diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py index a5bfde26..00ce83bb 100644 --- a/janus_core/calculations/md.py +++ b/janus_core/calculations/md.py @@ -15,6 +15,7 @@ from ase import Atoms from ase.geometry.analysis import Analysis from ase.io import read +from ase.md.bussi import Bussi from ase.md.langevin import Langevin from ase.md.npt import NPT as ASE_NPT from ase.md.velocitydistribution import ( @@ -1581,13 +1582,6 @@ def __init__( **kwargs Additional keyword arguments. """ - try: - from ase.md.bussi import Bussi - except ImportError as e: - raise NotImplementedError( - "Please download the latest ASE commits to use this module." - ) from e - super().__init__(*args, ensemble=ensemble, **kwargs) (ensemble_kwargs,) = none_to_dict(ensemble_kwargs) diff --git a/pyproject.toml b/pyproject.toml index c1e53f36..2f45a712 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,7 @@ classifiers = [ readme = "README.md" dependencies = [ - "ase<4.0,>=3.23", + "ase<4.0,>=3.24", "codecarbon<3.0.0,>=2.5.0", "mace-torch==0.3.8", "numpy<2.0.0,>=1.26.4", diff --git a/tests/test_md.py b/tests/test_md.py index 5ea9d545..222f47e2 100644 --- a/tests/test_md.py +++ b/tests/test_md.py @@ -9,21 +9,12 @@ import numpy as np import pytest -from janus_core.calculations.md import NPH, NPT, NVE, NVT, NVT_NH +from janus_core.calculations.md import NPH, NPT, NVE, NVT, NVT_CSVR, NVT_NH from janus_core.calculations.single_point import SinglePoint from janus_core.helpers.mlip_calculators import choose_calculator from janus_core.helpers.stats import Stats from tests.utils import assert_log_contains -try: - from ase.md.bussi import Bussi # noqa: F401 - - from janus_core.calculations.md import NVT_CSVR - - ASE_IMPORT_ERROR = False -except ImportError: - ASE_IMPORT_ERROR = True - DATA_PATH = Path(__file__).parent / "data" MODEL_PATH = Path(__file__).parent / "models" / "mace_mp_small.model" @@ -235,7 +226,6 @@ def test_nph(): stats_path.unlink(missing_ok=True) -@pytest.mark.skipif(ASE_IMPORT_ERROR, reason="Requires updated version of ASE") def test_nvt_csvr(): """Test NVT CSVR molecular dynamics.""" restart_path_1 = Path("NaCl-nvt-csvr-T300.0-res-2.extxyz") diff --git a/tests/test_md_cli.py b/tests/test_md_cli.py index 970c84cc..6c50ea40 100644 --- a/tests/test_md_cli.py +++ b/tests/test_md_cli.py @@ -14,13 +14,6 @@ from janus_core.cli.janus import app from tests.utils import assert_log_contains, clear_log_handlers, strip_ansi_codes -try: - from ase.md.bussi import Bussi # noqa: F401 - - ASE_IMPORT_ERROR = False -except ImportError: - ASE_IMPORT_ERROR = True - DATA_PATH = Path(__file__).parent / "data" runner = CliRunner() @@ -56,9 +49,6 @@ def test_md(ensemble): "nvt-csvr": "NaCl-nvt-csvr-T300.0-", } - if ensemble == "nvt-csvr" and ASE_IMPORT_ERROR: - return - final_path = Path(f"{file_prefix[ensemble]}final.extxyz").absolute() restart_path = Path(f"{file_prefix[ensemble]}res-2.extxyz").absolute() stats_path = Path(f"{file_prefix[ensemble]}stats.dat").absolute()