Dependencies: update the aiida-pseudo requirements

pyproject.toml

@@ -28,6 +28,8 @@ good-names = [
     'i',
     'j',
     'k',
+    'SsspFamily',
+    'StructureData',
     'UpfData',
     'HpCalculation',
     'PwCalculation',

setup.json

@@ -90,7 +90,7 @@
     },
     "install_requires": [
         "aiida_core[atomic_tools]~=1.4,>=1.4.2",
-        "aiida-pseudo~=0.1",
+        "aiida-pseudo~=0.3",
         "packaging",
         "qe-tools~=2.0rc1",
         "xmlschema~=1.2,>=1.2.5",

tests/cli/calculations/test_cp.py

@@ -1,14 +1,10 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch cp`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.cp import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family):
+def test_command_base(run_cli_process_launch_command, fixture_code, sssp):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.cp').store()
-    family = generate_upf_family()
-    options = ['-X', code.full_label, '-F', family.label]
+    options = ['-X', code.full_label, '-F', sssp.label]
     run_cli_process_launch_command(launch_calculation, options=options)

tests/cli/calculations/test_dos.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch dos`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.dos import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.dos').store()

tests/cli/calculations/test_epw.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch epw`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.epw import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.epw').store()

tests/cli/calculations/test_matdyn.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch matdyn`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.matdyn import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_force_constants_data):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.matdyn').store()

tests/cli/calculations/test_neb.py

@@ -1,15 +1,11 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch neb`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.neb import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure):
+def test_command_base(run_cli_process_launch_command, fixture_code, sssp, generate_structure):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.neb').store()
-    family = generate_upf_family()
     structures = [generate_structure().store().pk, generate_structure().store().pk]
-    options = ['-X', code.full_label, '-F', family.label, '-s'] + structures
+    options = ['-X', code.full_label, '-F', sssp.label, '-s'] + structures
     run_cli_process_launch_command(launch_calculation, options=options)

tests/cli/calculations/test_ph.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch ph`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.ph import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.ph').store()

tests/cli/calculations/test_pp.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch pp`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.pp import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.pp').store()

tests/cli/calculations/test_projwfc.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch projwfc`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.projwfc import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.projwfc').store()

tests/cli/calculations/test_pw.py

@@ -1,14 +1,10 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch pw`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.pw import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family):
+def test_command_base(run_cli_process_launch_command, fixture_code, sssp):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.pw').store()
-    family = generate_upf_family()
-    options = ['-X', code.full_label, '-F', family.label]
+    options = ['-X', code.full_label, '-F', sssp.label]
     run_cli_process_launch_command(launch_calculation, options=options)

tests/cli/calculations/test_pw2wannier90.py

@@ -2,13 +2,11 @@
 """Tests for the ``calculation launch pw2wannier90`` command."""
 import io
 
-import pytest
 from aiida.orm import SinglefileData
 
 from aiida_quantumespresso.cli.calculations.pw2wannier90 import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.pw2wannier90').store()

tests/cli/calculations/test_q2r.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch q2r`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.q2r import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.q2r').store()

tests/cli/workflows/pw/test_bands.py

@@ -1,14 +1,10 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``workflow launch pw-bands`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.workflows.pw.bands import launch_workflow
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure):
+def test_command_base(run_cli_process_launch_command, fixture_code, sssp, generate_structure):
     """Test invoking the workflow launch command with only required inputs."""
     code = fixture_code('quantumespresso.pw').store()
-    family = generate_upf_family()
-    options = ['-X', code.full_label, '-F', family.label, '-S', generate_structure().store().pk]
+    options = ['-X', code.full_label, '-F', sssp.label, '-S', generate_structure().store().pk]
     run_cli_process_launch_command(launch_workflow, options=options)

tests/cli/workflows/pw/test_base.py

@@ -1,14 +1,10 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``workflow launch pw-base`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.workflows.pw.base import launch_workflow
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family):
+def test_command_base(run_cli_process_launch_command, fixture_code, sssp):
     """Test invoking the workflow launch command with only required inputs."""
     code = fixture_code('quantumespresso.pw').store()
-    family = generate_upf_family()
-    options = ['-X', code.full_label, '-F', family.label]
+    options = ['-X', code.full_label, '-F', sssp.label]
     run_cli_process_launch_command(launch_workflow, options=options)

tests/cli/workflows/pw/test_relax.py

@@ -1,14 +1,10 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``workflow launch pw-relax`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.workflows.pw.relax import launch_workflow
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
-def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure):
+def test_command_base(run_cli_process_launch_command, fixture_code, generate_structure, sssp):
     """Test invoking the workflow launch command with only required inputs."""
     code = fixture_code('quantumespresso.pw').store()
-    family = generate_upf_family()
-    options = ['-X', code.full_label, '-F', family.label, '-S', generate_structure().store().pk]
+    options = ['-X', code.full_label, '-F', sssp.label, '-S', generate_structure().store().pk]
     run_cli_process_launch_command(launch_workflow, options=options)

tests/cli/workflows/test_matdyn.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch matdyn`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.matdyn import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_force_constants_data):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.matdyn').store()

tests/cli/workflows/test_ph.py

@@ -1,11 +1,8 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch ph`` command."""
-import pytest
-
 from aiida_quantumespresso.cli.calculations.ph import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.ph').store()

tests/cli/workflows/test_q2r.py

@@ -1,11 +1,9 @@
 # -*- coding: utf-8 -*-
 """Tests for the ``calculation launch q2r`` command."""
-import pytest
 
 from aiida_quantumespresso.cli.calculations.q2r import launch_calculation
 
 
-@pytest.mark.usefixtures('clear_database_before_test')
 def test_command_base(run_cli_process_launch_command, fixture_code, generate_calc_job_node):
     """Test invoking the calculation launch command with only required inputs."""
     code = fixture_code('quantumespresso.q2r').store()

tests/conftest.py

@@ -4,6 +4,7 @@
 import collections
 import os
 import shutil
+import tempfile
 
 import pytest
 
@@ -48,12 +49,57 @@ def fixture_code(fixture_localhost):
     """Return a `Code` instance configured to run calculations of given entry point on localhost `Computer`."""
 
     def _fixture_code(entry_point_name):
+        from aiida.common import exceptions
         from aiida.orm import Code
-        return Code(input_plugin_name=entry_point_name, remote_computer_exec=[fixture_localhost, '/bin/true'])
+
+        label = f'test.{entry_point_name}'
+
+        try:
+            return Code.objects.get(label=label)  # pylint: disable=no-member
+        except exceptions.NotExistent:
+            return Code(
+                label=label,
+                input_plugin_name=entry_point_name,
+                remote_computer_exec=[fixture_localhost, '/bin/true'],
+            )
 
     return _fixture_code
 
 
+@pytest.fixture(scope='session', autouse=True)
+def sssp(aiida_profile, generate_upf_data):
+    """Create an SSSP pseudo potential family from scratch."""
+    from aiida.common.constants import elements
+    from aiida.plugins import GroupFactory
+
+    aiida_profile.reset_db()
+
+    SsspFamily = GroupFactory('pseudo.family.sssp')
+
+    cutoffs = {'standard': {}}
+
+    with tempfile.TemporaryDirectory() as dirpath:
+        for values in elements.values():
+
+            element = values['symbol']
+            upf = generate_upf_data(element)
+            filename = os.path.join(dirpath, f'{element}.upf')
+
+            with open(filename, 'w+b') as handle:
+                with upf.open(mode='rb') as source:
+                    handle.write(source.read())
+                    handle.flush()
+
+            cutoffs['standard'][element] = {'cutoff_wfc': 30., 'cutoff_rho': 240.}
+
+        label = 'SSSP/1.1/PBE/efficiency'
+        family = SsspFamily.create_from_folder(dirpath, label)
+
+    family.set_cutoffs(cutoffs)
+
+    return family
+
+
 @pytest.fixture
 def generate_calc_job():
     """Fixture to construct a new `CalcJob` instance and call `prepare_for_submission` for testing `CalcJob` classes.
@@ -197,7 +243,8 @@ def _generate_upf_data(element):
         from aiida_pseudo.data.pseudo import UpfData
 
         with open(tmp_path_factory.mktemp('pseudos') / f'{element}.upf', 'w+b') as handle:
-            handle.write(f'<UPF version="2.0.1"><PP_HEADER element="{element}"/></UPF>\n'.encode('utf-8'))
+            content = f'<UPF version="2.0.1"><PP_HEADER\nelement="{element}"\nz_valence="1.0"\n/></UPF>\n'
+            handle.write(content.encode('utf-8'))
             handle.flush()
             return UpfData(file=handle)
 
@@ -226,7 +273,7 @@ def _generate_upf_family(label='family', elements=('Si',)):
             cutoffs[element] = {'cutoff_wfc': 1.0, 'cutoff_rho': 2.0}
 
         family = UpfFamily.create_from_folder(str(tmp_path), label)
-        family.set_cutoffs(cutoffs)
+        family.set_cutoffs({'standard': cutoffs})
 
         return family
 

tests/fixtures/pseudos/Si.upf

@@ -1 +1,4 @@
-<UPF version="2.0.1"><PP_HEADER element="Si"/></UPF>
+<UPF version="2.0.1"><PP_HEADER
+element="Si"
+z_valence="1.0"
+/></UPF>