PwCalculation: Add exit code and handler for scale_h error (#913)

This exit code appears when a cell relaxation produces a significant
volume contraction. This means the pseudopotentials tables must be
recalculated. This parameter is controlled by `CELL.cell_factor`.

The solution, as suggested by the Quantum ESPRESSO error itself, is to
restart with an increased `cell_factor`. The handler restarts from
scratch using the last output structure, doubling the cell factor which
should be 2 by default.

src/aiida_quantumespresso/calculations/pw.py

@@ -162,6 +162,9 @@ def define(cls, spec):
             message='The electronic minimization cycle did not reach self-consistency.')
         spec.exit_code(541, 'ERROR_SYMMETRY_NON_ORTHOGONAL_OPERATION',
             message='The variable cell optimization broke the symmetry of the k-points.')
+        spec.exit_code(542, 'ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION',
+            message=('The cell relaxation caused a significant volume contraction '
+                     'and there is not enough space allocated for radial FFT.'))
 
         # Strong warnings about calculation results, but something tells us that you're ok with that
         spec.exit_code(710, 'WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED',

src/aiida_quantumespresso/parsers/parse_raw/pw.py

@@ -256,6 +256,7 @@ def detect_important_message(logs, line):
             'probably because G_par is NOT a reciprocal lattice vector': 'ERROR_G_PAR',
             'eigenvectors failed to converge': 'ERROR_EIGENVECTOR_CONVERGENCE',
             'Error in routine broyden': 'ERROR_BROYDEN_FACTORIZATION',
+            'Not enough space allocated for radial FFT: try restarting with a larger cell_factor': 'ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION',
             REG_ERROR_NPOOLS_TOO_HIGH: 'ERROR_NPOOLS_TOO_HIGH',
         },
         'warning': {

src/aiida_quantumespresso/parsers/pw.py

@@ -153,6 +153,7 @@ def validate_premature_exit(self, logs):
             'ERROR_G_PAR',
             'ERROR_EIGENVECTOR_CONVERGENCE',
             'ERROR_BROYDEN_FACTORIZATION',
+            'ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION',
         ]:
             if error_label in logs['error']:
                 return self.exit_codes.get(error_label)

src/aiida_quantumespresso/workflows/pw/base.py

@@ -483,6 +483,32 @@ def handle_relax_recoverable_ionic_convergence_error(self, calculation):
         self.report_error_handled(calculation, action)
         return ProcessHandlerReport(True)
 
+    @process_handler(
+        priority=559, exit_codes=[
+            PwCalculation.exit_codes.ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION,
+        ]
+    )
+    def handle_vcrelax_recoverable_fft_significant_volume_contraction_error(self, calculation):
+        """Handle exit code for recoverable `vc-relax` calculations with significant volume contraction.
+
+        This exit code appears when a cell relaxation produces a significant volume scaling (contraction or expansion).
+        This means the pseudopotentials tables must be recalculated. This parameter is controlled by `CELL.cell_factor`.
+        The solution, as suggested by the QuantumESPRESSO error itself, is to restart with an increased `cell_factor`.
+        We then start from scratch using the last output structure and we double the cell factor.
+        """
+        self.ctx.inputs.structure = calculation.outputs.output_structure
+        self.ctx.inputs.parameters.setdefault('CELL', {})  # as it is not compulsory for ``vc-relax`` calculations
+        cell_factor = 2 * self.ctx.inputs.parameters['CELL'].get('cell_factor', 2)
+        self.ctx.inputs.parameters['CELL']['cell_factor'] = cell_factor
+
+        self.set_restart_type(RestartType.FROM_SCRATCH)
+        action = (
+            'significant volume scaling but clean shutdown: '
+            f'restarting from scratch using output structure and ``cell_factor = {cell_factor}``.'
+        )
+        self.report_error_handled(calculation, action)
+        return ProcessHandlerReport(True)
+
     @process_handler(
         priority=550,
         exit_codes=[

tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/CRASH

@@ -0,0 +1,4 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+     Error in routine scale_h (1):
+     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction_stdout/CRASH

@@ -0,0 +1 @@
+../vcrelax_failed_fft_significant_volume_contraction/CRASH

tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction_stdout/aiida.out

@@ -0,0 +1,6 @@
+# NOTE: lines of output removed
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+     Error in routine scale_h (1):
+     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+# NOTE: lines of output removed

tests/parsers/test_pw.py

@@ -1093,7 +1093,27 @@ def test_pw_vcrelax_failed_not_converged_nstep(
     assert 'output_kpoints' in results
     assert 'output_parameters' in results
     assert 'output_structure' in results
-    assert 'output_trajectory' in results
+
+
+@pytest.mark.parametrize('filename', ('', '_stdout'))
+def test_pw_vcrelax_failed_fft_significant_volume_contraction(
+    fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, filename
+):
+    """Test a `vc-relax` that failed due to significant volume contraction."""
+    name = f'vcrelax_failed_fft_significant_volume_contraction{filename}'
+    entry_point_calc_job = 'quantumespresso.pw'
+    entry_point_parser = 'quantumespresso.pw'
+
+    inputs = generate_inputs(calculation_type='vc-relax')
+    node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, inputs)
+    parser = generate_parser(entry_point_parser)
+    results, calcfunction = parser.parse_from_node(node, store_provenance=False)
+    expected_exit_status = node.process_class.exit_codes.ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION.status
+
+    assert calcfunction.is_failed
+    assert calcfunction.exit_status == expected_exit_status
+    assert orm.Log.collection.get_logs_for(node)
+    assert 'output_structure' in results
 
 
 def test_magnetic_moments_v68(

tests/workflows/pw/test_base.py

@@ -172,6 +172,24 @@ def test_handle_relax_recoverable_ionic_convergence_error(generate_workchain_pw,
     assert result.status == 0
 
 
+def test_handle_vcrelax_recoverable_fft_significant_volume_contraction_error(generate_workchain_pw, generate_structure):
+    """Test `PwBaseWorkChain.handle_vcrelax_recoverable_fft_significant_volume_contraction_error`."""
+    exit_code = PwCalculation.exit_codes.ERROR_RADIAL_FFT_SIGNIFICANT_VOLUME_CONTRACTION
+    structure = generate_structure()
+    process = generate_workchain_pw(pw_outputs={'output_structure': structure}, exit_code=exit_code)
+    process.setup()
+
+    result = process.handle_vcrelax_recoverable_fft_significant_volume_contraction_error(process.ctx.children[-1])
+    assert isinstance(result, ProcessHandlerReport)
+    assert result.do_break
+    assert result.exit_code.status == 0
+    assert process.ctx.inputs.parameters['CONTROL']['restart_mode'] == 'from_scratch'
+    assert process.ctx.inputs.parameters['CELL']['cell_factor'] == 4
+
+    result = process.inspect_process()
+    assert result.status == 0
+
+
 def test_handle_electronic_convergence_warning(generate_workchain_pw, generate_structure):
     """Test `PwBaseWorkChain.handle_electronic_convergence_warning`."""
     inputs = generate_workchain_pw(return_inputs=True)