Add implemention of CalcJobImporter for pw.x calculations

Author: sphuber

pyproject.toml

@@ -81,6 +81,9 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root'
 'quantumespresso.seekpath_structure_analysis' = 'aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis'
 'quantumespresso.xspectra' = 'aiida_quantumespresso.calculations.xspectra:XspectraCalculation'
 
+[project.entry-points.'aiida.calculations.importers']
+'quantumespresso.pw' = 'aiida_quantumespresso.calculations.importers.pw:PwCalculationImmigrator'
+
 [project.entry-points.'aiida.data']
 'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData'
 
@@ -163,6 +166,7 @@ disable = [
     'inconsistent-return-statements',
     'import-outside-toplevel',
     'no-else-raise',
+    'too-few-public-methods',
     'too-many-arguments',
     'too-many-ancestors',
     'too-many-branches',

src/aiida_quantumespresso/calculations/importers/__init__.py

@@ -0,0 +1,48 @@
+# -*- coding: utf-8 -*-
+""":class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``."""
+from __future__ import annotations
+
+import pathlib
+import tempfile
+
+from aiida.engine import CalcJobImporter
+from aiida.orm import Code, Node, RemoteData
+
+
+class PwCalculationImmigrator(CalcJobImporter):
+    """:class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``.
+
+    This class allows to import a completed ``pw.x`` calculation that was executed without AiiDA, into an AiiDA profile.
+    """
+
+    @staticmethod
+    def parse_remote_data(  # pylint: disable=arguments-differ
+        remote_data: RemoteData,
+        input_file_name: str,
+        code: Code,
+        metadata: dict = None,
+        pseudo_folder_path = None,
+        **kwargs
+    ) -> dict[str, Node | dict]:
+        """Parse the input nodes from the files in the provided ``RemoteData``.
+
+        :param remote_data: the remote data node containing the raw input files.
+        :param input_file_name: the filename of the main Quantum ESPRESSO input file.
+        :param kwargs: additional keyword arguments to control the parsing process.
+        :returns: a dictionary with the parsed inputs nodes that match the input spec of the associated ``CalcJob``.
+        """
+        from aiida_quantumespresso.tools.pwinputparser import create_builder_from_file
+
+        with tempfile.TemporaryDirectory() as tmppath:
+            dirpath = pathlib.Path(tmppath) / 'folder'
+            with remote_data.get_authinfo().get_transport() as transport:
+                transport.copytree(remote_data.get_remote_path(), dirpath)
+
+            builder = create_builder_from_file(
+                str(dirpath), input_file_name, code, metadata or {}, pseudo_folder_path=pseudo_folder_path, **kwargs
+            )
+
+        inputs = dict(builder)
+        inputs['remote_folder'] = remote_data
+
+        return inputs

src/aiida_quantumespresso/calculations/importers/pw.py

@@ -0,0 +1,26 @@
+# -*- coding: utf-8 -*-
+"""Tests for the :class:`aiida_quantumespresso.calculations.importers.pw.PwCalculationImmigrator` class."""
+from pathlib import Path
+
+from aiida.engine import run
+from aiida.orm import RemoteData
+
+from aiida_quantumespresso.calculations.importers.pw import PwCalculationImmigrator
+from aiida_quantumespresso.calculations.pw import PwCalculation
+
+
+def test_default(filepath_tests, fixture_code, aiida_localhost):
+    """Test importing a typical completed ``pw.x`` calculation."""
+    aiida_localhost.configure()
+    filepath_remote = Path(filepath_tests) / 'calculations' / 'importers' / 'test_pw' / 'test_default'
+    remote_data = RemoteData(str(filepath_remote), computer=aiida_localhost)
+    input_file_name = 'aiida.in'
+    code = fixture_code('quantumespresso.pw')
+    pseudo_folder_path = filepath_remote / 'pseudo'
+    inputs = PwCalculationImmigrator().parse_remote_data(
+        remote_data, input_file_name, code, pseudo_folder_path=str(pseudo_folder_path)
+    )
+    results, node = run.get_node(PwCalculation, **inputs)
+    assert node.is_finished_ok
+    assert node.is_imported
+    assert set(results.keys()) == {'output_band', 'output_trajectory', 'output_parameters', 'retrieved'}

tests/calculations/importers/test_pw.py

@@ -0,0 +1,8 @@
+#!/bin/bash
+exec > _scheduler-stdout.txt
+exec 2> _scheduler-stderr.txt
+
+
+
+
+'/home/sph/code/qe/qe-6.6/bin/pw.x' '-in' 'aiida.in'  > 'aiida.out'

tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh

@@ -0,0 +1,27 @@
+&CONTROL
+  calculation = 'scf'
+  outdir = './out/'
+  prefix = 'aiida'
+  pseudo_dir = './pseudo/'
+  verbosity = 'high'
+/
+&SYSTEM
+  ecutrho =   2.4000000000d+02
+  ecutwfc =   3.0000000000d+01
+  ibrav = 0
+  nat = 2
+  ntyp = 1
+/
+&ELECTRONS
+/
+ATOMIC_SPECIES
+Si     28.085 Si.UPF
+ATOMIC_POSITIONS angstrom
+Si           0.0000000000       0.0000000000       0.0000000000 
+Si           1.3575000000       1.3575000000       1.3575000000 
+K_POINTS automatic
+2 2 2 0 0 0
+CELL_PARAMETERS angstrom
+      0.0000000000       2.7150000000       2.7150000000
+      2.7150000000       0.0000000000       2.7150000000
+      2.7150000000       2.7150000000       0.0000000000