diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index e073a5d..38652ff 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -54,14 +54,6 @@ jobs: matrix: python-version: ['3.9', '3.10', '3.11', '3.12'] - services: - postgres: - image: postgres:12 - rabbitmq: - image: rabbitmq:latest - ports: - - 5672:5672 - steps: - uses: actions/checkout@v2 diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 3c2a9a6..961af87 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -33,14 +33,6 @@ jobs: matrix: python-version: ['3.9', '3.10', '3.11', '3.12'] - services: - postgres: - image: postgres:12 - rabbitmq: - image: rabbitmq:latest - ports: - - 5672:5672 - steps: - uses: actions/checkout@v2 diff --git a/pyproject.toml b/pyproject.toml index a2aa5f7..bb269f1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -17,7 +17,7 @@ classifiers = [ 'Programming Language :: Python :: 3.12' ] dependencies = [ - 'aiida-core~=2.1', + 'aiida-core~=2.6', 'click~=8.0', 'pint~=0.23.0', 'requests~=2.20' @@ -46,7 +46,6 @@ requires-python = '>=3.9' [project.optional-dependencies] dev = [ - 'pgtest~=1.3', 'pre-commit~=2.2', 'pytest>=6.0' ] diff --git a/src/aiida_pseudo/data/pseudo/pseudo.py b/src/aiida_pseudo/data/pseudo/pseudo.py index 6712fb6..4eac021 100644 --- a/src/aiida_pseudo/data/pseudo/pseudo.py +++ b/src/aiida_pseudo/data/pseudo/pseudo.py @@ -17,9 +17,9 @@ class PseudoPotentialDataCaching(NodeCaching): """Class to define caching behavior of ``PseudoPotentialData`` nodes.""" - def get_objects_to_hash(self) -> list: + def get_objects_to_hash(self) -> dict[str, str]: """Return a list of objects which should be included in the node hash.""" - return [self._node.element, self._node.md5] + return {'element': self._node.element, 'md5': self._node.md5} class PseudoPotentialData(plugins.DataFactory('core.singlefile')): diff --git a/tests/cli/test_family.py b/tests/cli/test_family.py index 0463527..5a6adc6 100644 --- a/tests/cli/test_family.py +++ b/tests/cli/test_family.py @@ -12,7 +12,7 @@ from numpy.testing import assert_almost_equal -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs_dict, tmp_path): """Test the `aiida-pseudo family cutoffs set` command.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -60,7 +60,7 @@ def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs assert family.get_cutoffs(stringency) == cutoffs_dict['high'] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_family_cutoffs_set_unit(run_cli_command, get_pseudo_family, generate_cutoffs, tmp_path): """Test the `aiida-pseudo family cutoffs set` command with the ``--unit`` flag.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -97,7 +97,7 @@ def test_family_cutoffs_set_unit(run_cli_command, get_pseudo_family, generate_cu 'family_cls,label', [(SsspFamily, 'SSSP/1.1/PBE/efficiency'), (PseudoDojoFamily, 'PseudoDojo/0.4/PBE/SR/standard/psp8')], ) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_family_cutoffs_set_established( run_cli_command, get_pseudo_family, generate_cutoffs, tmp_path, family_cls, label ): @@ -117,7 +117,7 @@ def test_family_cutoffs_set_established( assert f"Invalid value for 'FAMILY': The value `{family}` is not allowed for this parameter." in result.output -def test_family_show(clear_db, run_cli_command, get_pseudo_family): +def test_family_show(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `aiida-pseudo show` command.""" family = get_pseudo_family() result = run_cli_command(cmd_family_show, [family.label]) @@ -127,7 +127,9 @@ def test_family_show(clear_db, run_cli_command, get_pseudo_family): assert node.filename in result.output -def test_family_show_recommended_cutoffs(clear_db, run_cli_command, get_pseudo_family, generate_cutoffs_dict): +def test_family_show_recommended_cutoffs( + aiida_profile_clean, run_cli_command, get_pseudo_family, generate_cutoffs_dict +): """Test the `aiida-pseudo show` command for a family with recommended cutoffs.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) stringencies = ('normal', 'high') @@ -157,7 +159,7 @@ def test_family_show_recommended_cutoffs(clear_db, run_cli_command, get_pseudo_f assert_almost_equal(cutoffs[1], float(fields[4])) -def test_family_show_argument_type(clear_db, run_cli_command, get_pseudo_family): +def test_family_show_argument_type(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test that `aiida-pseudo show` only accepts instances of `PseudoPotentialFamily` or subclasses as argument.""" pseudo_family = get_pseudo_family(label='pseudo-family', cls=PseudoPotentialFamily) normal_group = Group('normal-group').store() @@ -166,7 +168,7 @@ def test_family_show_argument_type(clear_db, run_cli_command, get_pseudo_family) run_cli_command(cmd_family_show, [normal_group.label], raises=SystemExit) -def test_family_show_raw(clear_db, run_cli_command, get_pseudo_family): +def test_family_show_raw(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `-r/--raw` option.""" family = get_pseudo_family() @@ -175,7 +177,7 @@ def test_family_show_raw(clear_db, run_cli_command, get_pseudo_family): assert len(result.output_lines) == len(family.nodes) -def test_family_show_unit_default(clear_db, run_cli_command, get_pseudo_family): +def test_family_show_unit_default(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `family show` command with default unit.""" elements = ['Ar', 'Kr'] cutoff_dict = {'normal': {'Ar': {'cutoff_wfc': 50, 'cutoff_rho': 200}, 'Kr': {'cutoff_wfc': 25, 'cutoff_rho': 100}}} @@ -199,7 +201,7 @@ def test_family_show_unit_default(clear_db, run_cli_command, get_pseudo_family): @pytest.mark.parametrize('unit', ['Ry', 'eV', 'hartree', 'aJ']) -def test_family_show_unit(clear_db, run_cli_command, get_pseudo_family, unit): +def test_family_show_unit(aiida_profile_clean, run_cli_command, get_pseudo_family, unit): """Test the `-u/--unit` option.""" elements = [ 'Ar', diff --git a/tests/cli/test_install.py b/tests/cli/test_install.py index 9361362..4d7f2bc 100644 --- a/tests/cli/test_install.py +++ b/tests/cli/test_install.py @@ -147,7 +147,7 @@ def _run_monkeypatched_install_pseudo_dojo(options=None, raises=None): return _run_monkeypatched_install_pseudo_dojo -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_family(run_cli_command, get_pseudo_archive): """Test ``aiida-pseudo install family``.""" label = 'family' @@ -165,7 +165,7 @@ def test_install_family(run_cli_command, get_pseudo_archive): assert len(family.pseudos) != 0 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_family_folder(run_cli_command, filepath_pseudos): """Test ``aiida-pseudo install family` from folder`.""" label = 'family_test' @@ -183,7 +183,7 @@ def test_install_family_folder(run_cli_command, filepath_pseudos): assert len(family.pseudos) != 0 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_family_url(run_cli_command, get_pseudo_archive, monkeypatch): """Test ``aiida-pseudo install family`` when installing from a URL. @@ -222,7 +222,7 @@ def convert(*_, **__): assert len(family.pseudos) != 0 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_sssp(run_cli_command): """Test the ``aiida-pseudo install sssp`` command.""" from aiida_pseudo import __version__ @@ -241,7 +241,7 @@ def test_install_sssp(run_cli_command): assert 'is already installed' in result.output -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_pseudo_dojo(run_cli_command): """Test the ``aiida-pseudo install pseudo-dojo`` command.""" from aiida_pseudo import __version__ @@ -260,7 +260,7 @@ def test_install_pseudo_dojo(run_cli_command): assert 'is already installed' in result.output -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_install_sssp_monkeypatched(run_monkeypatched_install_sssp): """Test the ``aiida-pseudo install sssp`` command with a monkeypatched download function. @@ -283,7 +283,7 @@ def test_install_sssp_monkeypatched(run_monkeypatched_install_sssp): assert family.label == label -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') @pytest.mark.filterwarnings('ignore:filename .* does not have a supported extension.:UserWarning') def test_install_pseudo_dojo_monkeypatched(run_monkeypatched_install_pseudo_dojo): """Test the ``aiida-pseudo install pseudo-dojo`` command with a monkeypatched download function. @@ -308,7 +308,7 @@ def test_install_pseudo_dojo_monkeypatched(run_monkeypatched_install_pseudo_dojo assert family.label == label -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_sssp_download_only(run_monkeypatched_install_sssp): """Test the ``aiida-pseudo install sssp`` command with the ``--download-only`` option. @@ -328,7 +328,7 @@ def test_install_sssp_download_only(run_monkeypatched_install_sssp): assert 'Success: Pseudopotential archive written to:' in result.output -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_sssp_download_only_exists(run_monkeypatched_install_sssp, get_pseudo_family): """Test the ``aiida-pseudo install sssp`` command with the ``--download-only`` option. @@ -350,7 +350,7 @@ def test_install_sssp_download_only_exists(run_monkeypatched_install_sssp, get_p @pytest.mark.parametrize('configuration', SsspFamily.valid_configurations) -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_sssp_from_download(run_monkeypatched_install_sssp, configuration): """Test the ``aiida-pseudo install sssp`` command with the ``--from-download`` option.""" options = [ @@ -373,7 +373,7 @@ def test_install_sssp_from_download(run_monkeypatched_install_sssp, configuratio assert 'Success: installed `SSSP/' in result.output -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_pseudo_dojo_download_only(run_monkeypatched_install_pseudo_dojo): """Test the ``aiida-pseudo install pseudo-dojo`` command with the ``--download-only`` option. @@ -393,7 +393,7 @@ def test_install_pseudo_dojo_download_only(run_monkeypatched_install_pseudo_dojo assert 'Success: Pseudopotential archive written to:' in result.output -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_pseudo_dojo_download_only_exists(run_monkeypatched_install_pseudo_dojo, get_pseudo_family): """Test the ``aiida-pseudo install pseudo_dojo`` command with the ``--download-only`` option. @@ -429,7 +429,7 @@ def test_install_pseudo_dojo_download_only_exists(run_monkeypatched_install_pseu assert 'Success: Pseudopotential archive written to:' in result.output -@pytest.mark.usefixtures('clear_db', 'chdir_tmp_path') +@pytest.mark.usefixtures('aiida_profile_clean', 'chdir_tmp_path') def test_install_pseudo_dojo_from_download(run_monkeypatched_install_pseudo_dojo): """Test the ``aiida-pseudo install pseudo-dojo`` command with the ``--from-download`` option.""" version = '1.0' diff --git a/tests/cli/test_list.py b/tests/cli/test_list.py index dcf2178..c1acb55 100644 --- a/tests/cli/test_list.py +++ b/tests/cli/test_list.py @@ -5,7 +5,7 @@ from aiida_pseudo.groups.family import PseudoPotentialFamily, SsspFamily -def test_list(clear_db, run_cli_command, get_pseudo_family): +def test_list(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `aiida-pseudo list` command.""" result = run_cli_command(cmd_list) assert 'no pseudo potential families have been installed yet: use `aiida-pseudo install`.' in result.output @@ -17,7 +17,7 @@ def test_list(clear_db, run_cli_command, get_pseudo_family): assert family.label in result.output -def test_list_raw(clear_db, run_cli_command, get_pseudo_family): +def test_list_raw(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `-r/--raw` option.""" get_pseudo_family() @@ -26,7 +26,7 @@ def test_list_raw(clear_db, run_cli_command, get_pseudo_family): assert len(result.output_lines) == 1 -def test_list_project(clear_db, run_cli_command, get_pseudo_family): +def test_list_project(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the `-p/--project` option.""" family = get_pseudo_family() @@ -39,7 +39,7 @@ def test_list_project(clear_db, run_cli_command, get_pseudo_family): assert family.label in result.output -def test_list_filter(clear_db, run_cli_command, get_pseudo_family): +def test_list_filter(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the filtering option `-F`.""" family_base = get_pseudo_family(label='Pseudo potential family', cls=PseudoPotentialFamily) family_sssp = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=SsspFamily, pseudo_type=UpfData) @@ -57,7 +57,7 @@ def test_list_filter(clear_db, run_cli_command, get_pseudo_family): assert family_sssp.label in result.output -def test_list_filter_no_result(clear_db, run_cli_command, get_pseudo_family): +def test_list_filter_no_result(aiida_profile_clean, run_cli_command, get_pseudo_family): """Test the filtering option `-F` for a type for which no families exist.""" get_pseudo_family(label='Pseudo potential family', cls=PseudoPotentialFamily) diff --git a/tests/cli/test_utils.py b/tests/cli/test_utils.py index 965e8b0..f718ede 100644 --- a/tests/cli/test_utils.py +++ b/tests/cli/test_utils.py @@ -8,7 +8,7 @@ from aiida_pseudo.groups.family import PseudoPotentialFamily -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') @pytest.mark.parametrize(('fmt',), [(fmt[0],) for fmt in shutil.get_archive_formats()]) def test_create_family_from_archive(get_pseudo_archive, fmt): """Test the `create_family_from_archive` utility function.""" @@ -21,14 +21,14 @@ def test_create_family_from_archive(get_pseudo_archive, fmt): assert family.count() != 0 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_family_from_archive_incorrect_filetype(tmp_path): """Test the `create_family_from_archive` utility function for incorrect archive filetype.""" with pytest.raises(OSError, match=r'failed to unpack the archive.*'): create_family_from_archive(PseudoPotentialFamily, 'label', tmp_path) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_family_from_archive_incorrect_format(tmp_path): """Test the `create_family_from_archive` utility function for invalid archive content.""" with tempfile.NamedTemporaryFile(suffix='.tar.gz') as filepath_archive: diff --git a/tests/conftest.py b/tests/conftest.py index 9206f37..de2d782 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -11,13 +11,7 @@ from aiida_pseudo.data.pseudo import PseudoPotentialData from aiida_pseudo.groups.family import CutoffsPseudoPotentialFamily, PseudoPotentialFamily -pytest_plugins = ['aiida.manage.tests.pytest_fixtures'] - - -@pytest.fixture -def clear_db(aiida_profile_clean): - """Alias for the `aiida_profile_clean` fixture from `aiida-core`.""" - yield +pytest_plugins = 'aiida.tools.pytest_fixtures' @pytest.fixture diff --git a/tests/data/pseudo/test_jthxml.py b/tests/data/pseudo/test_jthxml.py index cf16506..8709e5c 100644 --- a/tests/data/pseudo/test_jthxml.py +++ b/tests/data/pseudo/test_jthxml.py @@ -39,7 +39,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `JthXmlData.set_file` method. diff --git a/tests/data/pseudo/test_pseudo.py b/tests/data/pseudo/test_pseudo.py index 8d82254..c1002be 100644 --- a/tests/data/pseudo/test_pseudo.py +++ b/tests/data/pseudo/test_pseudo.py @@ -98,7 +98,7 @@ def test_prepare_source(source): assert PseudoPotentialData.prepare_source(source) is source -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_store(): """Test the `PseudoPotentialData.store` method.""" stream = io.BytesIO(b'pseudo') @@ -123,7 +123,7 @@ def test_store(): assert pseudo.is_stored -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_element(): """Test the `PseudoPotentialData.element` property.""" element = 'Ar' @@ -143,7 +143,7 @@ def test_element(): pseudo.element = element -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_md5(): """Test the `PseudoPotentialData.md5` property.""" stream = io.BytesIO(b'pseudo') @@ -163,7 +163,7 @@ def test_md5(): pseudo.md5 = md5 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_store_indirect(): """Test the `PseudoPotentialData.store` method when called indirectly because its is an input.""" pseudo = PseudoPotentialData(io.BytesIO(b'pseudo')) @@ -174,7 +174,7 @@ def test_store_indirect(): node.store_all() -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_or_create(get_pseudo_potential_data): """Test the ``PseudoPotentialData.get_or_create`` classmethod.""" upf = get_pseudo_potential_data(entry_point='upf') diff --git a/tests/data/pseudo/test_psf.py b/tests/data/pseudo/test_psf.py index 92697a0..33be8da 100644 --- a/tests/data/pseudo/test_psf.py +++ b/tests/data/pseudo/test_psf.py @@ -56,7 +56,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `PsfData.set_file` method. diff --git a/tests/data/pseudo/test_psml.py b/tests/data/pseudo/test_psml.py index 50c0636..a15fa1d 100644 --- a/tests/data/pseudo/test_psml.py +++ b/tests/data/pseudo/test_psml.py @@ -39,7 +39,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `PsmlData.set_file` method. diff --git a/tests/data/pseudo/test_psp8.py b/tests/data/pseudo/test_psp8.py index 94d8c73..63f3fa5 100644 --- a/tests/data/pseudo/test_psp8.py +++ b/tests/data/pseudo/test_psp8.py @@ -39,7 +39,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `Psp8Data.set_file` method. diff --git a/tests/data/pseudo/test_upf.py b/tests/data/pseudo/test_upf.py index 2c03dca..74a4bbc 100644 --- a/tests/data/pseudo/test_upf.py +++ b/tests/data/pseudo/test_upf.py @@ -40,7 +40,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `UpfData.set_file` method. diff --git a/tests/data/pseudo/test_vps.py b/tests/data/pseudo/test_vps.py index a86d201..c40290b 100644 --- a/tests/data/pseudo/test_vps.py +++ b/tests/data/pseudo/test_vps.py @@ -40,7 +40,7 @@ def test_constructor(filepath_pseudos): assert pseudo.element == filepath.name.split('.')[0] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_file(filepath_pseudos, get_pseudo_potential_data): """Test the `VpsData.set_file` method. diff --git a/tests/groups/family/test_pseudo.py b/tests/groups/family/test_pseudo.py index 11380db..9ee5276 100644 --- a/tests/groups/family/test_pseudo.py +++ b/tests/groups/family/test_pseudo.py @@ -32,7 +32,7 @@ class CustomFamily(PseudoPotentialFamily): CustomFamily(label='custom') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_pseudo_type(get_pseudo_potential_data): """Test ``PseudoPotentialFamily.pseudo_type`` property.""" family = PseudoPotentialFamily(label='label').store() @@ -52,7 +52,7 @@ def test_pseudo_type(get_pseudo_potential_data): assert family.pseudo_type is None -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_construct(): """Test the construction of `PseudoPotentialFamily` works.""" label = 'label' @@ -70,7 +70,7 @@ def test_construct(): assert family.description == description -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder(filepath_pseudos): """Test the `PseudoPotentialFamily.create_from_folder` class method.""" label = 'label' @@ -81,7 +81,7 @@ def test_create_from_folder(filepath_pseudos): assert len(family.nodes) == len(list(filepath_pseudos().iterdir())) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_nested(filepath_pseudos, tmp_path): """Test the `PseudoPotentialFamily.create_from_folder` class method when the pseudos are in a subfolder.""" shutil.copytree(filepath_pseudos(), tmp_path / 'subdirectory') @@ -94,7 +94,7 @@ def test_create_from_folder_nested(filepath_pseudos, tmp_path): assert len(family.nodes) == len(list(filepath_pseudos().iterdir())) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') @pytest.mark.parametrize('deduplicate', (True, False)) def test_create_from_folder_deduplicate(filepath_pseudos, deduplicate): """Test the `PseudoPotentialFamily.create_from_folder` class method.""" @@ -123,7 +123,7 @@ def test_create_from_folder_deduplicate(filepath_pseudos, deduplicate): assert not original_pseudos.intersection(family_pseudos) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_parse_fail(tmp_path): """Test the `PseudoPotentialFamily.create_from_folder` class method for file that fails to parse. @@ -137,14 +137,14 @@ def test_create_from_folder_parse_fail(tmp_path): PseudoPotentialFamily.create_from_folder(tmp_path, 'label') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_empty(tmp_path): """Test the `PseudoPotentialFamily.create_from_folder` class method for empty folder.""" with pytest.raises(ValueError, match=r'no pseudo potentials were parsed from.*'): PseudoPotentialFamily.create_from_folder(tmp_path, 'label') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_duplicate_element(tmp_path, filepath_pseudos): """Test the `PseudoPotentialFamily.create_from_folder` class method for folder containing duplicate element.""" dirpath = tmp_path / 'pseudos' @@ -156,7 +156,7 @@ def test_create_from_folder_duplicate_element(tmp_path, filepath_pseudos): PseudoPotentialFamily.create_from_folder(dirpath, 'label') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_duplicate(filepath_pseudos): """Test that `PseudoPotentialFamily.create_from_folder` raises for duplicate label.""" label = 'label' @@ -213,7 +213,7 @@ class SomeFamily(PseudoPotentialFamily): SomeFamily.parse_pseudos_from_directory(tmp_path, pseudo_type=PsmlData) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_add_nodes(get_pseudo_family, get_pseudo_potential_data): """Test that `PseudoPotentialFamily.add_nodes` method.""" family = get_pseudo_family(elements=('Rn',)) @@ -249,7 +249,7 @@ def nodes_unstored(get_pseudo_potential_data, request): return [get_pseudo_potential_data(), get_pseudo_potential_data('Ne')] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') @pytest.mark.parametrize('nodes_unstored', ['single', 'tuple', 'list'], indirect=True) def test_add_nodes_unstored(get_pseudo_family, nodes_unstored): """Test that `PseudoPotentialFamily.add_nodes` fails if one or more nodes are unstored.""" @@ -276,7 +276,7 @@ def nodes_incorrect_type(get_pseudo_potential_data, request): return [get_pseudo_potential_data().store(), Data().store()] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') @pytest.mark.parametrize('nodes_incorrect_type', ['single', 'tuple', 'list'], indirect=True) def test_add_nodes_incorrect_type(get_pseudo_family, nodes_incorrect_type): """Test that `PseudoPotentialFamily.add_nodes` fails if one or more nodes has the incorrect type. @@ -293,7 +293,7 @@ def test_add_nodes_incorrect_type(get_pseudo_family, nodes_incorrect_type): assert family.count() == count -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_add_nodes_duplicate_element(get_pseudo_family, get_pseudo_potential_data): """Test that `PseudoPotentialFamily.add_nodes` fails if a pseudo is added whose element already exists.""" family = get_pseudo_family(elements=('Ar',)) @@ -303,7 +303,7 @@ def test_add_nodes_duplicate_element(get_pseudo_family, get_pseudo_potential_dat family.add_nodes(pseudo) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_remove_nodes(get_pseudo_family): """Test the ``PseudoPotentialFamily.remove_nodes`` method.""" elements = ('Ar', 'He', 'Kr') @@ -320,7 +320,7 @@ def test_remove_nodes(get_pseudo_family): assert family.pseudos == {} -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_remove_nodes_not_existing(get_pseudo_family, get_pseudo_potential_data): """Test the ``PseudoPotentialFamily.remove_nodes`` method works even when passing a non-existing pseudo. @@ -337,7 +337,7 @@ def test_remove_nodes_not_existing(get_pseudo_family, get_pseudo_potential_data) assert tuple(family.pseudos.keys()) == ('Ar',) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_clear(get_pseudo_family): """Test the ``PseudoPotentialFamily.clear`` method.""" family = get_pseudo_family(elements=('Ar', 'He', 'Kr')) @@ -348,7 +348,7 @@ def test_clear(get_pseudo_family): assert family.count() == 0 -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_pseudos(get_pseudo_potential_data): """Test the `PseudoPotentialFamily.pseudos` property.""" pseudos = { @@ -360,7 +360,7 @@ def test_pseudos(get_pseudo_potential_data): assert family.pseudos == pseudos -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_pseudos_mutate(get_pseudo_family, get_pseudo_potential_data): """Test that `PseudoPotentialFamily.pseudos` property does not act as a setter.""" family = get_pseudo_family() @@ -369,7 +369,7 @@ def test_pseudos_mutate(get_pseudo_family, get_pseudo_potential_data): family.pseudos = {'He': get_pseudo_potential_data('He')} -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_elements(get_pseudo_family): """Test the `PseudoPotentialFamily.elements` property.""" elements = ['Ar', 'He'] @@ -380,7 +380,7 @@ def test_elements(get_pseudo_family): assert family.elements == [] -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_pseudo(get_pseudo_family): """Test the `PseudoPotentialFamily.get_pseudo` method.""" element = 'Ar' @@ -392,7 +392,7 @@ def test_get_pseudo(get_pseudo_family): family.get_pseudo('He') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_pseudos_raise(get_pseudo_family, generate_structure): """Test the `PseudoPotentialFamily.get_pseudos` method when it is supposed to raise.""" elements = ('Ar', 'He', 'Ne') @@ -418,7 +418,7 @@ def test_get_pseudos_raise(get_pseudo_family, generate_structure): family.get_pseudos(structure=structure) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_pseudos_list(get_pseudo_family): """Test the `PseudoPotentialFamily.get_pseudos` method when passing a list of elements.""" elements = ('Ar', 'He', 'Ne') @@ -430,7 +430,7 @@ def test_get_pseudos_list(get_pseudo_family): assert isinstance(pseudos[element], PseudoPotentialData) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_pseudos_structure(get_pseudo_family, generate_structure): """Test the `PseudoPotentialFamily.get_pseudos` method when passing a ``StructureData`` instance.""" elements = ('Ar', 'He', 'Ne') @@ -443,7 +443,7 @@ def test_get_pseudos_structure(get_pseudo_family, generate_structure): assert isinstance(pseudos[element], PseudoPotentialData) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_pseudos_structure_kinds(get_pseudo_family, generate_structure): """Test the `PseudoPotentialFamily.get_pseudos` for ``StructureData`` with kind names including digits.""" elements = ('Ar1', 'Ar2') diff --git a/tests/groups/family/test_pseudo_dojo.py b/tests/groups/family/test_pseudo_dojo.py index 88f3d7b..08f7de2 100644 --- a/tests/groups/family/test_pseudo_dojo.py +++ b/tests/groups/family/test_pseudo_dojo.py @@ -4,7 +4,7 @@ from aiida_pseudo.groups.family import PseudoDojoConfiguration, PseudoDojoFamily -def test_type_string(clear_db): +def test_type_string(aiida_profile_clean): """Verify the `_type_string` class attribute is correctly set to the corresponding entry point name.""" assert PseudoDojoFamily._type_string == 'pseudo.family.pseudo_dojo' @@ -56,7 +56,7 @@ def test_constructor(): assert isinstance(family, PseudoDojoFamily) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder(filepath_pseudos): """Test the `PseudoDojoFamily.create_from_folder` class method.""" family = PseudoDojoFamily.create_from_folder( @@ -65,7 +65,7 @@ def test_create_from_folder(filepath_pseudos): assert isinstance(family, PseudoDojoFamily) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_duplicate(filepath_pseudos): """Test that `PseudoDojoFamily.create_from_folder` raises for duplicate label.""" label = 'PseudoDojo/0.4/PBE/SR/standard/psp8' diff --git a/tests/groups/family/test_sssp.py b/tests/groups/family/test_sssp.py index 5db6fa4..317ea1d 100644 --- a/tests/groups/family/test_sssp.py +++ b/tests/groups/family/test_sssp.py @@ -4,7 +4,7 @@ from aiida_pseudo.groups.family import SsspConfiguration, SsspFamily -def test_type_string(clear_db): +def test_type_string(aiida_profile_clean): """Verify the `_type_string` class attribute is correctly set to the corresponding entry point name.""" assert SsspFamily._type_string == 'pseudo.family.sssp' @@ -56,14 +56,14 @@ def test_constructor(): assert isinstance(family, SsspFamily) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder(filepath_pseudos): """Test the `SsspFamily.create_from_folder` class method.""" family = SsspFamily.create_from_folder(filepath_pseudos('upf'), 'SSSP/1.1/PBE/efficiency', pseudo_type=UpfData) assert isinstance(family, SsspFamily) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_create_from_folder_duplicate(filepath_pseudos): """Test that `SsspFamily.create_from_folder` raises for duplicate label.""" label = 'SSSP/1.1/PBE/efficiency' diff --git a/tests/groups/mixins/test_cutoffs.py b/tests/groups/mixins/test_cutoffs.py index aefceee..3eea054 100644 --- a/tests/groups/mixins/test_cutoffs.py +++ b/tests/groups/mixins/test_cutoffs.py @@ -5,7 +5,7 @@ from aiida_pseudo.groups.family import CutoffsPseudoPotentialFamily -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_cutoffs_dict(get_pseudo_family, generate_cutoffs_dict): """Test the ``CutoffsPseudoPotentialFamily._get_cutoffs_dict`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -16,7 +16,7 @@ def test_get_cutoffs_dict(get_pseudo_family, generate_cutoffs_dict): assert family._get_cutoffs_dict() == generate_cutoffs_dict(family) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_cutoffs_unit_dict(get_pseudo_family, generate_cutoffs_dict): """Test the ``CutoffsPseudoPotentialFamily._get_cutoffs_unit_dict`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -30,7 +30,7 @@ def test_get_cutoffs_unit_dict(get_pseudo_family, generate_cutoffs_dict): assert family._get_cutoffs_unit_dict() == default_units_dict -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_validate_cutoffs_unit(): """Test the ``CutoffsPseudoPotentialFamily.validate_cutoffs_unit`` method.""" with pytest.raises(TypeError): @@ -43,7 +43,7 @@ def test_validate_cutoffs_unit(): CutoffsPseudoPotentialFamily.validate_cutoffs_unit('watt') -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_validate_stringency(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.validate_stringency`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -61,7 +61,7 @@ def test_validate_stringency(get_pseudo_family, generate_cutoffs): family.validate_stringency(stringency) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_default_stringency(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.get_default_stringency`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -76,7 +76,7 @@ def test_get_default_stringency(get_pseudo_family, generate_cutoffs): assert family.get_default_stringency() == stringency -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_default_stringency(get_pseudo_family, generate_cutoffs_dict): """Test the ``CutoffsPseudoPotentialFamily.set_default_stringency`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -98,7 +98,7 @@ def test_set_default_stringency(get_pseudo_family, generate_cutoffs_dict): assert family.get_default_stringency() == 'normal' -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_cutoff_stringencies(get_pseudo_family, generate_cutoffs_dict): """Test the ``CutoffsPseudoPotentialFamily.get_cutoff_stringencies`` method.""" family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily) @@ -111,7 +111,7 @@ def test_get_cutoff_stringencies(get_pseudo_family, generate_cutoffs_dict): assert sorted(family.get_cutoff_stringencies()) == sorted(stringencies) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_cutoffs(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.set_cutoffs`` method.""" elements = ['Ar', 'He'] @@ -149,7 +149,7 @@ def test_set_cutoffs(get_pseudo_family, generate_cutoffs): family.set_cutoffs(cutoffs_invalid, stringency) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_cutoffs_unit_default(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.set_cutoffs`` sets a default unit if not specified.""" elements = ['Ar'] @@ -161,7 +161,7 @@ def test_set_cutoffs_unit_default(get_pseudo_family, generate_cutoffs): assert family.get_cutoffs_unit() == CutoffsPseudoPotentialFamily.DEFAULT_UNIT -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_cutoffs_multiple_units(get_pseudo_family, generate_cutoffs): """Test ``CutoffsPseudoPotentialFamily.set_cutoffs`` correctly sets separate units for different stringencies.""" elements = ['Ar'] @@ -185,7 +185,7 @@ def test_set_cutoffs_multiple_units(get_pseudo_family, generate_cutoffs): assert family._get_cutoffs_unit_dict() == {'default': 'hartree', 'rydberg': 'Ry'} -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_set_cutoffs_auto_default(get_pseudo_family, generate_cutoffs): """Test that the ``CutoffsPseudoPotentialFamily.set_cutoffs`` method specifies the correct default stringency. @@ -201,7 +201,7 @@ def test_set_cutoffs_auto_default(get_pseudo_family, generate_cutoffs): assert family.get_default_stringency() == 'default' -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_cutoffs(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.get_cutoffs`` method.""" elements = ['Ar', 'He'] @@ -225,7 +225,7 @@ def test_get_cutoffs(get_pseudo_family, generate_cutoffs): assert family.get_cutoffs('low') == low_cutoffs -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_recommended_cutoffs(get_pseudo_family, generate_structure, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.get_recommended_cutoffs`` method.""" elements = ['Ar', 'He'] @@ -264,7 +264,7 @@ def test_get_recommended_cutoffs(get_pseudo_family, generate_structure, generate assert family.get_recommended_cutoffs(structure=structure) == (expected['cutoff_wfc'], expected['cutoff_rho']) -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_recommended_cutoffs_unit(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.get_recommended_cutoffs`` method with the ``unit`` argument.""" elements = ['Ar', 'He'] @@ -283,7 +283,7 @@ def test_get_recommended_cutoffs_unit(get_pseudo_family, generate_cutoffs): assert family.get_recommended_cutoffs(elements='Ar', unit='Ry') == expected -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_get_cutoffs_unit(get_pseudo_family, generate_cutoffs): """Test the ``CutoffsPseudoPotentialFamily.get_cutoffs_unit`` method.""" elements = ['Ar', 'He'] @@ -303,7 +303,7 @@ def test_get_cutoffs_unit(get_pseudo_family, generate_cutoffs): assert family.get_cutoffs_unit() == 'Eh' -@pytest.mark.usefixtures('clear_db') +@pytest.mark.usefixtures('aiida_profile_clean') def test_delete_cutoffs(get_pseudo_family, generate_cutoffs_dict): """Test the ``CutoffsPseudoPotentialFamily.delete_cutoffs`` method.""" elements = ['Ar', 'He']