Set default outputs (#4)

src/ase_quantumespresso/espresso.py

@@ -64,8 +64,11 @@ def read_results(self, directory):
 
         results = parser.results
         results["exit_code"] = exit_code
-        results.setdefault("energy", results["output_parameters"].get("energy", None))
-        results["atoms"] = results.get("output_structure", None)
+        for key in ["kpoints", "band", "trajectory", "structure", "atomic_occupations"]:
+            results.setdefault(key, None)
+        results["atoms"] = results.pop("structure", None)
+        results.setdefault("parameters", {})
+        results.setdefault("energy", results["parameters"].get("energy", None))
         return results
 
 

src/ase_quantumespresso/parsers/dos.py

@@ -32,7 +32,7 @@ def parse(self, **kwargs):
         if base_exit_code:
             return self.exit(base_exit_code, logs)
 
-        self.out("output_parameters", parsed_stdout)
+        self.out("parameters", parsed_stdout)
 
         if "ERROR_OUTPUT_STDOUT_INCOMPLETE" in logs.error:
             return self.exit(self.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE, logs)

src/ase_quantumespresso/parsers/exit_code.py

@@ -7,6 +7,22 @@ class PwExitCodes:
     ERROR_NO_RETRIEVED_TEMPORARY_FOLDER: ExitCode = ExitCode(
         301, "The retrieved temporary folder could not be accessed."
     )
+    ERROR_OUTPUT_STDOUT_MISSING: ExitCode = ExitCode(
+        302, "The retrieved folder did not contain the required stdout output file."
+    )
+    ERROR_OUTPUT_STDOUT_READ: ExitCode = ExitCode(
+        310, "The stdout output file could not be read."
+    )
+    ERROR_OUTPUT_STDOUT_PARSE: ExitCode = ExitCode(
+        311, "The stdout output file could not be parsed."
+    )
+    ERROR_OUTPUT_STDOUT_INCOMPLETE: ExitCode = ExitCode(
+        312,
+        "The stdout output file was incomplete probably because the calculation got interrupted.",
+    )
+    ERROR_OUT_OF_WALLTIME: ExitCode = ExitCode(
+        400, "The calculation stopped prematurely because it ran out of walltime."
+    )
     ERROR_OUTPUT_XML_MISSING: ExitCode = ExitCode(
         303, "The folder did not contain the required XML file."
     )

src/ase_quantumespresso/parsers/ld1.py

@@ -31,7 +31,7 @@ def parse(self, **kwargs):
         if base_exit_code:
             return self.exit(base_exit_code, logs)
 
-        self.out("output_parameters", parsed_stdout)
+        self.out("parameters", parsed_stdout)
 
         if "ERROR_OUTPUT_STDOUT_INCOMPLETE" in logs.error:
             return self.exit(self.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE, logs)

src/ase_quantumespresso/parsers/projwfc.py

@@ -57,7 +57,7 @@ def parse(self, **kwargs):
         if base_exit_code:
             return self.exit(base_exit_code, logs)
 
-        self.out("output_parameters", parsed_data)
+        self.out("parameters", parsed_data)
 
         if "ERROR_OUTPUT_STDOUT_INCOMPLETE" in logs.error:
             return self.exit(self.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE, logs)

src/ase_quantumespresso/parsers/pw.py

@@ -116,30 +116,22 @@ def parse(self, **kwargs):
 
         # Only attach the `KpointsData` as output if there will be no `BandsData` output and inputs were defined as mesh
         if kpoints and not bands and not input_kpoints_explicit:
-            self.out("output_kpoints", kpoints)
-        else:
-            self.out("output_kpoints", None)
+            self.out("kpoints", kpoints)
 
         if bands:
-            self.out("output_band", bands)
-        else:
-            self.out("output_band", None)
+            self.out("band", bands)
 
         if trajectory:
-            self.out("output_trajectory", trajectory)
-        else:
-            self.out("output_trajectory", None)
+            self.out("trajectory", trajectory)
 
-        self.out("output_structure", structure)
+        self.out("structure", structure)
 
         # Separate the atomic_occupations dictionary in its own node if it is present
         atomic_occupations = parsed_parameters.pop("atomic_occupations", None)
         if atomic_occupations:
-            self.out("output_atomic_occupations", atomic_occupations)
-        else:
-            self.out("output_atomic_occupations", None)
+            self.out("atomic_occupations", atomic_occupations)
 
-        self.out("output_parameters", parsed_parameters)
+        self.out("parameters", parsed_parameters)
 
         # Emit the logs returned by the XML and stdout parsing through the logger
         # If the calculation was an initialization run, reset the XML logs because they will contain a lot of verbose
@@ -413,7 +405,12 @@ def parse_xml(self, dir_with_bands=None, parser_options=None):
             return parsed_data, logs
 
         try:
-            with open(self.directory / "pwscf.save" / xml_files[0]) as xml_file:
+            ourdir = (
+                self.parameters["input_data"].get("CONTROL", {}).get("outdir", "./")
+            )
+            with open(
+                self.directory / ourdir / "pwscf.save" / xml_files[0]
+            ) as xml_file:
                 parsed_data, logs = parse_xml(xml_file, dir_with_bands)
         except IOError:
             self.exit_code_xml = self.exit_codes.ERROR_OUTPUT_XML_READ