👌 Parser: add S matrix not positive definite exit code (#109)

Fixes #103

Author: bastonero

src/aiida_hubbard/calculations/hp.py

@@ -194,6 +194,8 @@ def define(cls, spec):
             message='The electronic minimization cycle did not reach self-consistency.')
         spec.exit_code(462, 'ERROR_COMPUTING_CHOLESKY',
             message='The code failed during the cholesky factorization.')
+        spec.exit_code(464, 'ERROR_S_MATRIX_NOT_POSITIVE_DEFINITE',
+            message='The S matrix was found to be not positive definite.')
         spec.exit_code(490, 'ERROR_MISSING_CHI_MATRICES',
             message='The code failed to reconstruct the full chi matrix as some chi matrices were missing')
         spec.exit_code(495, 'ERROR_INCOMPATIBLE_FFT_GRID',

src/aiida_hubbard/parsers/hp.py

@@ -133,6 +133,7 @@ def validate_premature_exit(self, logs):
             'ERROR_MISSING_PERTURBATION_FILE',
             'ERROR_CONVERGENCE_NOT_REACHED',
             'ERROR_COMPUTING_CHOLESKY',
+            'ERROR_S_MATRIX_NOT_POSITIVE_DEFINITE',
             'ERROR_MISSING_CHI_MATRICES',
             'ERROR_INCOMPATIBLE_FFT_GRID',
             'ERROR_FERMI_SHIFT',

src/aiida_hubbard/parsers/parse_raw/hp.py

@@ -84,6 +84,7 @@ def detect_important_message(logs, line):
             'Maximum CPU time exceeded': 'ERROR_OUT_OF_WALLTIME',
             'reading inputhp namelist': 'ERROR_INVALID_NAMELIST',
             'problems computing cholesky': 'ERROR_COMPUTING_CHOLESKY',
+            'S matrix not positive definite': 'ERROR_S_MATRIX_NOT_POSITIVE_DEFINITE',
             'Reconstruction problem: some chi were not found': 'ERROR_MISSING_CHI_MATRICES',
             'incompatible FFT grid': 'ERROR_INCOMPATIBLE_FFT_GRID',
             REG_ERROR_CONVERGENCE_NOT_REACHED: 'ERROR_CONVERGENCE_NOT_REACHED',

tests/parsers/fixtures/hp/failed_s_matrix_not_positive_definite/aiida.out

@@ -0,0 +1,7 @@
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+     Error in routine cdiaghg (301):
+     S matrix not positive definite
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+     stopping ...

tests/parsers/test_hp.py

@@ -342,6 +342,7 @@ def test_hp_failed_invalid_namelist(aiida_localhost, generate_calc_job_node, gen
     ('failed_fermi_shift', HpCalculation.exit_codes.ERROR_FERMI_SHIFT.status),
     ('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
     ('failed_computing_cholesky', HpCalculation.exit_codes.ERROR_COMPUTING_CHOLESKY.status),
+    ('failed_s_matrix_not_positive_definite', HpCalculation.exit_codes.ERROR_S_MATRIX_NOT_POSITIVE_DEFINITE.status),
     ('failed_missing_chi_matrices', HpCalculation.exit_codes.ERROR_MISSING_CHI_MATRICES.status),
     ('failed_incompatible_fft_grid', HpCalculation.exit_codes.ERROR_INCOMPATIBLE_FFT_GRID.status),
 ))