diff --git a/src/aiida_quantumespresso/calculations/epw.py b/src/aiida_quantumespresso/calculations/epw.py index 38117dac1..0e171e895 100644 --- a/src/aiida_quantumespresso/calculations/epw.py +++ b/src/aiida_quantumespresso/calculations/epw.py @@ -1,12 +1,13 @@ # -*- coding: utf-8 -*- """Plugin to create a Quantum Espresso epw.x input file.""" -import os +from pathlib import Path from aiida import orm from aiida.common import datastructures, exceptions -import numpy as np from aiida_quantumespresso.calculations import _lowercase_dict, _uppercase_dict +from aiida_quantumespresso.calculations.ph import PhCalculation +from aiida_quantumespresso.calculations.pw import PwCalculation from aiida_quantumespresso.utils.convert import convert_input_to_namelist_entry from .base import CalcJob @@ -30,9 +31,7 @@ class EpwCalculation(CalcJob): _DEFAULT_OUTPUT_FILE = 'aiida.out' _OUTPUT_XML_TENSOR_FILE_NAME = 'tensors.xml' _OUTPUT_SUBFOLDER = './out/' - _SAVE_PREFIX = '/save/' _FOLDER_SAVE = 'save' - _VERBOSITY = 'high' _FOLDER_DYNAMICAL_MATRIX = 'DYN_MAT' # Not using symlink in pw to allow multiple nscf to run on top of the same scf @@ -52,9 +51,12 @@ def define(cls, spec): spec.input('qfpoints', valid_type=orm.KpointsData, help='fine qpoint mesh') spec.input('parameters', valid_type=orm.Dict, help='') spec.input('settings', valid_type=orm.Dict, required=False, help='') - spec.input('parent_folder_nscf', valid_type=orm.RemoteData, - help='the folder of a completed nscf `PwCalculation`') - spec.input('parent_folder_ph', valid_type=orm.RemoteData, help='the folder of a completed `PhCalculation`') + spec.input('parent_folder_nscf', required=False, valid_type=orm.RemoteData, + help='the folder of a completed nscf `PwCalculation`') + spec.input('parent_folder_ph', required=False, valid_type=orm.RemoteData, + help='the folder of a completed `PhCalculation`') + spec.input('parent_folder_epw', required=False, valid_type=(orm.RemoteData, orm.RemoteStashFolderData), + help='folder that contains all files required to restart an `EpwCalculation`') # yapf: enable def prepare_for_submission(self, folder): @@ -68,7 +70,7 @@ def prepare_for_submission(self, folder): :return: :class:`~aiida.common.datastructures.CalcInfo` instance. """ - # pylint: disable=too-many-statements,too-many-branches + # pylint: disable=too-many-statements,too-many-branches, protected-access def test_offset(offset): """Check if the grid has an offset.""" @@ -82,48 +84,99 @@ def test_offset(offset): remote_copy_list = [] remote_symlink_list = [] + parameters = _uppercase_dict(self.inputs.parameters.get_dict(), dict_name='parameters') + parameters = {k: _lowercase_dict(v, dict_name=k) for k, v in parameters.items()} + + if 'INPUTEPW' not in parameters: + raise exceptions.InputValidationError('required namelist INPUTEPW not specified') + if 'settings' in self.inputs: settings = _uppercase_dict(self.inputs.settings.get_dict(), dict_name='settings') else: settings = {} - # Copy nscf folder - parent_folder_nscf = self.inputs.parent_folder_nscf - parent_calc_nscf = parent_folder_nscf.creator + remote_list = remote_symlink_list if settings.pop( + 'PARENT_FOLDER_SYMLINK', self._default_symlink_usage + ) else remote_copy_list - if parent_calc_nscf is None: - raise exceptions.NotExistent(f'parent_folder<{parent_folder_nscf.pk}> has no parent calculation') + if 'parent_folder_nscf' in self.inputs: + parent_folder_nscf = self.inputs.parent_folder_nscf - # Also, the parent calculation must be on the same computer - if not self.node.computer.uuid == parent_calc_nscf.computer.uuid: - computer_label = parent_calc_nscf.computer.get_name() - raise exceptions.InputValidationError( - f'Calculation has to be launched on the same computer as that of the parent: {computer_label}' - ) + remote_list.append(( + parent_folder_nscf.computer.uuid, + Path(parent_folder_nscf.get_remote_path(), PwCalculation._OUTPUT_SUBFOLDER).as_posix(), + self._OUTPUT_SUBFOLDER, + )) - # put by default, default_parent_output_folder = ./out - parent_calc_out_subfolder_nscf = parent_calc_nscf.process_class._OUTPUT_SUBFOLDER # pylint: disable=protected-access + if 'parent_folder_ph' in self.inputs: + parent_folder_ph = self.inputs.parent_folder_ph - # Now phonon folder - parent_folder_ph = self.inputs.parent_folder_ph - parent_calc_ph = parent_folder_ph.creator + # Create the save folder with dvscf and dyn files + folder.get_subfolder(self._FOLDER_SAVE, create=True) - # Also, the parent calculation must be on the same computer - if not self.node.computer.uuid == parent_calc_ph.computer.uuid: - computer_label = parent_calc_nscf.computer.get_name() - raise exceptions.InputValidationError( - f'Calculation has to be launched on the same computer as that of the parent: {computer_label}' + # List of IBZ q-point to be added below EPW. To be removed when removed from EPW. + qibz_ar = [] + for key, value in sorted(parent_folder_ph.creator.outputs.output_parameters.get_dict().items()): + if key.startswith('dynamical_matrix_'): + qibz_ar.append(value['q_point']) + + nqpt = len(qibz_ar) + + # Append the required contents of the `save` folder to the remove copy list, copied from the `ph.x` + # calculation + + prefix = self._PREFIX + outdir = self._OUTPUT_SUBFOLDER + fildvscf = PhCalculation._DVSCF_PREFIX + fildyn = PhCalculation._OUTPUT_DYNAMICAL_MATRIX_PREFIX + + ph_path = Path(parent_folder_ph.get_remote_path()) + + remote_list.append( + (parent_folder_ph.computer.uuid, Path(ph_path, outdir, '_ph0', f'{prefix}.phsave').as_posix(), 'save') ) - # I put the first-level keys as uppercase (i.e., namelist and card names) and the second-level keys as lowercase - parameters = _uppercase_dict(self.inputs.parameters.get_dict(), dict_name='parameters') - parameters = {k: _lowercase_dict(v, dict_name=k) for k, v in parameters.items()} + for iqpt in range(1, nqpt + 1): + remote_list.append(( + parent_folder_ph.computer.uuid, + Path(ph_path, outdir, '_ph0', '' if iqpt == 1 else f'{prefix}.q_{iqpt}', + f'{prefix}.{fildvscf}1').as_posix(), Path('save', f'{prefix}.dvscf_q{iqpt}').as_posix() + )) + # remote_copy_list.append(( + # parent_folder_ph.computer.uuid, + # Path( + # ph_path, outdir, '_ph0', '' if iqpt == 1 else f'{prefix}.q_{iqpt}', f'{prefix}.{fildvscf}_paw1' + # ).as_posix(), + # Path('save', f"{prefix}.dvscf_paw_q{iqpt}").as_posix() + # )) + remote_list.append(( + parent_folder_ph.computer.uuid, Path(ph_path, f'{fildyn}{iqpt}').as_posix(), + Path('save', f'{prefix}.dyn_q{iqpt}').as_posix() + )) - if 'INPUTEPW' not in parameters: - raise exceptions.InputValidationError('required namelist INPUTEPW not specified') + if 'parent_folder_epw' in self.inputs: + + parent_folder_epw = self.inputs.parent_folder_epw + if isinstance(parent_folder_epw, orm.RemoteStashFolderData): + epw_path = Path(parent_folder_epw.target_basepath) + else: + epw_path = Path(parent_folder_epw.get_remote_path()) + + vme_fmt_dict = { + 'dipole': 'dmedata.fmt', + 'wannier': 'vmedata.fmt', + } + + for filename in ( + 'crystal.fmt', 'epwdata.fmt', vme_fmt_dict[parameters['INPUTEPW']['vme']], f'{self._PREFIX}.kgmap', + f'{self._PREFIX}.kmap', f'{self._PREFIX}.ukk', self._OUTPUT_SUBFOLDER, self._FOLDER_SAVE + ): + remote_list.append( + (parent_folder_epw.computer.uuid, Path(epw_path, filename).as_posix(), Path(filename).as_posix()) + ) parameters['INPUTEPW']['outdir'] = self._OUTPUT_SUBFOLDER - parameters['INPUTEPW']['verbosity'] = self._VERBOSITY + parameters['INPUTEPW']['dvscf_dir'] = self._FOLDER_SAVE parameters['INPUTEPW']['prefix'] = self._PREFIX try: @@ -132,7 +185,6 @@ def test_offset(offset): parameters['INPUTEPW']['nq1'] = mesh[0] parameters['INPUTEPW']['nq2'] = mesh[1] parameters['INPUTEPW']['nq3'] = mesh[2] - postpend_text = None except NotImplementedError as exception: raise exceptions.InputValidationError('Cannot get the coarse q-point grid') from exception @@ -142,7 +194,6 @@ def test_offset(offset): parameters['INPUTEPW']['nk1'] = mesh[0] parameters['INPUTEPW']['nk2'] = mesh[1] parameters['INPUTEPW']['nk3'] = mesh[2] - postpend_text = None except NotImplementedError as exception: raise exceptions.InputValidationError('Cannot get the coarse k-point grid') from exception @@ -152,7 +203,6 @@ def test_offset(offset): parameters['INPUTEPW']['nqf1'] = mesh[0] parameters['INPUTEPW']['nqf2'] = mesh[1] parameters['INPUTEPW']['nqf3'] = mesh[2] - postpend_text = None except NotImplementedError as exception: raise exceptions.InputValidationError('Cannot get the fine q-point grid') from exception @@ -162,7 +212,6 @@ def test_offset(offset): parameters['INPUTEPW']['nkf1'] = mesh[0] parameters['INPUTEPW']['nkf2'] = mesh[1] parameters['INPUTEPW']['nkf3'] = mesh[2] - postpend_text = None except NotImplementedError as exception: raise exceptions.InputValidationError('Cannot get the fine k-point grid') from exception @@ -177,28 +226,6 @@ def test_offset(offset): except KeyError: # list of namelists not specified in the settings; do automatic detection namelists_toprint = self._compulsory_namelists - # create the save folder with dvscf and dyn files. - folder.get_subfolder(self._FOLDER_SAVE, create=True) - - # List of IBZ q-point to be added below EPW. To be removed when removed from EPW. - qibz_ar = [] - for key, value in sorted(parent_folder_ph.creator.outputs.output_parameters.get_dict().items()): - if key.startswith('dynamical_matrix_'): - qibz_ar.append(value['q_point']) - - qibz_node = orm.ArrayData() - qibz_node.set_array('qibz', np.array(qibz_ar)) - - list_of_points = qibz_node.get_array('qibz') - # Number of q-point in the irreducible Brillouin Zone. - nqpt = len(list_of_points[0, :]) - - # add here the list of point coordinates - if len(list_of_points) > 1: - postpend_text = f'{len(list_of_points)} cartesian\n' - for points in list_of_points: - postpend_text += '{0:18.10f} {1:18.10f} {2:18.10f} \n'.format(*points) # pylint: disable=consider-using-f-string - with folder.open(self.metadata.options.input_filename, 'w') as infile: for namelist_name in namelists_toprint: infile.write(f'&{namelist_name}\n') @@ -208,70 +235,12 @@ def test_offset(offset): infile.write(convert_input_to_namelist_entry(key, value)) infile.write('/\n') - # add list of qpoints if required - if postpend_text is not None: - infile.write(postpend_text) - if parameters: raise exceptions.InputValidationError( 'The following namelists are specified in parameters, but are not valid namelists for the current type ' f'of calculation: {",".join(list(parameters.keys()))}' ) - # copy the parent scratch - symlink = settings.pop('PARENT_FOLDER_SYMLINK', self._default_symlink_usage) # a boolean - if symlink: - # I create a symlink to each file/folder in the parent ./out - folder.get_subfolder(self._OUTPUT_SUBFOLDER, create=True) - - remote_symlink_list.append(( - parent_folder_nscf.computer.uuid, - os.path.join(parent_folder_nscf.get_remote_path(), parent_calc_out_subfolder_nscf, - '*'), self._OUTPUT_SUBFOLDER - )) - - else: - # here I copy the whole folder ./out - remote_copy_list.append(( - parent_folder_nscf.computer.uuid, - os.path.join(parent_folder_nscf.get_remote_path(), - parent_calc_out_subfolder_nscf), self._OUTPUT_SUBFOLDER - )) - - prefix = self._PREFIX - - for iqpt in range(1, nqpt + 1): - label = str(iqpt) - tmp_path = os.path.join(self._FOLDER_DYNAMICAL_MATRIX, 'dynamical-matrix-0') - remote_copy_list.append(( - parent_folder_ph.computer.uuid, os.path.join(parent_folder_ph.get_remote_path(), - tmp_path), 'save/' + prefix + '.dyn_q0' - )) - tmp_path = os.path.join(self._FOLDER_DYNAMICAL_MATRIX, 'dynamical-matrix-' + label) - remote_copy_list.append(( - parent_folder_ph.computer.uuid, os.path.join(parent_folder_ph.get_remote_path(), - tmp_path), 'save/' + prefix + '.dyn_q' + label - )) - - if iqpt == 1: - tmp_path = os.path.join(self._OUTPUT_SUBFOLDER, '_ph0/' + prefix + '.dvscf*') - remote_copy_list.append(( - parent_folder_ph.computer.uuid, os.path.join(parent_folder_ph.get_remote_path(), - tmp_path), 'save/' + prefix + '.dvscf_q' + label - )) - tmp_path = os.path.join(self._OUTPUT_SUBFOLDER, '_ph0/' + prefix + '.phsave') - remote_copy_list.append(( - parent_folder_ph.computer.uuid, os.path.join(parent_folder_ph.get_remote_path(), tmp_path), 'save/' - )) - else: - tmp_path = os.path.join( - self._OUTPUT_SUBFOLDER, '_ph0/' + prefix + '.q_' + label + '/' + prefix + '.dvscf*' - ) - remote_copy_list.append(( - parent_folder_ph.computer.uuid, os.path.join(parent_folder_ph.get_remote_path(), - tmp_path), 'save/' + prefix + '.dvscf_q' + label - )) - codeinfo = datastructures.CodeInfo() codeinfo.cmdline_params = (list(settings.pop('CMDLINE', [])) + ['-in', self.metadata.options.input_filename]) codeinfo.stdout_name = self.metadata.options.output_filename diff --git a/tests/calculations/test_epw/test_epw_default.in b/tests/calculations/test_epw/test_epw_default.in index db99082f0..b5375d08a 100644 --- a/tests/calculations/test_epw/test_epw_default.in +++ b/tests/calculations/test_epw/test_epw_default.in @@ -1,7 +1,7 @@ &INPUTEPW dis_froz_max = 8.5000000000d+00 dis_win_max = 18 - dvscf_dir = './save/' + dvscf_dir = 'save' elecselfen = .true. elph = .true. epbwrite = .true. @@ -22,10 +22,5 @@ outdir = './out/' prefix = 'aiida' proj(1) = 'Si : sp3' - verbosity = 'high' wannierize = .true. / -3 cartesian - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.5000000000 0.5000000000 - 0.5000000000 0.5000000000 0.5000000000