From f7118b1098852ffead4fa733e355f51ba96f68fc Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Mon, 26 Feb 2024 14:03:43 +0100 Subject: [PATCH] Devops: Move the source directory into `src/` (#329) This package directory structure is fast becoming the standard in the Python packaging community. Even though the PyPA is not yet officially recommending it as the standard, there are various articles out there outlining the advantages of this structure over having the source folder at the root of the repository. --- .github/workflows/validate_release_tag.py | 4 +++- pyproject.toml | 3 +++ .../aiida_common_workflows}/__init__.py | 0 .../aiida_common_workflows}/cli/__init__.py | 0 .../aiida_common_workflows}/cli/launch.py | 0 .../aiida_common_workflows}/cli/options.py | 0 .../aiida_common_workflows}/cli/plot.py | 0 .../aiida_common_workflows}/cli/root.py | 0 .../aiida_common_workflows}/cli/utils.py | 0 .../aiida_common_workflows}/common/__init__.py | 0 .../aiida_common_workflows}/common/data/Al.cif | 0 .../aiida_common_workflows}/common/data/Fe.cif | 0 .../aiida_common_workflows}/common/data/GeTe.cif | 0 .../aiida_common_workflows}/common/data/README | 0 .../aiida_common_workflows}/common/data/Si.cif | 0 .../aiida_common_workflows}/common/data/h2.xyz | 0 .../aiida_common_workflows}/common/data/nh3_cone.xyz | 0 .../aiida_common_workflows}/common/data/nh3_flat.xyz | 0 .../aiida_common_workflows}/common/types.py | 0 .../aiida_common_workflows}/common/visualization/__init__.py | 0 .../common/visualization/dissociation.py | 0 .../aiida_common_workflows}/common/visualization/eos.py | 0 .../aiida_common_workflows}/generators/__init__.py | 0 .../aiida_common_workflows}/generators/generator.py | 0 .../aiida_common_workflows}/generators/ports.py | 0 .../aiida_common_workflows}/generators/spec.py | 0 .../aiida_common_workflows}/plugins/__init__.py | 0 .../aiida_common_workflows}/plugins/entry_point.py | 0 .../aiida_common_workflows}/protocol/__init__.py | 0 .../aiida_common_workflows}/protocol/registry.py | 0 .../aiida_common_workflows}/utils/__init__.py | 0 .../utils/sphinx_extension/__init__.py | 0 .../utils/sphinx_extension/input_generator.py | 0 .../aiida_common_workflows}/workflows/__init__.py | 0 .../aiida_common_workflows}/workflows/bands/__init__.py | 0 .../aiida_common_workflows}/workflows/bands/generator.py | 0 .../workflows/bands/siesta/__init__.py | 0 .../workflows/bands/siesta/generator.py | 0 .../workflows/bands/siesta/workchain.py | 0 .../aiida_common_workflows}/workflows/bands/workchain.py | 0 .../aiida_common_workflows}/workflows/dissociation.py | 0 .../aiida_common_workflows}/workflows/eos.py | 0 .../aiida_common_workflows}/workflows/relax/__init__.py | 0 .../workflows/relax/abinit/__init__.py | 0 .../workflows/relax/abinit/extractors.py | 0 .../workflows/relax/abinit/generator.py | 0 .../workflows/relax/abinit/protocol.yml | 0 .../workflows/relax/abinit/workchain.py | 0 .../workflows/relax/bigdft/__init__.py | 0 .../workflows/relax/bigdft/generator.py | 0 .../workflows/relax/bigdft/workchain.py | 0 .../workflows/relax/castep/__init__.py | 0 .../workflows/relax/castep/additional_otfg_families.yml | 0 .../workflows/relax/castep/extractors.py | 0 .../workflows/relax/castep/generator.py | 0 .../workflows/relax/castep/protocol.yml | 0 .../workflows/relax/castep/soft_elements.yml | 0 .../workflows/relax/castep/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/cp2k/BASIS_MOLOPT | 0 .../workflows/relax/cp2k/BASIS_MOLOPT_UCL | 0 .../workflows/relax/cp2k/BASIS_MOLOPT_UZH | 0 .../workflows/relax/cp2k/GTH_BASIS_SETS | 0 .../workflows/relax/cp2k/GTH_POTENTIALS | 0 .../aiida_common_workflows}/workflows/relax/cp2k/__init__.py | 0 .../workflows/relax/cp2k/dzvp-pbe-gth.yml | 0 .../aiida_common_workflows}/workflows/relax/cp2k/generator.py | 0 .../aiida_common_workflows}/workflows/relax/cp2k/protocol.yml | 0 .../workflows/relax/cp2k/tzv2p-pbe-gth.yml | 0 .../aiida_common_workflows}/workflows/relax/cp2k/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/fleur/__init__.py | 0 .../workflows/relax/fleur/extractors.py | 0 .../workflows/relax/fleur/generator.py | 0 .../workflows/relax/fleur/protocol.yml | 0 .../workflows/relax/fleur/workchain.py | 0 .../workflows/relax/gaussian/__init__.py | 0 .../workflows/relax/gaussian/generator.py | 0 .../workflows/relax/gaussian/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/generator.py | 0 .../aiida_common_workflows}/workflows/relax/gpaw/__init__.py | 0 .../aiida_common_workflows}/workflows/relax/gpaw/generator.py | 0 .../aiida_common_workflows}/workflows/relax/gpaw/protocol.yml | 0 .../aiida_common_workflows}/workflows/relax/gpaw/workchain.py | 0 .../workflows/relax/nwchem/__init__.py | 0 .../workflows/relax/nwchem/generator.py | 0 .../workflows/relax/nwchem/protocol.yml | 0 .../workflows/relax/nwchem/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/orca/__init__.py | 0 .../aiida_common_workflows}/workflows/relax/orca/generator.py | 0 .../aiida_common_workflows}/workflows/relax/orca/protocol.yml | 0 .../aiida_common_workflows}/workflows/relax/orca/workchain.py | 0 .../workflows/relax/quantum_espresso/__init__.py | 0 .../workflows/relax/quantum_espresso/extractors.py | 0 .../workflows/relax/quantum_espresso/generator.py | 0 .../workflows/relax/quantum_espresso/protocol.yml | 0 .../workflows/relax/quantum_espresso/workchain.py | 0 .../workflows/relax/siesta/__init__.py | 0 .../workflows/relax/siesta/extractors.py | 0 .../workflows/relax/siesta/generator.py | 0 .../workflows/relax/siesta/protocol.yml | 0 .../workflows/relax/siesta/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/vasp/__init__.py | 0 .../workflows/relax/vasp/extractors.py | 0 .../aiida_common_workflows}/workflows/relax/vasp/generator.py | 0 .../workflows/relax/vasp/potential_mapping.yml | 0 .../aiida_common_workflows}/workflows/relax/vasp/protocol.yml | 0 .../aiida_common_workflows}/workflows/relax/vasp/workchain.py | 0 .../workflows/relax/wien2k/__init__.py | 0 .../workflows/relax/wien2k/generator.py | 0 .../workflows/relax/wien2k/protocol.yml | 0 .../workflows/relax/wien2k/workchain.py | 0 .../aiida_common_workflows}/workflows/relax/workchain.py | 0 tests/cli/test_launch.py | 1 - tests/cli/test_options.py | 3 +-- tests/cli/test_plot.py | 1 - tests/cli/test_utils.py | 1 - tests/generators/test_generator.py | 1 - tests/protocol/test_registry.py | 1 - tests/workflows/bands/test_implementations.py | 1 - tests/workflows/bands/test_workchain.py | 1 - .../workflows/dissociation_curve/test_workchain_diss_curve.py | 1 - tests/workflows/eos/test_workchain_eos.py | 1 - tests/workflows/relax/test_castep.py | 3 +-- tests/workflows/relax/test_implementations.py | 1 - tests/workflows/relax/test_quantum_espresso.py | 3 +-- tests/workflows/relax/test_workchain.py | 1 - 125 files changed, 9 insertions(+), 18 deletions(-) rename {aiida_common_workflows => src/aiida_common_workflows}/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/launch.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/options.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/plot.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/root.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/cli/utils.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/Al.cif (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/Fe.cif (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/GeTe.cif (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/README (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/Si.cif (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/h2.xyz (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/nh3_cone.xyz (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/data/nh3_flat.xyz (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/types.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/visualization/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/visualization/dissociation.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/common/visualization/eos.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/generators/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/generators/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/generators/ports.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/generators/spec.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/plugins/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/plugins/entry_point.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/protocol/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/protocol/registry.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/utils/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/utils/sphinx_extension/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/utils/sphinx_extension/input_generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/bands/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/bands/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/bands/siesta/__init__.py (100%) rename {aiida_common_workflows => 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src/aiida_common_workflows}/workflows/relax/cp2k/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/cp2k/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/cp2k/tzv2p-pbe-gth.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/cp2k/workchain.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/fleur/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/fleur/extractors.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/fleur/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/fleur/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/fleur/workchain.py (100%) rename {aiida_common_workflows => 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{aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/quantum_espresso/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/quantum_espresso/workchain.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/siesta/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/siesta/extractors.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/siesta/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/siesta/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/siesta/workchain.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/extractors.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/potential_mapping.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/vasp/workchain.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/wien2k/__init__.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/wien2k/generator.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/wien2k/protocol.yml (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/wien2k/workchain.py (100%) rename {aiida_common_workflows => src/aiida_common_workflows}/workflows/relax/workchain.py (100%) diff --git a/.github/workflows/validate_release_tag.py b/.github/workflows/validate_release_tag.py index 001a39d6..272f9546 100644 --- a/.github/workflows/validate_release_tag.py +++ b/.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 diff --git a/pyproject.toml b/pyproject.toml index 877e57c0..ff663346 100644 --- a/pyproject.toml +++ b/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', diff --git a/aiida_common_workflows/__init__.py b/src/aiida_common_workflows/__init__.py similarity index 100% rename from aiida_common_workflows/__init__.py rename to src/aiida_common_workflows/__init__.py diff --git a/aiida_common_workflows/cli/__init__.py b/src/aiida_common_workflows/cli/__init__.py similarity index 100% rename from aiida_common_workflows/cli/__init__.py rename to src/aiida_common_workflows/cli/__init__.py diff --git a/aiida_common_workflows/cli/launch.py b/src/aiida_common_workflows/cli/launch.py similarity index 100% rename from aiida_common_workflows/cli/launch.py rename to src/aiida_common_workflows/cli/launch.py diff --git a/aiida_common_workflows/cli/options.py b/src/aiida_common_workflows/cli/options.py similarity index 100% rename from aiida_common_workflows/cli/options.py rename to 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a/aiida_common_workflows/workflows/relax/orca/__init__.py b/src/aiida_common_workflows/workflows/relax/orca/__init__.py similarity index 100% rename from aiida_common_workflows/workflows/relax/orca/__init__.py rename to src/aiida_common_workflows/workflows/relax/orca/__init__.py diff --git a/aiida_common_workflows/workflows/relax/orca/generator.py b/src/aiida_common_workflows/workflows/relax/orca/generator.py similarity index 100% rename from aiida_common_workflows/workflows/relax/orca/generator.py rename to src/aiida_common_workflows/workflows/relax/orca/generator.py diff --git a/aiida_common_workflows/workflows/relax/orca/protocol.yml b/src/aiida_common_workflows/workflows/relax/orca/protocol.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/orca/protocol.yml rename to src/aiida_common_workflows/workflows/relax/orca/protocol.yml diff --git a/aiida_common_workflows/workflows/relax/orca/workchain.py b/src/aiida_common_workflows/workflows/relax/orca/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/orca/workchain.py rename to src/aiida_common_workflows/workflows/relax/orca/workchain.py diff --git a/aiida_common_workflows/workflows/relax/quantum_espresso/__init__.py b/src/aiida_common_workflows/workflows/relax/quantum_espresso/__init__.py similarity index 100% rename from aiida_common_workflows/workflows/relax/quantum_espresso/__init__.py rename to src/aiida_common_workflows/workflows/relax/quantum_espresso/__init__.py diff --git a/aiida_common_workflows/workflows/relax/quantum_espresso/extractors.py b/src/aiida_common_workflows/workflows/relax/quantum_espresso/extractors.py similarity index 100% rename from aiida_common_workflows/workflows/relax/quantum_espresso/extractors.py rename to src/aiida_common_workflows/workflows/relax/quantum_espresso/extractors.py diff --git a/aiida_common_workflows/workflows/relax/quantum_espresso/generator.py b/src/aiida_common_workflows/workflows/relax/quantum_espresso/generator.py similarity index 100% rename from aiida_common_workflows/workflows/relax/quantum_espresso/generator.py rename to src/aiida_common_workflows/workflows/relax/quantum_espresso/generator.py diff --git a/aiida_common_workflows/workflows/relax/quantum_espresso/protocol.yml b/src/aiida_common_workflows/workflows/relax/quantum_espresso/protocol.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/quantum_espresso/protocol.yml rename to src/aiida_common_workflows/workflows/relax/quantum_espresso/protocol.yml diff --git a/aiida_common_workflows/workflows/relax/quantum_espresso/workchain.py b/src/aiida_common_workflows/workflows/relax/quantum_espresso/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/quantum_espresso/workchain.py rename to src/aiida_common_workflows/workflows/relax/quantum_espresso/workchain.py diff --git a/aiida_common_workflows/workflows/relax/siesta/__init__.py b/src/aiida_common_workflows/workflows/relax/siesta/__init__.py similarity index 100% rename from aiida_common_workflows/workflows/relax/siesta/__init__.py rename to src/aiida_common_workflows/workflows/relax/siesta/__init__.py diff --git a/aiida_common_workflows/workflows/relax/siesta/extractors.py b/src/aiida_common_workflows/workflows/relax/siesta/extractors.py similarity index 100% rename from aiida_common_workflows/workflows/relax/siesta/extractors.py rename to src/aiida_common_workflows/workflows/relax/siesta/extractors.py diff --git a/aiida_common_workflows/workflows/relax/siesta/generator.py b/src/aiida_common_workflows/workflows/relax/siesta/generator.py similarity index 100% rename from aiida_common_workflows/workflows/relax/siesta/generator.py rename to src/aiida_common_workflows/workflows/relax/siesta/generator.py diff --git a/aiida_common_workflows/workflows/relax/siesta/protocol.yml b/src/aiida_common_workflows/workflows/relax/siesta/protocol.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/siesta/protocol.yml rename to src/aiida_common_workflows/workflows/relax/siesta/protocol.yml diff --git a/aiida_common_workflows/workflows/relax/siesta/workchain.py b/src/aiida_common_workflows/workflows/relax/siesta/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/siesta/workchain.py rename to src/aiida_common_workflows/workflows/relax/siesta/workchain.py diff --git a/aiida_common_workflows/workflows/relax/vasp/__init__.py b/src/aiida_common_workflows/workflows/relax/vasp/__init__.py similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/__init__.py rename to src/aiida_common_workflows/workflows/relax/vasp/__init__.py diff --git a/aiida_common_workflows/workflows/relax/vasp/extractors.py b/src/aiida_common_workflows/workflows/relax/vasp/extractors.py similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/extractors.py rename to src/aiida_common_workflows/workflows/relax/vasp/extractors.py diff --git a/aiida_common_workflows/workflows/relax/vasp/generator.py b/src/aiida_common_workflows/workflows/relax/vasp/generator.py similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/generator.py rename to src/aiida_common_workflows/workflows/relax/vasp/generator.py diff --git a/aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml b/src/aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml rename to src/aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml diff --git a/aiida_common_workflows/workflows/relax/vasp/protocol.yml b/src/aiida_common_workflows/workflows/relax/vasp/protocol.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/protocol.yml rename to src/aiida_common_workflows/workflows/relax/vasp/protocol.yml diff --git a/aiida_common_workflows/workflows/relax/vasp/workchain.py b/src/aiida_common_workflows/workflows/relax/vasp/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/vasp/workchain.py rename to src/aiida_common_workflows/workflows/relax/vasp/workchain.py diff --git a/aiida_common_workflows/workflows/relax/wien2k/__init__.py b/src/aiida_common_workflows/workflows/relax/wien2k/__init__.py similarity index 100% rename from aiida_common_workflows/workflows/relax/wien2k/__init__.py rename to src/aiida_common_workflows/workflows/relax/wien2k/__init__.py diff --git a/aiida_common_workflows/workflows/relax/wien2k/generator.py b/src/aiida_common_workflows/workflows/relax/wien2k/generator.py similarity index 100% rename from aiida_common_workflows/workflows/relax/wien2k/generator.py rename to src/aiida_common_workflows/workflows/relax/wien2k/generator.py diff --git a/aiida_common_workflows/workflows/relax/wien2k/protocol.yml b/src/aiida_common_workflows/workflows/relax/wien2k/protocol.yml similarity index 100% rename from aiida_common_workflows/workflows/relax/wien2k/protocol.yml rename to src/aiida_common_workflows/workflows/relax/wien2k/protocol.yml diff --git a/aiida_common_workflows/workflows/relax/wien2k/workchain.py b/src/aiida_common_workflows/workflows/relax/wien2k/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/wien2k/workchain.py rename to src/aiida_common_workflows/workflows/relax/wien2k/workchain.py diff --git a/aiida_common_workflows/workflows/relax/workchain.py b/src/aiida_common_workflows/workflows/relax/workchain.py similarity index 100% rename from aiida_common_workflows/workflows/relax/workchain.py rename to src/aiida_common_workflows/workflows/relax/workchain.py diff --git a/tests/cli/test_launch.py b/tests/cli/test_launch.py index e211bf58..b8958bd3 100644 --- a/tests/cli/test_launch.py +++ b/tests/cli/test_launch.py @@ -4,7 +4,6 @@ import click import pytest - from aiida_common_workflows.cli import launch, utils diff --git a/tests/cli/test_options.py b/tests/cli/test_options.py index 5ff70f8b..618886ec 100644 --- a/tests/cli/test_options.py +++ b/tests/cli/test_options.py @@ -7,7 +7,6 @@ import click import pytest from aiida import orm - from aiida_common_workflows.cli import options @@ -15,7 +14,7 @@ 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 diff --git a/tests/cli/test_plot.py b/tests/cli/test_plot.py index e2860a32..cae2c6c2 100644 --- a/tests/cli/test_plot.py +++ b/tests/cli/test_plot.py @@ -4,7 +4,6 @@ import matplotlib.pyplot as plt import pytest - from aiida_common_workflows.cli import plot diff --git a/tests/cli/test_utils.py b/tests/cli/test_utils.py index f26975a4..35016aba 100644 --- a/tests/cli/test_utils.py +++ b/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 diff --git a/tests/generators/test_generator.py b/tests/generators/test_generator.py index 2e21db48..a66a60a5 100644 --- a/tests/generators/test_generator.py +++ b/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 diff --git a/tests/protocol/test_registry.py b/tests/protocol/test_registry.py index bf793598..3f8b7566 100644 --- a/tests/protocol/test_registry.py +++ b/tests/protocol/test_registry.py @@ -3,7 +3,6 @@ import typing as t import pytest - from aiida_common_workflows.protocol import ProtocolRegistry diff --git a/tests/workflows/bands/test_implementations.py b/tests/workflows/bands/test_implementations.py index c45e07fc..3a9c76cd 100644 --- a/tests/workflows/bands/test_implementations.py +++ b/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 diff --git a/tests/workflows/bands/test_workchain.py b/tests/workflows/bands/test_workchain.py index b4703b7d..216ffbbe 100644 --- a/tests/workflows/bands/test_workchain.py +++ b/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 diff --git a/tests/workflows/dissociation_curve/test_workchain_diss_curve.py b/tests/workflows/dissociation_curve/test_workchain_diss_curve.py index d11818da..8de15127 100644 --- a/tests/workflows/dissociation_curve/test_workchain_diss_curve.py +++ b/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 diff --git a/tests/workflows/eos/test_workchain_eos.py b/tests/workflows/eos/test_workchain_eos.py index e654c0de..566afcc6 100644 --- a/tests/workflows/eos/test_workchain_eos.py +++ b/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 diff --git a/tests/workflows/relax/test_castep.py b/tests/workflows/relax/test_castep.py index 6ff8a500..a3783dd4 100644 --- a/tests/workflows/relax/test_castep.py +++ b/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() diff --git a/tests/workflows/relax/test_implementations.py b/tests/workflows/relax/test_implementations.py index 57cf530b..7a4b7bd8 100644 --- a/tests/workflows/relax/test_implementations.py +++ b/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 diff --git a/tests/workflows/relax/test_quantum_espresso.py b/tests/workflows/relax/test_quantum_espresso.py index bf8a168a..5112cf96 100644 --- a/tests/workflows/relax/test_quantum_espresso.py +++ b/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() diff --git a/tests/workflows/relax/test_workchain.py b/tests/workflows/relax/test_workchain.py index 22573202..10097147 100644 --- a/tests/workflows/relax/test_workchain.py +++ b/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