From e0894591f9dbf25fbea5e6b8439a0b4e3a24b8aa Mon Sep 17 00:00:00 2001 From: "ac147942@uni-stuttgart.de" Date: Mon, 9 Feb 2026 15:21:21 +0100 Subject: [PATCH 1/2] add vasp_cal --- ipsuite/__init__.pyi | 2 + ipsuite/models/__init__.pyi | 2 + ipsuite/models/vasp.py | 21 ++++++++++ uv.lock | 82 ++++++++++--------------------------- 4 files changed, 46 insertions(+), 61 deletions(-) create mode 100644 ipsuite/models/vasp.py diff --git a/ipsuite/__init__.pyi b/ipsuite/__init__.pyi index a63c4cdf..366ab279 100644 --- a/ipsuite/__init__.pyi +++ b/ipsuite/__init__.pyi @@ -112,6 +112,7 @@ from .geometry import BarycenterMapping # Models from .models import ( CP2KModel, + VASPModel, EnsembleModel, GenericASEModel, MACEMPModel, @@ -133,6 +134,7 @@ __all__ = [ # Models "EnsembleModel", "CP2KModel", + "VASPModel", "TBLiteModel", "ORCAModel", "MACEMPModel", diff --git a/ipsuite/models/__init__.pyi b/ipsuite/models/__init__.pyi index 8a2f3ee2..6846607a 100644 --- a/ipsuite/models/__init__.pyi +++ b/ipsuite/models/__init__.pyi @@ -1,5 +1,6 @@ from .base import MLModel from .cp2k import CP2KModel +from .vasp import VASPModel from .ensemble import EnsembleModel from .generic import GenericASEModel from .mace import MACEMPModel @@ -11,6 +12,7 @@ __all__ = [ "MLModel", "EnsembleModel", "CP2KModel", + "VASPModel", "TBLiteModel", "ORCAModel", "MACEMPModel", diff --git a/ipsuite/models/vasp.py b/ipsuite/models/vasp.py new file mode 100644 index 00000000..54f4d3a5 --- /dev/null +++ b/ipsuite/models/vasp.py @@ -0,0 +1,21 @@ +import dataclasses +from pathlib import Path + +from ase.calculators.calculator import Calculator, all_changes + +from ipsuite.interfaces import NodeWithCalculator + +@dataclasses.dataclass +class VASPModel(NodeWithCalculator): + """ + Docstring for VASPModel + """ + xc: str = "hse06" + hfscreen: float = 0.4 +# config: dict = dataclasses.field(default_factory=dict) + + def get_calculator(self, directory: str | Path, **kwargs) -> Calculator: + from 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b/ipsuite/__init__.pyi @@ -112,13 +112,13 @@ from .geometry import BarycenterMapping # Models from .models import ( CP2KModel, - VASPModel, EnsembleModel, GenericASEModel, MACEMPModel, ORCAModel, TBLiteModel, TorchDFTD3, + VASPModel, ) # Project diff --git a/ipsuite/models/__init__.pyi b/ipsuite/models/__init__.pyi index 6846607a..71770f3e 100644 --- a/ipsuite/models/__init__.pyi +++ b/ipsuite/models/__init__.pyi @@ -1,12 +1,12 @@ from .base import MLModel from .cp2k import CP2KModel -from .vasp import VASPModel from .ensemble import EnsembleModel from .generic import GenericASEModel from .mace import MACEMPModel from .orca import ORCAModel from .tblite import TBLiteModel from .torch_d3 import TorchDFTD3 +from .vasp import VASPModel __all__ = [ "MLModel", diff --git a/ipsuite/models/vasp.py b/ipsuite/models/vasp.py index 54f4d3a5..9423005e 100644 --- a/ipsuite/models/vasp.py +++ b/ipsuite/models/vasp.py @@ -1,21 +1,23 @@ import dataclasses from pathlib import Path -from ase.calculators.calculator import Calculator, all_changes +from ase.calculators.calculator import Calculator from ipsuite.interfaces import NodeWithCalculator + @dataclasses.dataclass class VASPModel(NodeWithCalculator): """ Docstring for VASPModel """ + xc: str = "hse06" hfscreen: float = 0.4 -# config: dict = dataclasses.field(default_factory=dict) + # config: dict = dataclasses.field(default_factory=dict) def get_calculator(self, directory: str | Path, **kwargs) -> Calculator: from ase.calculators.vasp import Vasp - return Vasp(xc='hse06', hfscreen=0.4) - raise NotImplementedError() \ No newline at end of file + return Vasp(xc="hse06", hfscreen=0.4) + raise NotImplementedError()