Update ase to >=3.25, Use MelchionnaNPT

Author: harveydevereux

janus_core/calculations/md.py

@@ -18,7 +18,7 @@
 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.melchionna import MelchionnaNPT as ASE_NPT  # noqa: N814
 from ase.md.velocitydistribution import (
     MaxwellBoltzmannDistribution,
     Stationary,

pyproject.toml

@@ -26,7 +26,7 @@ classifiers = [
 readme = "README.md"
 
 dependencies = [
-    "ase<4.0,>=3.25",
+    "ase<4.0,>=3.27",
     "click<9,>=8.2.1",
     "codecarbon<4.0.0,>=3.0.7",
     "numpy<3.0.0,>=1.26.4",