SOF-5353 - Add application version reporting to espresso units

express/parsers/apps/espresso/formats/espresso_640xml.py

@@ -25,6 +25,16 @@ def steps(self):
             self._steps = sorted(self.root.findall("step"), key=lambda node: int(node.get("n_step")))
         return self._steps
 
+    def application_version(self) -> str:
+        """
+        Returns the version of Espresso found in the XML file.
+        Returns:
+            str: The version of the application
+        """
+        creator_node = self.traverse_xml(self.root, ("general_info", "creator"))
+        creator_version = creator_node.get("VERSION", default="VERSION_NOT_FOUND")
+        return creator_version
+
     def fermi_energy(self) -> float:
         """
         Extracts fermi energy.

express/parsers/apps/espresso/formats/espresso_legacyxml.py

@@ -45,6 +45,16 @@ def _get_xml_tag_value(self, tag):
         result = TAG_VALUE_CAST_MAP[type](tag.text, size, columns)
         return result[0][0] if size == 1 and type not in ['logical', 'character'] else result
 
+    def application_version(self) -> str:
+        """
+        Returns the version of Espresso found in the XML file.
+        Returns:
+            str: The version of the application
+        """
+        creator_node = self.traverse_xml(self.root, ("HEADER", "CREATOR"))
+        creator_version = creator_node.get("VERSION", default="VERSION_NOT_FOUND")
+        return creator_version
+
     def fermi_energy(self):
         """
         Extracts fermi energy.

express/parsers/apps/espresso/parser.py

@@ -61,6 +61,27 @@ def find_xml_file(self):
                             is_sternheimer_gw and settings.STERNHEIMER_GW0_DIR_PATTERN in file_path):
                         return file_path
 
+    def application_version(self) -> str:
+        """
+        Returns the version of Espresso found in the XML file.
+        Returns:
+            str: The version of the application
+        """
+        # This dict maps the version reported by the XML parser to the full version number, for use in the rest of
+        # our platform
+        versions_map = {
+            "6.5": "6.5.0",
+            "6.6": "6.6.0",
+            "6.7MaX": "6.7.0",
+            "6.7": "6.7.0",
+            "6.8": "6.8.0"
+
+        }
+        parsed_version = self.xml_parser.application_version()
+        version = versions_map.get(parsed_version, parsed_version)
+        return version
+
+
     def total_energy(self) -> float:
         """
         Returns total energy.
@@ -360,3 +381,4 @@ def final_structure_strings(self) -> List[str]:
                 print(f"exception finalizing structures: {repr(e)}")
                 pass
         return structures
+

tests/manifest.yaml

@@ -36,6 +36,8 @@ tests:
     comparison: assertDeepAlmostEqual
   final_lattice_vectors:
     comparison: assertDeepAlmostEqual
+  application_version:
+    comparison: assertDeepAlmostEqual
 
 test_config_schema:
   - name: name
@@ -77,6 +79,7 @@ applications: # fixtures/
           - atomic_forces
           - total_energy_contributions
           - final_lattice_vectors
+          - application_version
       - subdir: projwfc.x/dos
         filename: projwfc.out
         tests:
@@ -101,6 +104,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
       - subdir: pw.x/pw_vc_relax
         filename: pw.out
         tests:
@@ -112,6 +116,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
     6.5.0:
       - subdir: pw.x/pw_scf
         filename: pw.out
@@ -124,6 +129,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
       - subdir: pw.x/pw_vc_relax
         filename: pw.out
         tests:
@@ -135,6 +141,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
     6.6.0:
       - subdir: pw.x/pw_scf
         filename: pw.out
@@ -147,6 +154,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
       - subdir: pw.x/pw_vc_relax
         filename: pw.out
         tests:
@@ -158,6 +166,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
     6.7.0:
       - subdir: pw.x/pw_scf
         filename: pw.out
@@ -170,6 +179,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
       - subdir: pw.x/pw_vc_relax
         filename: pw.out
         tests:
@@ -181,6 +191,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
     6.8.0:
       - subdir: pw.x/pw_scf
         filename: pw.out
@@ -193,6 +204,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
       - subdir: pw.x/pw_vc_relax
         filename: pw.out
         tests:
@@ -204,6 +216,7 @@ applications: # fixtures/
           - final_lattice_vectors
           - name: eigenvalues_at_kpoints
             actual_index: 0
+          - application_version
 
   vasp:
     5.3.5: