From 1f554939c373378ee4d1edf0fc8dc05a480e4ae1 Mon Sep 17 00:00:00 2001
From: bastonero <bastonero.lorenzo@gmail.com>
Date: Wed, 26 Jun 2024 22:06:27 +0000
Subject: [PATCH] Address review 2

---
 .../parsers/parse_raw/ph.py                   | 25 +++++++++----------
 src/aiida_quantumespresso/parsers/ph.py       |  7 +++---
 .../test_ph/test_ph_initialization.yml        | 25 -------------------
 3 files changed, 16 insertions(+), 41 deletions(-)

diff --git a/src/aiida_quantumespresso/parsers/parse_raw/ph.py b/src/aiida_quantumespresso/parsers/parse_raw/ph.py
index 636e17d6d..2dc2d5ddb 100644
--- a/src/aiida_quantumespresso/parsers/parse_raw/ph.py
+++ b/src/aiida_quantumespresso/parsers/parse_raw/ph.py
@@ -442,16 +442,16 @@ def parse_ph_dynmat(data, logs, lattice_parameter=None, also_eigenvectors=False,
     return parsed_data
 
 
-def parse_initialization_qpoints(stdout: str) -> tuple[dict, bool]:
+def parse_initialization_qpoints(stdout: str) -> dict:
     """Return the number of q-points from an initialization run.
 
     Here, the initialization run refers to the one performed by specifying
     `start_irr` and `last_irr` to 0 in the inputs.
 
-    :return: (parsed dictionary, error found), the last is a boolean
-        regarding whether an expected quantity has not been properly
-        parse; it also checks that the number of q-points parsed within
-        parenthesis  and the amount of q-points parsed from coordinaes coincide.
+    :return: parsed dictionary
+
+    :raise: `RuntimeError` if the number of q-points cannot be parsed or it
+        differs from the number of q-points in the stdout list.
     """
     import re
 
@@ -462,6 +462,8 @@ def parse_initialization_qpoints(stdout: str) -> tuple[dict, bool]:
     match = re.search(pattern, stdout)
     if match:
         parameters.update({'number_of_qpoints': int(match.group(1))})
+    else:
+        raise RuntimeError('the number of q-points cannot be parsed')
 
     # Regular expression pattern to match the q-points section
     pattern = r'\(\s*\d+\s*q-points\):\s*\n\s*N\s*xq\(1\)\s*xq\(2\)\s*xq\(3\)\s*\n((?:\s*\d+\s*[\d\.\-\s]+\n?)*)'
@@ -475,13 +477,10 @@ def parse_initialization_qpoints(stdout: str) -> tuple[dict, bool]:
 
         coords = re.findall(coord_pattern, q_points_block) # Find all coordinates in the block
         q_points = [list(map(float, coord)) for coord in coords]
+    else:
+        raise RuntimeError('the list of q-points cannot be parsed')
 
-        parameters.update({'q_points': q_points})
-
-    if 'number_of_qpoints' not in parameters and 'q_points' not in parameters:
-        return parameters, False
-
-    if parameters['number_of_qpoints'] != len(parameters['q_points']):
-        return parameters, False
+    if parameters['number_of_qpoints'] != len(q_points):
+        raise RuntimeError('the number of q-points do not coincde with the number of listed q-points')
 
-    return parameters, True
+    return parameters
diff --git a/src/aiida_quantumespresso/parsers/ph.py b/src/aiida_quantumespresso/parsers/ph.py
index abe6d6b3e..5b8fc3d25 100644
--- a/src/aiida_quantumespresso/parsers/ph.py
+++ b/src/aiida_quantumespresso/parsers/ph.py
@@ -44,11 +44,12 @@ def parse(self, **kwargs):
         # When `start_irr` and `last_irr` are set to 0, `JOB DONE` is not in stdout (expected behaviour).
         # Though, we at least expect that `stdout` is not empty, otherwise something went wrong.
         if stdout and _is_initialization(self.node.inputs.parameters.get_dict()):
-            parameters, parsed_ok = parse_initialization_qpoints(stdout)
-            if parsed_ok:
+            try:
+                parameters = parse_initialization_qpoints(stdout)
                 self.out('output_parameters', orm.Dict(parameters))
                 return
-            # we let it go, as it should exit with STDOUT_INCOMPLETE or similar
+            except RuntimeError as exc:
+                logs.error.append('ERROR_OUTPUT_STDOUT_INCOMPLETE')
 
         # If the scheduler detected OOW, simply keep that exit code by not returning anything more specific.
         if self.node.exit_status == PhCalculation.exit_codes.ERROR_SCHEDULER_OUT_OF_WALLTIME:
diff --git a/tests/parsers/test_ph/test_ph_initialization.yml b/tests/parsers/test_ph/test_ph_initialization.yml
index 5a62dd333..1945c22a3 100644
--- a/tests/parsers/test_ph/test_ph_initialization.yml
+++ b/tests/parsers/test_ph/test_ph_initialization.yml
@@ -1,26 +1 @@
 number_of_qpoints: 8
-q_points:
-- - 0.0
-  - 0.0
-  - 0.0
-- - 0.0
-  - 0.0
-  - -0.061660223
-- - 0.0
-  - -0.577350269
-  - 0.0
-- - 0.0
-  - -0.577350269
-  - -0.061660223
-- - -0.5
-  - -0.288675135
-  - 0.0
-- - -0.5
-  - -0.288675135
-  - -0.061660223
-- - -0.5
-  - -0.866025404
-  - 0.0
-- - -0.5
-  - -0.866025404
-  - -0.061660223