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Check for atomate2 before running MP tests #2278

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merged 2 commits into from
Jun 20, 2024
Merged

Check for atomate2 before running MP tests #2278

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31b1691
Safer MP tests
Andrew-S-Rosen Jun 20, 2024
6d47168
pre-commit auto-fixes
pre-commit-ci[bot] Jun 20, 2024
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1 change: 0 additions & 1 deletion src/quacc/wflow_tools/decorators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,6 @@ def wrapper(*f_args, **f_kwargs):
return _func(*f_args, **f_kwargs)

return Delayed_(delayed(wrapper, **kwargs))

elif SETTINGS.WORKFLOW_ENGINE == "jobflow":
from jobflow import job as jf_job

Expand Down
14 changes: 14 additions & 0 deletions tests/core/recipes/vasp_recipes/mocked/test_vasp_recipes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@
) # this works locally on Windows, but no clue why it fails on GitHub Actions

import logging
from importlib import util
from pathlib import Path

import numpy as np
Expand Down Expand Up @@ -38,6 +39,8 @@
from quacc.recipes.vasp.slabs import relax_job as slab_relax_job
from quacc.recipes.vasp.slabs import static_job as slab_static_job

has_atomate2 = util.find_spec("atomate2") is not None

FILE_DIR = Path(__file__).parent
MOCKED_DIR = FILE_DIR / "mocked_vasp_runs"
LOGGER = logging.getLogger(__name__)
Expand Down Expand Up @@ -450,6 +453,7 @@ def test_qmof(patch_nonmetallic_taskdoc):
assert output["double_relax"][1]["parameters"]["isif"] == 2


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_prerelax_job_metallic(patch_metallic_taskdoc):
atoms = bulk("Al")
output = mp_metagga_prerelax_job(atoms)
Expand Down Expand Up @@ -496,6 +500,7 @@ def test_mp_metagga_prerelax_job_metallic(patch_metallic_taskdoc):
assert "metagga" not in output["parameters"]


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_prerelax_job_nonmetallic(patch_nonmetallic_taskdoc):
atoms = bulk("Si")
output = mp_metagga_prerelax_job(atoms, prev_dir=MOCKED_DIR / "nonmetallic")
Expand All @@ -510,6 +515,7 @@ def test_mp_metagga_prerelax_job_nonmetallic(patch_nonmetallic_taskdoc):
assert "metagga" not in output["parameters"]


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_relax_job_metallic(patch_metallic_taskdoc):
atoms = bulk("Al")
ref_parameters = {
Expand Down Expand Up @@ -559,6 +565,7 @@ def test_mp_metagga_relax_job_metallic(patch_metallic_taskdoc):
assert output["parameters"]["pp"] == "pbe"


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_relax_job_nonmetallic(patch_nonmetallic_taskdoc):
atoms = bulk("Si")
output = mp_metagga_relax_job(atoms, prev_dir=MOCKED_DIR / "nonmetallic")
Expand All @@ -572,6 +579,7 @@ def test_mp_metagga_relax_job_nonmetallic(patch_nonmetallic_taskdoc):
assert output["parameters"]["pp"] == "pbe"


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_static_job(patch_metallic_taskdoc):
atoms = bulk("Al")

Expand Down Expand Up @@ -605,6 +613,7 @@ def test_mp_metagga_static_job(patch_metallic_taskdoc):
}


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_relax_flow_metallic(tmp_path, patch_metallic_taskdoc):
with change_settings({"CREATE_UNIQUE_DIR": False, "RESULTS_DIR": tmp_path}):
copy_r(MOCKED_DIR / "metallic", tmp_path)
Expand All @@ -626,6 +635,7 @@ def test_mp_metagga_relax_flow_metallic(tmp_path, patch_metallic_taskdoc):
assert output["relax2"]["parameters"]["pp"] == "pbe"


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_metagga_relax_flow_nonmetallic(tmp_path, patch_nonmetallic_taskdoc):
with change_settings({"CREATE_UNIQUE_DIR": False, "RESULTS_DIR": tmp_path}):
copy_r(MOCKED_DIR / "nonmetallic", tmp_path)
Expand Down Expand Up @@ -672,6 +682,7 @@ def test_mp_metagga_relax_flow_nonmetallic(tmp_path, patch_nonmetallic_taskdoc):
assert output["static"]["parameters"]["magmom"] == [0.0, 0.0]


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_gga_relax_job(patch_nonmetallic_taskdoc):
atoms = bulk("Ni") * (2, 1, 1)
atoms[0].symbol = "O"
Expand Down Expand Up @@ -712,6 +723,7 @@ def test_mp_gga_relax_job(patch_nonmetallic_taskdoc):
assert output["atoms"].get_chemical_symbols() == ["O", "Ni"]


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_gga_static_job(patch_nonmetallic_taskdoc):
atoms = bulk("Ni") * (2, 1, 1)
atoms[0].symbol = "O"
Expand Down Expand Up @@ -748,6 +760,7 @@ def test_mp_gga_static_job(patch_nonmetallic_taskdoc):
}


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_gga_relax_flow(tmp_path, patch_nonmetallic_taskdoc):
with change_settings({"CREATE_UNIQUE_DIR": False, "RESULTS_DIR": tmp_path}):
copy_r(MOCKED_DIR / "nonmetallic", tmp_path)
Expand Down Expand Up @@ -821,6 +834,7 @@ def test_mp_gga_relax_flow(tmp_path, patch_nonmetallic_taskdoc):
}


@pytest.mark.skipif(not has_atomate2, reason="atomate2 not installed")
def test_mp_relax_flow_custom(tmp_path, patch_nonmetallic_taskdoc):
with change_settings({"CREATE_UNIQUE_DIR": False, "RESULTS_DIR": tmp_path}):
copy_r(MOCKED_DIR / "nonmetallic", tmp_path)
Expand Down
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