Update ASE (#389)

* Update ASE

* Remove import checks for Bussi

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)

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",

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")

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()