Merge branch 'main' into ph-initialization

CHANGELOG.md

@@ -1,3 +1,28 @@
+## v4.7.0
+
+### ✨ New features
+
+* Add `nbands_factor` logic into PdosWorkChain  [[1020b02](https://github.com/aiidateam/aiida-quantumespresso/commit/1020b02c76bd3ae9783087bdf5f796380a7fdf3b)]
+* ✨ `PwParser`: Add the XML schema for Quantum ESPRESSO v7.3.1 [[57e7463](https://github.com/aiidateam/aiida-quantumespresso/commit/57e7463c5727775d6a0470a41d1aca0ec4083b9a)]
+* `XspectraCrystalWorkChain`: Enable Symmetry Data Inputs  [[b79189d](https://github.com/aiidateam/aiida-quantumespresso/commit/b79189d7ce4756e846ab39c567ba4681474741ed)]
+* Add calcjob, parser and base workchain plugin for `bands.x`  [[651fd01](https://github.com/aiidateam/aiida-quantumespresso/commit/651fd0142a965ca1b03cc52f0f2f8d960936a1cd)]
+
+### 👌 Improvements
+
+* `PpCalculation`: Make parsing of output files optional  [[bc0d815](https://github.com/aiidateam/aiida-quantumespresso/commit/bc0d8156f3f206b76e15f0f0c0742d8b579b4722)]
+
+### 🐛 Bug fixes
+
+* CLI: Fix bug in `aiida-quantumespresso workflow launc pw-base`  [[ea76d9b](https://github.com/aiidateam/aiida-quantumespresso/commit/ea76d9b37f78315bbf93f93fa56460c7dfe0652a)]
+
+### 📚 Documentation
+
+* Docs: Fix build by pinning `sphinx-autoapi~=3.0.0`  [[91c3e1d](https://github.com/aiidateam/aiida-quantumespresso/commit/91c3e1d35939491663a697d201dcccdf90c076c6)]
+
+### ♻️ Refactor
+
+* `get_xspectra_structures`: Refactor and Improve Code  [[210c40b](https://github.com/aiidateam/aiida-quantumespresso/commit/210c40bbc3445f55155bbb855d320afa00fa347e)]
+
 ## v4.6.0
 
 This minor release provides several improvements and bug fixes, mostly related to the `HubbardStructureData` and XPS/XAS calculations.

src/aiida_quantumespresso/__init__.py

@@ -1,3 +1,3 @@
 # -*- coding: utf-8 -*-
 """The official AiiDA plugin for Quantum ESPRESSO."""
-__version__ = '4.6.0'
+__version__ = '4.7.0'

src/aiida_quantumespresso/calculations/pp.py

@@ -1,9 +1,11 @@
 # -*- coding: utf-8 -*-
 """`CalcJob` implementation for the pp.x code of Quantum ESPRESSO."""
 import os
+import warnings
 
 from aiida import orm
 from aiida.common import datastructures, exceptions
+from aiida.common.warnings import AiidaDeprecationWarning
 
 from aiida_quantumespresso.calculations import _lowercase_dict, _uppercase_dict
 from aiida_quantumespresso.utils.convert import convert_input_to_namelist_entry
@@ -82,7 +84,9 @@ def define(cls, spec):
         spec.input('metadata.options.output_filename', valid_type=str, default=cls._DEFAULT_OUTPUT_FILE)
         spec.input('metadata.options.parser_name', valid_type=str, default='quantumespresso.pp')
         spec.input('metadata.options.withmpi', valid_type=bool, default=True)
-        spec.input('metadata.options.keep_plot_file', valid_type=bool, default=False)
+        spec.input('metadata.options.keep_plot_file', valid_type=bool, required=False)
+        spec.input('metadata.options.keep_data_files', valid_type=bool, default=False)
+        spec.input('metadata.options.parse_data_files', valid_type=bool, default=True)
 
         spec.output('output_parameters', valid_type=orm.Dict)
         spec.output('output_data', valid_type=orm.ArrayData)
@@ -218,10 +222,16 @@ def prepare_for_submission(self, folder):  # pylint: disable=too-many-branches,t
         # distinguish them from one another. The `fileout` filename will be the full data filename with the `fileout`
         # value as a suffix.
         retrieve_tuples = [self._FILEOUT, (f'{self._FILPLOT}_*{self._FILEOUT}', '.', 0)]
-
-        if self.inputs.metadata.options.keep_plot_file:
+        if 'keep_plot_file' in self.inputs.metadata.options:
+            self.inputs.metadata.options.keep_data_files = self.inputs.metadata.options.keep_plot_file
+            warnings.warn(
+                "The input parameter 'keep_plot_file' is deprecated and will be removed in version 5.0.0. "
+                "Please use 'keep_data_files' instead.", AiidaDeprecationWarning
+            )
+        if self.inputs.metadata.options.keep_data_files:
             calcinfo.retrieve_list.extend(retrieve_tuples)
-        else:
+        # If we do not want to parse the retrieved files, temporary retrieval is meaningless
+        elif self.inputs.metadata.options.parse_data_files:
             calcinfo.retrieve_temporary_list.extend(retrieve_tuples)
 
         return calcinfo

src/aiida_quantumespresso/parsers/parse_xml/parse.py

@@ -295,7 +295,9 @@ def parse_xml_post_6_2(xml):
 
         num_k_points = band_structure['nks']
         num_electrons = band_structure['nelec']
-        num_atomic_wfc = band_structure['num_of_atomic_wfc']
+
+        # In schema v240411 (QE v7.3.1), the `number_of_atomic_wfc` is moved to the `atomic_structure` tag as an attribute
+        num_atomic_wfc = band_structure.get('num_of_atomic_wfc', None) or outputs['atomic_structure']['@num_of_atomic_wfc']
         num_bands = band_structure.get('nbnd', None)
         num_bands_up = band_structure.get('nbnd_up', None)
         num_bands_down = band_structure.get('nbnd_dw', None)