Default phonon tests no longer needed with latest pymatge

tests/aims/test_flows/test_phonon_workflow.py

@@ -192,155 +192,3 @@ def test_phonon_socket_flow(si, tmp_path, mock_aims, species_dir):
  assert np.round(output.heat_capacities[-1], 2) == 23.06
  assert output.phonopy_settings.schema_json() == json.dumps(phonopy_settings_schema)
  assert np.round(output.phonon_bandstructure.bands[-1, 0], 2) == 14.41
-
-
-def test_phonon_default_flow(si, tmp_path, mock_aims, species_dir):
- import numpy as np
- from jobflow import run_locally
-
- from atomate2.aims.flows.phonons import PhononMaker
-
- # mapping from job name to directory containing test files
- ref_paths = {
- "Relaxation calculation": "phonon-relax-default-si",
- "phonon static aims 1/1": "phonon-disp-default-si",
- "SCF Calculation": "phonon-energy-default-si",
- }
-
- # settings passed to fake_run_aims
- fake_run_aims_kwargs = {}
-
- # automatically use fake FHI-aims
- mock_aims(ref_paths, fake_run_aims_kwargs)
-
- aims_sd = os.environ.get("AIMS_SPECIES_DIR")
- os.environ["AIMS_SPECIES_DIR"] = str(species_dir / "light")
-
- maker = PhononMaker()
- maker.name = "phonons"
- flow = maker.make(
- si,
- supercell_matrix=np.array([-1, 1, 1, 1, -1, 1, 1, 1, -1]).reshape((3, 3)),
- )
-
- # run the flow or job and ensure that it finished running successfully
- os.chdir(tmp_path)
- responses = run_locally(flow, create_folders=True, ensure_success=True)
- os.chdir(cwd)
-
- # validation the outputs of the job
- output = responses[flow.job_uuids[-1]][1].output
- phonopy_settings_schema = {
- "description": "Collection to store computational settings for "
- "the phonon computation.",
- "properties": {
- "npoints_band": {
- "default": "number of points for band structure computation",
- "title": "Npoints Band",
- "type": "integer",
- },
- "kpath_scheme": {
- "default": "indicates the kpath scheme",
- "title": "Kpath Scheme",
- "type": "string",
- },
- "kpoint_density_dos": {
- "default": "number of points for computation of free energies "
- "and densities of states",
- "title": "Kpoint Density Dos",
- "type": "integer",
- },
- },
- "title": "PhononComputationalSettings",
- "type": "object",
- }
- assert output.code == "aims"
- assert output.born is None
- assert not output.has_imaginary_modes
-
- assert output.temperatures == list(range(0, 500, 10))
- assert output.heat_capacities[0] == 0.0
- assert np.round(output.heat_capacities[-1], 2) == 22.85
- assert output.phonopy_settings.schema_json() == json.dumps(phonopy_settings_schema)
- assert np.round(output.phonon_bandstructure.bands[-1, 0], 2) == 15.02
-
- if aims_sd is not None:
- os.environ["AIMS_SPECIES_DIR"] = aims_sd
-
-
-@pytest.mark.skip(reason="Currently not mocked and needs FHI-aims binary")
-def test_phonon_default_socket_flow(si, tmp_path, mock_aims, species_dir):
- import numpy as np
- from jobflow import run_locally
-
- from atomate2.aims.flows.phonons import PhononMaker
-
- aims_sd = os.environ.get("AIMS_SPECIES_DIR")
- os.environ["AIMS_SPECIES_DIR"] = str(species_dir / "light")
-
- # mapping from job name to directory containing test files
- ref_paths = {
- "Relaxation calculation": "phonon-relax-default-si",
- "phonon static aims 1/1": "phonon-disp-default-si",
- "SCF Calculation": "phonon-energy-default-si",
- }
-
- # settings passed to fake_run_aims
- fake_run_aims_kwargs = {}
-
- # automatically use fake FHI-aims
- mock_aims(ref_paths, fake_run_aims_kwargs)
-
- # generate job
-
- maker = PhononMaker(socket=True)
- maker.name = "phonons"
- flow = maker.make(
- si,
- supercell_matrix=np.array([-1, 1, 1, 1, -1, 1, 1, 1, -1]).reshape((3, 3)),
- )
-
- # run the flow or job and ensure that it finished running successfully
- os.chdir(tmp_path)
- responses = run_locally(flow, create_folders=True, ensure_success=True)
- os.chdir(cwd)
-
- # validation the outputs of the job
- output = responses[flow.job_uuids[-1]][1].output
-
- phonopy_settings_schema = {
- "description": "Collection to store computational settings for "
- "the phonon computation.",
- "properties": {
- "npoints_band": {
- "default": "number of points for band structure computation",
- "title": "Npoints Band",
- "type": "integer",
- },
- "kpath_scheme": {
- "default": "indicates the kpath scheme",
- "title": "Kpath Scheme",
- "type": "string",
- },
- "kpoint_density_dos": {
- "default": "number of points for computation of free energies "
- "and densities of states",
- "title": "Kpoint Density Dos",
- "type": "integer",
- },
- },
- "title": "PhononComputationalSettings",
- "type": "object",
- }
- assert output.code == "aims"
- assert output.born is None
- assert not output.has_imaginary_modes
-
- assert output.temperatures == list(range(0, 500, 10))
- assert output.heat_capacities[0] == 0.0
- assert np.round(output.heat_capacities[-1], 2) == 22.85
- assert output.phonopy_settings.schema_json() == json.dumps(phonopy_settings_schema)
- assert np.round(output.phonon_bandstructure.bands[-1, 0], 2) == 15.02
-
- if aims_sd is not None:
- os.environ["AIMS_SPECIES_DIR"] = aims_sd