Fix XML exit code return + add tests

aiida_quantumespresso/calculations/projwfc.py

@@ -55,6 +55,8 @@ def define(cls, spec):
         spec.output('projections', valid_type=ProjectionData, required=False)
         spec.output('bands', valid_type=BandsData, required=False)
         spec.default_output_node = 'output_parameters'
+        spec.exit_code(301, 'ERROR_NO_RETRIEVED_TEMPORARY_FOLDER',
+            message='The retrieved temporary folder could not be accessed.')
         spec.exit_code(303, 'ERROR_OUTPUT_XML_MISSING',
             message='The retrieved folder did not contain the required XML file.')
         spec.exit_code(310, 'ERROR_OUTPUT_STDOUT_READ',

aiida_quantumespresso/parsers/projwfc.py

@@ -12,6 +12,8 @@
 from aiida_quantumespresso.parsers.parse_raw.base import (
     parse_output_base, convert_qe2aiida_structure, convert_qe_to_kpoints
 )
+from aiida_quantumespresso.utils.mapping import get_logging_container
+
 from .base import Parser
 
 
@@ -311,9 +313,13 @@ def parse(self, **kwargs):
         self.out('output_parameters', Dict(dict=parsed_data))
 
         # Parse the XML to obtain the `structure`, `kpoints` and spin-related settings from the parent calculation
+        self.exit_code_xml = None
         parsed_xml, logs_xml = self._parse_xml(retrieved_temporary_folder)
         self.emit_logs(logs_xml)
 
+        if self.exit_code_xml:
+            return self.exit(self.exit_code_xml)
+
         # we create a dictionary the progressively accumulates more info
         out_info_dict = {}
 
@@ -368,22 +374,26 @@ def _parse_xml(self, retrieved_temporary_folder):
         from .parse_xml.exceptions import XMLParseError, XMLUnsupportedFormatError
         from .parse_xml.pw.parse import parse_xml
 
+        logs = get_logging_container()
+        parsed_xml = {}
+
         xml_filepath = Path(retrieved_temporary_folder) / self.node.process_class.xml_path.name
 
         if not xml_filepath.exists():
-            self.exit(self.exit_codes.ERROR_OUTPUT_XML_MISSING)
+            self.exit_code_xml = self.exit_codes.ERROR_OUTPUT_XML_MISSING
+            return parsed_xml, logs
 
         try:
             with xml_filepath.open('r') as handle:
                 parsed_xml, logs = parse_xml(handle, None)
         except IOError:
-            self.exit(self.exit_codes.ERROR_OUTPUT_XML_READ)
+            self.exit_code_xml = self.exit_codes.ERROR_OUTPUT_XML_READ
         except XMLParseError:
-            self.exit(self.exit_codes.ERROR_OUTPUT_XML_PARSE)
+            self.exit_code_xml = self.exit_codes.ERROR_OUTPUT_XML_PARSE
         except XMLUnsupportedFormatError:
-            self.exit(self.exit_codes.ERROR_OUTPUT_XML_FORMAT)
+            self.exit_code_xml = self.exit_codes.ERROR_OUTPUT_XML_FORMAT
         except Exception:
-            self.exit(self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION)
+            self.exit_code_xml = self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION
 
         return parsed_xml, logs
 

tests/conftest.py

@@ -259,7 +259,10 @@ def _generate_calc_job_node(
         if retrieve_temporary:
             dirpath, filenames = retrieve_temporary
             for filename in filenames:
-                shutil.copy(os.path.join(filepath_folder, filename), os.path.join(dirpath, filename))
+                try:
+                    shutil.copy(os.path.join(filepath_folder, filename), os.path.join(dirpath, filename))
+                except FileNotFoundError:
+                    pass  # To test the absence of files in the retrieve_temporary folder
 
         if filepath_folder:
             retrieved = orm.FolderData()
@@ -268,7 +271,10 @@ def _generate_calc_job_node(
             # Remove files that are supposed to be only present in the retrieved temporary folder
             if retrieve_temporary:
                 for filename in filenames:
-                    retrieved.delete_object(filename)
+                    try:
+                        retrieved.delete_object(filename)
+                    except OSError:
+                        pass  # To test the absence of files in the retrieve_temporary folder
 
             retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved')
             retrieved.store()

tests/parsers/fixtures/projwfc/xml_format/aiida.out

@@ -0,0 +1,21 @@
+
+     Program PROJWFC v.6.6 starts on  3Oct2021 at 13:44:39 
+
+     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);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+...... OUTPUT TRIMMED
+
+     PROJWFC      :      0.62s CPU      0.65s WALL
+
+
+   This run was terminated on:  13:44:40   3Oct2021            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

tests/parsers/fixtures/projwfc/xml_format/data-file-schema.xml

@@ -0,0 +1,4 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="I do not exist! 😭" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+</qes:espresso>

tests/parsers/fixtures/projwfc/xml_missing/aiida.out

@@ -0,0 +1,21 @@
+
+     Program PROJWFC v.6.6 starts on  3Oct2021 at 13:44:39 
+
+     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);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+...... OUTPUT TRIMMED
+
+     PROJWFC      :      0.62s CPU      0.65s WALL
+
+
+   This run was terminated on:  13:44:40   3Oct2021            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

tests/parsers/fixtures/projwfc/xml_parse/aiida.out

@@ -0,0 +1,21 @@
+
+     Program PROJWFC v.6.6 starts on  3Oct2021 at 13:44:39 
+
+     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);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+...... OUTPUT TRIMMED
+
+     PROJWFC      :      0.62s CPU      0.65s WALL
+
+
+   This run was terminated on:  13:44:40   3Oct2021            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

tests/parsers/fixtures/projwfc/xml_parse/data-file-schema.xml

@@ -0,0 +1 @@
+I am not a properly formatted XML file! 😭

tests/parsers/test_projwfc.py

@@ -2,23 +2,40 @@
 # pylint: disable=redefined-outer-name
 """Tests for the `ProjwfcParser`."""
 
+import pytest
 
-def test_projwfc_nonpolarised(fixture_localhost, generate_calc_job_node, generate_parser, data_regression, tmpdir):
-    """Test ``ProjwfcParser`` on the results of a non-polarised ``projwfc.x`` calculation."""
-    entry_point_calc_job = 'quantumespresso.projwfc'
-    entry_point_parser = 'quantumespresso.projwfc'
 
-    retrieve_temporary_list = ['data-file-schema.xml']
-    attributes = {'retrieve_temporary_list': retrieve_temporary_list}
+@pytest.fixture
+def generate_projwfc_node(generate_calc_job_node, fixture_localhost, tmpdir):
+    """Fixture to constructure a ``projwfc.x`` calcjob node for a specified test."""
 
-    node = generate_calc_job_node(
-        entry_point_name=entry_point_calc_job,
-        computer=fixture_localhost,
-        test_name='nonpolarised',
-        attributes=attributes,
-        retrieve_temporary=(tmpdir, retrieve_temporary_list)
-    )
-    parser = generate_parser(entry_point_parser)
+    def _generate_projwfc_node(test_name):
+        """Generate a mock ``ProjwfcCalculation`` node for testing the parsing.
+
+        :param test_name: The name of the test folder that contains the output files.
+        """
+        entry_point_calc_job = 'quantumespresso.projwfc'
+
+        retrieve_temporary_list = ['data-file-schema.xml']
+        attributes = {'retrieve_temporary_list': retrieve_temporary_list}
+
+        node = generate_calc_job_node(
+            entry_point_name=entry_point_calc_job,
+            computer=fixture_localhost,
+            test_name=test_name,
+            attributes=attributes,
+            retrieve_temporary=(tmpdir, retrieve_temporary_list)
+        )
+        return node
+
+    return _generate_projwfc_node
+
+
+@pytest.mark.parametrize('test_name', ('nonpolarised', 'noncollinear', 'spinorbit'))
+def test_projwfc(generate_projwfc_node, generate_parser, data_regression, tmpdir, test_name):
+    """Test ``ProjwfcParser`` on the results of a non-polarised ``projwfc.x`` calculation."""
+    node = generate_projwfc_node(test_name)
+    parser = generate_parser('quantumespresso.projwfc')
     results, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir)
 
     assert calcfunction.is_finished, calcfunction.exception
@@ -35,22 +52,10 @@ def test_projwfc_nonpolarised(fixture_localhost, generate_calc_job_node, generat
     })
 
 
-def test_projwfc_spinpolarised(fixture_localhost, generate_calc_job_node, generate_parser, data_regression, tmpdir):
+def test_projwfc_spinpolarised(generate_projwfc_node, generate_parser, data_regression, tmpdir):
     """Test ``ProjwfcParser`` on the results of a spin-polarised ``projwfc.x`` calculation."""
-    entry_point_calc_job = 'quantumespresso.projwfc'
-    entry_point_parser = 'quantumespresso.projwfc'
-
-    retrieve_temporary_list = ['data-file-schema.xml']
-    attributes = {'retrieve_temporary_list': retrieve_temporary_list}
-
-    node = generate_calc_job_node(
-        entry_point_name=entry_point_calc_job,
-        computer=fixture_localhost,
-        test_name='spinpolarised',
-        attributes=attributes,
-        retrieve_temporary=(tmpdir, retrieve_temporary_list)
-    )
-    parser = generate_parser(entry_point_parser)
+    node = generate_projwfc_node('spinpolarised')
+    parser = generate_parser('quantumespresso.projwfc')
     results, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir)
 
     assert calcfunction.is_finished, calcfunction.exception
@@ -70,65 +75,30 @@ def test_projwfc_spinpolarised(fixture_localhost, generate_calc_job_node, genera
     })
 
 
-def test_projwfc_noncollinear(fixture_localhost, generate_calc_job_node, generate_parser, data_regression, tmpdir):
-    """Test ``ProjwfcParser`` on the results of a noncollinear ``projwfc.x`` calculation."""
-    entry_point_calc_job = 'quantumespresso.projwfc'
-    entry_point_parser = 'quantumespresso.projwfc'
-
-    retrieve_temporary_list = ['data-file-schema.xml']
-    attributes = {'retrieve_temporary_list': retrieve_temporary_list}
-
+def test_projwfc_no_retrieved_temporary(generate_calc_job_node, fixture_localhost, generate_parser):
+    """Test ``ProjwfcParser`` fails when the retrieved temporary folder is missing."""
     node = generate_calc_job_node(
-        entry_point_name=entry_point_calc_job,
+        entry_point_name='quantumespresso.projwfc',
         computer=fixture_localhost,
-        test_name='noncollinear',
-        attributes=attributes,
-        retrieve_temporary=(tmpdir, retrieve_temporary_list)
+        test_name='xml_missing',
     )
-    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
-
-    for link_name in ['output_parameters', 'Dos', 'bands', 'projections']:
-        assert link_name in results, list(results.keys())
-
-    data_regression.check({
-        'Dos': results['Dos'].attributes,
-        'bands': results['bands'].attributes,
-        'projections':
-        {k: v for k, v in results['projections'].attributes.items() if k not in ['reference_bandsdata_uuid']}
-    })
-
-
-def test_projwfc_spinorbit(fixture_localhost, generate_calc_job_node, generate_parser, data_regression, tmpdir):
-    """Test ``ProjwfcParser`` on the results of a spinorbit ``projwfc.x`` calculation."""
-    entry_point_calc_job = 'quantumespresso.projwfc'
-    entry_point_parser = 'quantumespresso.projwfc'
-
-    retrieve_temporary_list = ['data-file-schema.xml']
-    attributes = {'retrieve_temporary_list': retrieve_temporary_list}
-
-    node = generate_calc_job_node(
-        entry_point_name=entry_point_calc_job,
-        computer=fixture_localhost,
-        test_name='spinorbit',
-        attributes=attributes,
-        retrieve_temporary=(tmpdir, retrieve_temporary_list)
-    )
-    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
-
-    for link_name in ['output_parameters', 'Dos', 'bands', 'projections']:
-        assert link_name in results, list(results.keys())
-
-    data_regression.check({
-        'Dos': results['Dos'].attributes,
-        'bands': results['bands'].attributes,
-        'projections':
-        {k: v for k, v in results['projections'].attributes.items() if k not in ['reference_bandsdata_uuid']}
-    })
+    parser = generate_parser('quantumespresso.projwfc')
+    _, calcfunction = parser.parse_from_node(node, store_provenance=False)
+
+    assert calcfunction.is_failed, calcfunction.process_state
+    assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_NO_RETRIEVED_TEMPORARY_FOLDER.status
+
+
+@pytest.mark.parametrize('test_name, exit_status', (
+    ['xml_missing', 303],
+    ['xml_parse', 321],
+    ['xml_format', 322],
+))
+def test_projwfc_xml_failures(generate_projwfc_node, generate_parser, tmpdir, test_name, exit_status):
+    """Test ``ProjwfcParser`` fails when the XML is missing."""
+    node = generate_projwfc_node(test_name)
+    parser = generate_parser('quantumespresso.projwfc')
+    _, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir)
+
+    assert calcfunction.is_failed, calcfunction.process_state
+    assert calcfunction.exit_status == exit_status