👌 Parser: add exit codes for diverging Hubbard parameters (#110)

Fixes #102

When the value of an Hubbard parameter is too large,
fortran converts it into a string such as `*****`. This
makes it impossible to parse. At the same time, it is
a signature that the Hubbard parameter is diverging,
and therefore one should stop the self-consistent
cycle as early as possible.

Author: bastonero

src/aiida_hubbard/calculations/hp.py

@@ -200,6 +200,8 @@ def define(cls, spec):
             message='The code failed to reconstruct the full chi matrix as some chi matrices were missing')
         spec.exit_code(495, 'ERROR_INCOMPATIBLE_FFT_GRID',
             message='The code failed due an incompatible FFT grid.')
+        spec.exit_code(600, 'ERROR_DIVERGING_HUBBARD_PARAMETERS',
+            message='The linear response calculation returned diverging parameters.')
         # yapf: enable
 
     @classproperty

src/aiida_hubbard/parsers/hp.py

@@ -52,7 +52,9 @@ def parse(self, **kwargs):
             # If the `HUBBARD.dat` is not produced, it means it is an "only Hubbard U" calculation,
             # thus we set the Hubbard parameters from the ``hubbard`` output, which contains the onsite U.
             try:
-                self.parse_hubbard_dat(kwargs['retrieved_temporary_folder'])
+                exit_code = self.parse_hubbard_dat(kwargs['retrieved_temporary_folder'])
+                if exit_code:
+                    return exit_code
             except (KeyError, FileNotFoundError):
                 self.get_hubbard_structure()
 
@@ -151,7 +153,10 @@ def parse_hubbard(self):
         try:
             with self.retrieved.base.repository.open(filename, 'r') as handle:
                 parsed_data = self.parse_hubbard_content(handle)
-        except IOError:
+        except (IOError, ValueError) as exc:
+            if isinstance(exc, ValueError):
+                return self.exit_codes.ERROR_DIVERGING_HUBBARD_PARAMETERS
+
             if self.is_complete_calculation:
                 return self.exit_codes.ERROR_OUTPUT_HUBBARD_MISSING
         else:
@@ -219,7 +224,10 @@ def parse_hubbard_dat(self, folder_path):
 
         hubbard_structure.clear_hubbard_parameters()
         hubbard_utils = HubbardUtils(hubbard_structure)
-        hubbard_utils.parse_hubbard_dat(filepath=filepath)
+        try:
+            hubbard_utils.parse_hubbard_dat(filepath=filepath)
+        except ValueError:
+            return self.exit_codes.ERROR_DIVERGING_HUBBARD_PARAMETERS
 
         if intersites is None:
             self.out('hubbard_structure', hubbard_utils.hubbard_structure)
@@ -318,6 +326,12 @@ def parse_hubbard_content(self, handle):
                     if subline:
                         subline_number += 1
                         subdata = subline.split()
+
+                        try:
+                            value = float(subdata[7])
+                        except ValueError as exc:
+                            raise ValueError(f'could not parse `{subdata[7]}` value from line `{subline}`') from exc
+
                         result['hubbard_U']['sites'].append({
                             'index': int(subdata[0]) - 1,  # QE indices start from 1
                             'type': int(subdata[1]),
@@ -326,7 +340,7 @@ def parse_hubbard_content(self, handle):
                             'new_type': int(subdata[4]),
                             'new_kind': subdata[5],
                             'manifold': subdata[6],
-                            'value': float(subdata[7]),
+                            'value': value,
                         })
                     else:
                         parsed = True

tests/parsers/fixtures/hp/diverging_default/aiida.Hubbard_parameters.dat

@@ -0,0 +1,29 @@
+
+  =-------------------------------------------------------------------=
+
+                           Hubbard U parameters:
+
+       site n.  type  label  spin  new_type  new_label  manifold  Hubbard U (eV)
+         1        1    Co      1      1         Co        3d         *****
+
+  =-------------------------------------------------------------------=
+
+
+          chi0 matrix :
+   -0.270848
+
+
+          chi matrix :
+   -0.086463
+
+
+        chi0^{-1} matrix :
+   -3.692112
+
+
+        chi^{-1} matrix :
+  -11.565582
+
+
+         Hubbard matrix :
+    7.873470

tests/parsers/fixtures/hp/diverging_default/aiida.chi.dat

@@ -0,0 +1,5 @@
+         chi0 :
+    -0.270847692461309
+
+         chi :
+    -0.086463439940486

tests/parsers/fixtures/hp/diverging_default/aiida.in

@@ -0,0 +1,9 @@
+&INPUTHP
+  conv_thr_chi =   1.0000000000d-06
+  iverbosity = 2
+  nq1 = 1
+  nq2 = 1
+  nq3 = 1
+  outdir = 'out'
+  prefix = 'aiida'
+/