Devops: Move the source directory into src/

.github/workflows/validate_release_tag.py

@@ -34,6 +34,8 @@ def get_version_from_module(content: str) -> str:
     TAG_PREFIX = 'refs/tags/v'
     assert args.GITHUB_REF.startswith(TAG_PREFIX), f'GITHUB_REF should start with "{TAG_PREFIX}": {args.GITHUB_REF}'
     tag_version = args.GITHUB_REF[len(TAG_PREFIX) :]
-    package_version = get_version_from_module(Path('aiida_common_workflows/__init__.py').read_text(encoding='utf-8'))
+    package_version = get_version_from_module(
+        Path('src/aiida_common_workflows/__init__.py').read_text(encoding='utf-8')
+    )
     error_message = f'The tag version `{tag_version}` is different from the package version `{package_version}`'
     assert tag_version == package_version, error_message

pyproject.toml

@@ -130,6 +130,9 @@ select = [
 [tool.ruff.format]
 quote-style = 'single'
 
+[tool.ruff.lint.isort]
+known-first-party = ['src']
+
 [tool.pytest.ini_options]
 testpaths = [
     'tests',

tests/cli/test_launch.py

@@ -4,7 +4,6 @@
 
 import click
 import pytest
-
 from aiida_common_workflows.cli import launch, utils
 
 

tests/cli/test_options.py

@@ -7,15 +7,14 @@
 import click
 import pytest
 from aiida import orm
-
 from aiida_common_workflows.cli import options
 
 
 @pytest.fixture
 def filepath_cif():
     """Return a path to a valid CIF file."""
     basepath = pathlib.Path(__file__).parent.parent.parent
-    filepath = basepath.joinpath('aiida_common_workflows', 'common', 'data', 'Si.cif')
+    filepath = basepath.joinpath('src', 'aiida_common_workflows', 'common', 'data', 'Si.cif')
     return filepath
 
 

tests/cli/test_plot.py

@@ -4,7 +4,6 @@
 
 import matplotlib.pyplot as plt
 import pytest
-
 from aiida_common_workflows.cli import plot
 
 

tests/cli/test_utils.py

@@ -1,7 +1,6 @@
 # -*- coding: utf-8 -*-
 """Tests for the :mod:`aiida_common_workflows.cli.utils` module."""
 import pytest
-
 from aiida_common_workflows.cli.utils import get_code_from_list_or_database
 
 

tests/generators/test_generator.py

@@ -3,7 +3,6 @@
 import pytest
 from aiida import orm
 from aiida.plugins import WorkflowFactory
-
 from aiida_common_workflows.generators import InputGenerator
 
 

tests/protocol/test_registry.py

@@ -3,7 +3,6 @@
 import typing as t
 
 import pytest
-
 from aiida_common_workflows.protocol import ProtocolRegistry
 
 

tests/workflows/bands/test_implementations.py

@@ -3,7 +3,6 @@
 
 import pytest
 from aiida import engine, orm, plugins
-
 from aiida_common_workflows.generators.ports import InputGeneratorPort
 from aiida_common_workflows.plugins import get_workflow_entry_point_names
 from aiida_common_workflows.workflows.bands.workchain import CommonBandsWorkChain

tests/workflows/bands/test_workchain.py

@@ -3,7 +3,6 @@
 """Tests for the :mod:`aiida_common_workflows.workflows.bands.workchain` module."""
 import pytest
 from aiida.plugins import WorkflowFactory
-
 from aiida_common_workflows.plugins import get_workflow_entry_point_names
 from aiida_common_workflows.workflows.bands import CommonBandsInputGenerator
 from aiida_common_workflows.workflows.bands.workchain import CommonBandsWorkChain

tests/workflows/dissociation_curve/test_workchain_diss_curve.py

@@ -7,7 +7,6 @@
 from aiida import orm
 from aiida.engine import WorkChain
 from aiida.plugins import WorkflowFactory
-
 from aiida_common_workflows.plugins import get_workflow_entry_point_names
 from aiida_common_workflows.workflows import dissociation
 from aiida_common_workflows.workflows.relax.workchain import CommonRelaxWorkChain

tests/workflows/eos/test_workchain_eos.py

@@ -7,7 +7,6 @@
 from aiida import orm
 from aiida.engine import WorkChain
 from aiida.plugins import WorkflowFactory
-
 from aiida_common_workflows.plugins import get_workflow_entry_point_names
 from aiida_common_workflows.workflows import eos
 from aiida_common_workflows.workflows.relax.generator import RelaxType

tests/workflows/relax/test_castep.py

@@ -8,8 +8,6 @@
 from aiida.orm import StructureData
 from aiida.plugins import WorkflowFactory
 from aiida_castep.data.otfg import OTFGGroup
-from ase.build.bulk import bulk
-
 from aiida_common_workflows.workflows.relax.castep.generator import (
     CastepCommonRelaxInputGenerator,
     ElectronicType,
@@ -22,6 +20,7 @@
     generate_inputs_relax,
 )
 from aiida_common_workflows.workflows.relax.castep.workchain import CastepCommonRelaxWorkChain
+from ase.build.bulk import bulk
 
 WORKCHAIN = plugins.WorkflowFactory('common_workflows.relax.castep')
 GENERATOR = WORKCHAIN.get_input_generator()

tests/workflows/relax/test_implementations.py

@@ -3,7 +3,6 @@
 
 import pytest
 from aiida import engine, orm, plugins
-
 from aiida_common_workflows.common.types import ElectronicType, RelaxType, SpinType
 from aiida_common_workflows.generators.ports import InputGeneratorPort
 from aiida_common_workflows.plugins import get_workflow_entry_point_names

tests/workflows/relax/test_quantum_espresso.py

@@ -3,9 +3,8 @@
 
 import pytest
 from aiida import engine, plugins
-from qe_tools import CONSTANTS
-
 from aiida_common_workflows.workflows.relax.generator import ElectronicType, RelaxType, SpinType
+from qe_tools import CONSTANTS
 
 WORKCHAIN = plugins.WorkflowFactory('common_workflows.relax.quantum_espresso')
 GENERATOR = WORKCHAIN.get_input_generator()

tests/workflows/relax/test_workchain.py

@@ -3,7 +3,6 @@
 """Tests for the :mod:`aiida_common_workflows.workflows.relax.workchain` module."""
 import pytest
 from aiida.plugins import WorkflowFactory
-
 from aiida_common_workflows.plugins import get_workflow_entry_point_names
 from aiida_common_workflows.workflows.relax import CommonRelaxInputGenerator
 from aiida_common_workflows.workflows.relax.workchain import CommonRelaxWorkChain