generate_workchain_hubbard, generate_inputs_hubbard): @pytest.mark.usefixtures('aiida_profile') def test_skip_relax_iterations(generate_workchain_hubbard, generate_inputs_hubbard, generate_hp_workchain_node): """Test `SelfConsistentHubbardWorkChain` when skipping the first relax iterations.""" - from aiida.orm import Bool, Int - inputs = generate_inputs_hubbard() inputs['skip_relax_iterations'] = Int(1) inputs['meta_convergence'] = Bool(True) @@ -232,8 +232,6 @@ def test_skip_relax_iterations_relabeling( generate_workchain_hubbard, generate_inputs_hubbard, generate_hp_workchain_node, generate_hubbard_structure ): """Test `SelfConsistentHubbardWorkChain` when skipping the first relax iterations and relabeling is needed.""" - from aiida.orm import Bool, Int - inputs = generate_inputs_hubbard() inputs['skip_relax_iterations'] = Int(1) inputs['meta_convergence'] = Bool(True) @@ -265,8 +263,6 @@ def test_skip_relax_iterations_relabeling( @pytest.mark.usefixtures('aiida_profile') def test_relax_frequency(generate_workchain_hubbard, generate_inputs_hubbard): """Test `SelfConsistentHubbardWorkChain` when `relax_frequency` is different from 1.""" - from aiida.orm import Int - inputs = generate_inputs_hubbard() inputs['relax_frequency'] = Int(3) process = generate_workchain_hubbard(inputs=inputs) @@ -282,10 +278,35 @@ def test_relax_frequency(generate_workchain_hubbard, generate_inputs_hubbard): assert not process.should_run_relax() # skip +@pytest.mark.usefixtures('aiida_profile') +def test_radial_analysis( + generate_workchain_hubbard, + generate_inputs_hubbard, + generate_scf_workchain_node, +): + """Test `SelfConsistentHubbardWorkChain` outline when radial analysis is activated. + + We want to make sure `rmax` is in `hp.parameters`. + """ + inputs = generate_inputs_hubbard() + inputs['radial_analysis'] = Dict({}) # no need to specify inputs, it will use the defaults + process = generate_workchain_hubbard(inputs=inputs) + + process.setup() + process.ctx.workchains_scf = [generate_scf_workchain_node(remote_folder=True)] + process.run_hp() + + node = load_node(process.ctx['workchains_hp'][-1].pk) + parameters = node.inputs['hp']['parameters'].get_dict() + settings = node.inputs['hp']['settings'].get_dict() + + assert 'num_neigh' in parameters['INPUTHP'] + assert 'radial_analysis' in settings + + @pytest.mark.usefixtures('aiida_profile') def test_should_check_convergence(generate_workchain_hubbard, generate_inputs_hubbard): """Test `SelfConsistentHubbardWorkChain.should_check_convergence`.""" - from aiida.orm import Bool inputs = generate_inputs_hubbard() inputs['meta_convergence'] = Bool(True) process = generate_workchain_hubbard(inputs=inputs) @@ -302,12 +323,12 @@ def test_outline_without_metaconvergence( We want to make sure the `outputs.hubbard_structure` is the last computed. """ - from aiida.orm import Bool inputs = generate_inputs_hubbard() inputs['meta_convergence'] = Bool(False) process = generate_workchain_hubbard(inputs=inputs) process.setup() + process.update_iteration() process.ctx.workchains_hp = [generate_hp_workchain_node()] assert process.inspect_hp() is None @@ -323,12 +344,12 @@ def test_outline( generate_workchain_hubbard, generate_inputs_hubbard, generate_scf_workchain_node, generate_hp_workchain_node ): """Test `SelfConsistentHubbardWorkChain` outline.""" - from aiida.orm import Bool inputs = generate_inputs_hubbard() inputs['meta_convergence'] = Bool(True) process = generate_workchain_hubbard(inputs=inputs) process.setup() + process.update_iteration() process.run_relax() # assert 'workchains_relax' in process.ctx @@ -357,6 +378,7 @@ def test_outline( process.ctx.workchains_hp = [generate_hp_workchain_node()] assert process.inspect_hp() is None + assert process.should_check_convergence() process.check_convergence() assert process.ctx.is_converged @@ -368,9 +390,7 @@ def test_outline( @pytest.mark.usefixtures('aiida_profile') def test_should_run_relax(generate_workchain_hubbard, generate_inputs_hubbard): """Test `SelfConsistentHubbardWorkChain.should_run_relax` method.""" - from aiida.orm import Bool inputs = generate_inputs_hubbard() - inputs['meta_convergence'] = Bool(True) inputs.pop('relax') process = generate_workchain_hubbard(inputs=inputs) @@ -388,6 +408,7 @@ def test_converged_check_convergence( process = generate_workchain_hubbard(inputs=inputs) process.setup() + process.update_iteration() # Mocking current (i.e. "old") and "new" HubbardStructureData, # containing different Hubbard parameters @@ -443,11 +464,13 @@ def test_relabel_check_convergence( process = generate_workchain_hubbard(inputs=inputs) process.setup() + process.update_iteration() current_hubbard_structure = generate_hubbard_structure(u_value=1, only_u=True) process.ctx.current_hubbard_structure = current_hubbard_structure process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)] process.check_convergence() + assert process.should_check_convergence() assert not process.ctx.is_converged assert process.ctx.current_hubbard_structure.get_kind_names() != current_hubbard_structure.get_kind_names() @@ -455,6 +478,7 @@ def test_relabel_check_convergence( process.ctx.current_hubbard_structure = current_hubbard_structure process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100, only_u=True)] process.check_convergence() + assert process.should_check_convergence() assert process.ctx.is_converged assert process.ctx.current_hubbard_structure.get_kind_names() != current_hubbard_structure.get_kind_names() @@ -462,6 +486,7 @@ def test_relabel_check_convergence( process.ctx.current_hubbard_structure = current_hubbard_structure process.ctx.workchains_hp = [generate_hp_workchain_node(relabel=True, u_value=100)] process.check_convergence() + assert process.should_check_convergence() assert process.ctx.is_converged assert process.ctx.current_hubbard_structure.get_kind_names() == current_hubbard_structure.get_kind_names()