Add tests for restart validation

aiidateam · Sep 21, 2021 · 335da8f · 335da8f
1 parent 600681c
commit 335da8f
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Showing 5 changed files with 89 additions and 12 deletions.
diff --git a/aiida_quantumespresso/calculations/pw.py b/aiida_quantumespresso/calculations/pw.py
@@ -177,7 +177,7 @@ def validate_inputs(value, _):
                 return f'`restart_mode` should be set to `from_scratch` for a `{calculation_type}` calculation.'
         elif 'parent_folder' in value:
             if not any([
-                parameters.get('CONTROL', {}).get('calculation', None) == 'restart',
+                parameters.get('CONTROL', {}).get('restart_mode', None) == 'restart',
                 parameters.get('ELECTRONS', {}).get('startingpot', None) == 'file',
                 parameters.get('ELECTRONS', {}).get('startingwfc', None) == 'file'
             ]):

diff --git a/tests/calculations/test_pw.py b/tests/calculations/test_pw.py
@@ -250,3 +250,67 @@ def test_pw_parallelization_duplicate_cmdline_flag(fixture_sandbox, generate_cal
     with pytest.raises(InputValidationError) as exc:
         generate_calc_job(fixture_sandbox, entry_point_name, inputs)
     assert 'Conflicting' in str(exc.value)
+
+
+@pytest.mark.parametrize('calculation', ['nscf', 'bands', 'scf', 'relax', 'vc-relax'])
+def test_pw_validate_inputs_restart(
+    fixture_sandbox, generate_calc_job, generate_inputs_pw, fixture_localhost, generate_remote_data, calculation
+):
+    """Test the input validation of restart settings for the ``PwCalculation``."""
+    remote_data = generate_remote_data(computer=fixture_localhost, remote_path='/cat_stevens')
+    entry_point_name = 'quantumespresso.pw'
+
+    inputs = generate_inputs_pw()
+    parameters = inputs['parameters'].get_dict()
+    parameters['CONTROL']['calculation'] = calculation
+
+    if calculation in ('nscf', 'bands'):
+
+        # No parent_folder -> raise
+        inputs['parameters'] = orm.Dict(dict=parameters)
+        with pytest.raises(ValueError) as exc:
+            generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+        assert f'`parent_folder` not provided for `{calculation}` calculation.' in str(exc.value)
+
+        # Parent_folder + defaults -> works
+        inputs['parent_folder'] = remote_data
+        generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+
+        # Set `startingpot` to `'atomic'` -> raise
+        parameters['ELECTRONS']['startingpot'] = 'atomic'
+        inputs['parameters'] = orm.Dict(dict=parameters)
+        with pytest.raises(ValueError) as exc:
+            generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+        assert f'`startingpot` should be set to `file` for a `{calculation}` calculation.' in str(exc.value)
+
+        # Set `restart_mode` to `'restart'` -> raise
+        parameters['ELECTRONS'].pop('startingpot')
+        parameters['CONTROL']['restart_mode'] = 'restart'
+        inputs['parameters'] = orm.Dict(dict=parameters)
+        with pytest.raises(ValueError) as exc:
+            generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+        assert f'`restart_mode` should be set to `from_scratch` for a `{calculation}` calculation.' in str(exc.value)
+
+    else:
+        # Add `parent_folder` but no restart tags -> warning
+        inputs['parent_folder'] = remote_data
+        with pytest.warns(Warning) as warnings:
+            generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+        assert any('`parent_folder` input was provided for the' in str(warning.message) for warning in warnings.list)
+
+        # Set `restart_mode` to `'restart'` -> no warning
+        parameters['CONTROL']['restart_mode'] = 'restart'
+        inputs['parameters'] = orm.Dict(dict=parameters)
+        with pytest.warns(None) as warnings:
+            generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+        assert len(warnings.list) == 0
+        parameters['CONTROL'].pop('restart_mode')
+
+        # Set `startingwfc` or `startingpot` to `'file'` -> no warning
+        for restart_setting in ('startingpot', 'startingwfc'):
+            parameters['ELECTRONS'][restart_setting] = 'file'
+            inputs['parameters'] = orm.Dict(dict=parameters)
+            with pytest.warns(None) as warnings:
+                generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+            assert len(warnings.list) == 0
+            parameters['ELECTRONS'].pop(restart_setting)
diff --git a/tests/calculations/test_pw/test_pw_default.in b/tests/calculations/test_pw/test_pw_default.in
@@ -13,6 +13,7 @@
   ntyp = 1
 /
 &ELECTRONS
+  electron_maxstep = 60
 /
 ATOMIC_SPECIES
 Si     28.0855 Si.upf

diff --git a/tests/conftest.py b/tests/conftest.py
@@ -516,18 +516,27 @@ def _generate_inputs_pw():
         from aiida_quantumespresso.utils.resources import get_default_options
 
         inputs = {
-            'code': fixture_code('quantumespresso.pw'),
-            'structure': generate_structure(),
-            'kpoints': generate_kpoints_mesh(2),
-            'parameters': Dict(dict={
-                'CONTROL': {
-                    'calculation': 'scf'
-                },
-                'SYSTEM': {
-                    'ecutrho': 240.0,
-                    'ecutwfc': 30.0
+            'code':
+            fixture_code('quantumespresso.pw'),
+            'structure':
+            generate_structure(),
+            'kpoints':
+            generate_kpoints_mesh(2),
+            'parameters':
+            Dict(
+                dict={
+                    'CONTROL': {
+                        'calculation': 'scf'
+                    },
+                    'SYSTEM': {
+                        'ecutrho': 240.0,
+                        'ecutwfc': 30.0
+                    },
+                    'ELECTRONS': {
+                        'electron_maxstep': 60,
+                    }
                 }
-            }),
+            ),
             'pseudos': {
                 'Si': generate_upf_data('Si')
             },

diff --git a/tests/tools/test_immigrate.py b/tests/tools/test_immigrate.py
@@ -52,6 +52,9 @@ def test_create_builder(fixture_sandbox, fixture_code, generate_upf_data, genera
             'ecutrho': 240.0,
             'ecutwfc': 30.0,
             'ibrav': 0,
+        },
+        'ELECTRONS': {
+            'electron_maxstep': 60
         }
     }
     assert 'kpoints' in builder