diff --git a/docs/source/user_guide/models.rst b/docs/source/user_guide/models.rst index 657f3c0bd..dbd773572 100644 --- a/docs/source/user_guide/models.rst +++ b/docs/source/user_guide/models.rst @@ -402,18 +402,31 @@ mattersim-1M GRACE ===== -GRACE-2L-OAM ------------- +GRACE-2L-OMAT +------------- .. code-block:: yaml - GRACE-2L-OAM: - module: tensorpotential.calculator - class_name: TPCalculator - device: "cpu" - trained_on_dispersion: false - kwargs: - model: "" + grace-2l-omat: + module: tensorpotential.calculator + class_name: grace_fm + device: "cpu" + trained_on_dispersion: false + kwargs: + model: GRACE-2L-OMAT + + +GRACE-2L-SMAX-OMAT-medium +------------------------- +.. code-block:: yaml + + grace-2l-smax-omat-medium: + module: tensorpotential.calculator + class_name: grace_fm + device: "cpu" + trained_on_dispersion: false + kwargs: + model: GRACE-2L-SMAX-OMAT-medium SevenNet diff --git a/ml_peg/models/get_models.py b/ml_peg/models/get_models.py index 14728f7dc..02ac5fb6a 100644 --- a/ml_peg/models/get_models.py +++ b/ml_peg/models/get_models.py @@ -138,6 +138,7 @@ def load_models( from ml_peg.models.models import ( FairChemCalc, GenericASECalc, + GraceCalc, MatterSimCalc, MockCalc, OrbCalc, @@ -228,6 +229,16 @@ def load_models( trained_on_dispersion=cfg.get("trained_on_dispersion", False), dispersion_kwargs=cfg.get("dispersion_kwargs", {}), ) + case "grace_fm": + loaded_models[name] = GraceCalc( + module=cfg["module"], + class_name=cfg["class_name"], + device=cfg.get("device", "cpu"), + kwargs=cfg.get("kwargs", {}), + trained_on_dispersion=cfg.get("trained_on_dispersion", False), + dispersion_kwargs=cfg.get("dispersion_kwargs", {}), + default_dtype=cfg.get("overwrite_dtype", None), + ) case _: loaded_models[name] = GenericASECalc( module=cfg["module"], diff --git a/ml_peg/models/models.py b/ml_peg/models/models.py index 6b344fb6d..5ed5efc66 100644 --- a/ml_peg/models/models.py +++ b/ml_peg/models/models.py @@ -7,6 +7,7 @@ import dataclasses from functools import wraps from typing import TYPE_CHECKING, Any +from warnings import warn from mlipx import GenericASECalculator as MlipxGenericASECalc from mlipx.nodes.generic_ase import Device @@ -474,3 +475,46 @@ def get_calculator(self, **kwargs) -> Calculator: device = Device.resolve_auto() if self.device == Device.AUTO else self.device device_str = device.value if isinstance(device, Device) else (device or "cpu") return SevenNetCalculator(device=device_str, **self.kwargs) + + +@dataclasses.dataclass(kw_only=True) +class GraceCalc(GenericASECalc): + """Dataclass for GRACE calculator.""" + + device: Device | None = None + kwargs: dict = dataclasses.field(default_factory=dict) + + def get_calculator(self, precision="high", **kwargs) -> Calculator: + """ + Prepare and load the calculator. + + Parameters + ---------- + precision + Level of precision to evaluate the model. + **kwargs + Additional keyword arguments (ignored). + + Returns + ------- + Calculator + Loaded GRACE ASE calculator. + """ + from tensorpotential.calculator.foundation_models import MODELS_NAME_LIST + + precision_map = {"low": "", "high": "-fp64"} + suffix = precision_map[precision] + + if self.default_dtype is not None: + suffix = self.default_dtype + + model_name = f"{self.kwargs['model']}{suffix}" + if model_name in MODELS_NAME_LIST: + self.kwargs["model"] = model_name + else: + warn( + "Unable to find model with requested precision, using default", + stacklevel=2, + ) + + return MlipxGenericASECalc.get_calculator(self, **kwargs) diff --git a/ml_peg/models/models.yml b/ml_peg/models/models.yml index 230bfcd4a..efe4ec4ad 100644 --- a/ml_peg/models/models.yml +++ b/ml_peg/models/models.yml @@ -122,13 +122,21 @@ orb-v3-consv-omol: # model_name: "uma-m-1p1" # task_name: "omat" -# GRACE-2L-OAM: -# module: tensorpotential.calculator -# class_name: TPCalculator -# device: "cpu" -# trained_on_dispersion: false -# kwargs: -# model: "/Users/joehart/Desktop/0_Cambridge/0_MPhil_Scientific_Computing/MPhil_project/mlipx_testing/models/GRACE-2L-OAM_28Jan25" +grace-2l-omat: + module: tensorpotential.calculator + class_name: grace_fm + device: "cpu" + trained_on_dispersion: false + kwargs: + model: GRACE-2L-OMAT + +grace-2l-smax-omat-medium: + module: tensorpotential.calculator + class_name: grace_fm + device: "cpu" + trained_on_dispersion: false + kwargs: + model: GRACE-2L-SMAX-OMAT-medium # MACE-OFF23(L): # module: mace.calculators diff --git a/pyproject.toml b/pyproject.toml index 60d8a8884..6ede68992 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -55,7 +55,7 @@ dpa3 = [ "deepmd-kit == 3.1.0", ] grace = [ - "tensorpotential == 0.5.1; python_version < '3.13'", + "tensorpotential == 0.6.0", ] mace = [ "mace-torch==0.3.15", @@ -211,22 +211,10 @@ conflicts = [ { extra = "uma" }, { extra = "mace" }, ], - [ - { extra = "uma" }, - { extra = "grace" }, - ], [ { extra = "mattersim" }, { extra = "mace" }, ], - [ - { extra = "mattersim" }, - { extra = "grace" }, - ], - [ - { extra = "mlipaudit" }, - { extra = "grace" }, - ], [ { extra = "mace" }, { extra = "sevenn" }, diff --git a/uv.lock b/uv.lock index 36f2bb821..925b083d4 100644 --- a/uv.lock +++ b/uv.lock @@ -2,112 +2,78 @@ version = 1 revision = 3 requires-python = ">=3.10" resolution-markers = [ - "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and 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"python_full_version >= '3.14' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version < '3.11' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 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"python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.13.*' and platform_machine == 'aarch64' and 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== 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 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+cufile = [ + { name = "nvidia-cufile", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +cupti = [ + { name = "nvidia-cuda-cupti", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +curand = [ + { name = "nvidia-curand", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +cusolver = [ + { name = "nvidia-cublas", version = "13.1.1.3", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "nvidia-cusolver", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "nvidia-cusparse", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "nvidia-nvjitlink", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +cusparse = [ + { name = "nvidia-cusparse", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "nvidia-nvjitlink", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +nvjitlink = [ + { name = "nvidia-nvjitlink", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +nvrtc = [ + { name = "nvidia-cuda-nvrtc", version = "13.0.88", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (platform_machine != 'x86_64' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform != 'linux' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, +] +nvtx = [ + { name = "nvidia-nvtx", marker = "(python_full_version < '3.11' and platform_machine == 'x86_64' and sys_platform == 'linux') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version >= '3.11' and extra == 'extra-6-ml-peg-mace' and 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!= 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version >= '3.14' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.11.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "(python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "(python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", - "(python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace') or (python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace')", - "python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-mlipaudit' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 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'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "mdanalysis", version = "2.10.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "mlipx" }, { name = "molify" }, { name = "openpyxl" }, - { name = "scikit-learn", version = "1.7.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "scikit-learn", version = "1.9.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "scipy", version = "1.15.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "scipy", version = "1.16.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "scikit-learn", version = "1.7.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "scikit-learn", version = "1.9.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "scipy", version = "1.15.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "scipy", version = "1.16.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "tqdm" }, { name = "typer" }, ] @@ -7301,7 +6564,7 @@ dpa3 = [ { name = "deepmd-kit" }, ] grace = [ - { name = "tensorpotential", marker = "python_full_version < '3.13' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "tensorpotential" }, ] mace = [ { name = "mace-torch" }, @@ -7315,7 +6578,7 @@ mlipaudit = [ { name = "mlipaudit", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, ] orb = [ - { name = "orb-models", marker = "(python_full_version >= '3.12' and sys_platform != 'win32') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-uma') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-vivace') or (sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-sevenn' and extra == 'extra-6-ml-peg-uma') or (sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "orb-models", marker = "(python_full_version >= '3.12' and sys_platform != 'win32') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (python_full_version < '3.12' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, ] sevenn = [ { name = "sevenn" }, @@ -7324,13 +6587,13 @@ uma = [ { name = "fairchem-core", marker = "python_full_version >= '3.11'" }, ] upet = [ - { name = "upet", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "upet", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, ] vivace = [ - { name = "cuequivariance", marker = "sys_platform != 'linux' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma')" }, - { name = "cuequivariance-torch", marker = "sys_platform != 'linux' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma')" }, - { name = "simpoly", extra = ["cuda13"], marker = "(sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "simpoly", extra = ["vivace"], marker = "extra == 'extra-6-ml-peg-mattersim' or extra != 'extra-6-ml-peg-mace' or (extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-sevenn') or (extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra != 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-vivace') or (extra == 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mattersim' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mlipaudit' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "cuequivariance", marker = "sys_platform != 'linux'" }, + { name = "cuequivariance-torch", marker = "sys_platform != 'linux'" }, + { name = "simpoly", extra = ["cuda13"], marker = "(sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "simpoly", extra = ["vivace"], marker = "extra == 'extra-6-ml-peg-mattersim' or extra == 'extra-6-ml-peg-sevenn' or extra == 'extra-6-ml-peg-uma' or extra == 'extra-6-ml-peg-vivace' or extra != 'extra-6-ml-peg-mace'" }, ] [package.dev-dependencies] @@ -7393,7 +6656,7 @@ requires-dist = [ { name = "sevenn", marker = "extra == 'sevenn'", specifier = "==0.12.1" }, { name = "simpoly", extras = ["vivace"], marker = "sys_platform != 'linux' and extra == 'vivace'", git = "https://github.com/microsoft/simpoly.git?rev=da100ad32d971214cf9343d9d853e8ce61604dc0" }, { name = "simpoly", extras = ["vivace", "cuda13"], marker = "sys_platform == 'linux' and extra == 'vivace'", git = "https://github.com/microsoft/simpoly.git?rev=da100ad32d971214cf9343d9d853e8ce61604dc0" }, - { name = "tensorpotential", marker = "python_full_version < '3.13' and extra == 'grace'", specifier = "==0.5.1" }, + { name = "tensorpotential", marker = "extra == 'grace'", specifier = "==0.6.0" }, { name = "torch-dftd", marker = "extra == 'd3'", specifier = "==0.5.1" }, { name = "tqdm", specifier = ">=4.67.3,<5" }, { name = "typer", specifier = ">=0.19.1,<1.0.0" }, @@ -7443,7 +6706,7 @@ dependencies = [ { name = "jax", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "jax-md", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "jraph", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "matscipy", version = "1.2.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, + { name = "matscipy", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "numpy", version = "2.4.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "omegaconf", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, { name = "orbax-checkpoint", marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, @@ -7480,10 +6743,10 @@ dependencies = [ { name = "ase" }, { name = "dvc-s3" }, { name = "lazy-loader" }, - { name = "mp-api", version = "0.45.13", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-sevenn') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-vivace')" }, - { name = "mp-api", version = "0.46.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11' or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-mlipaudit') or (extra == 'extra-6-ml-peg-grace' and extra == 'extra-6-ml-peg-uma') or (extra == 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-mattersim') or (extra == 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and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.13.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.12.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == 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"python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", - "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-grace' and extra != 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and sys_platform != 'linux' and sys_platform != 'win32' and 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"python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and sys_platform == 'darwin' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and sys_platform == 'darwin' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and sys_platform == 'darwin' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 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and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.11.*' and sys_platform == 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.11.*' and sys_platform == 'darwin' and extra 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== 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and sys_platform != 'linux' and sys_platform != 'win32' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version == '3.11.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 'extra-6-ml-peg-mace' and extra == 'extra-6-ml-peg-uma'", + "python_full_version >= '3.14' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and platform_machine == 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and 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'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version >= '3.14' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.13.*' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.12.*' and sys_platform != 'darwin' and sys_platform != 'linux' and sys_platform != 'win32' and extra == 'extra-6-ml-peg-mace' and extra != 'extra-6-ml-peg-mattersim' and extra != 'extra-6-ml-peg-sevenn' and extra != 'extra-6-ml-peg-uma' and extra != 'extra-6-ml-peg-vivace'", + "python_full_version == '3.11.*' and platform_machine == 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