diff --git a/ml_peg/models/get_models.py b/ml_peg/models/get_models.py index a596bfa4..523fa7aa 100644 --- a/ml_peg/models/get_models.py +++ b/ml_peg/models/get_models.py @@ -97,7 +97,7 @@ def load_models(models: None | str | Iterable = None) -> dict[str, Any]: dict[str, Any] Loaded models from models.yml. """ - from ml_peg.models.models import FairChemCalc, GenericASECalc, OrbCalc + from ml_peg.models.models import FairChemCalc, GenericASECalc, OrbCalc, PetMadCalc loaded_models = {} @@ -137,6 +137,16 @@ def load_models(models: None | str | Iterable = None) -> dict[str, Any]: trained_on_d3=cfg.get("trained_on_d3", False), d3_kwargs=cfg.get("d3_kwargs", {}), ) + elif cfg["class_name"] == "PETMADCalculator": + loaded_models[name] = PetMadCalc( + module=cfg["module"], + class_name=cfg["class_name"], + device=cfg.get("device", "cpu"), + default_dtype=cfg.get("default_dtype", "float32"), + kwargs=cfg.get("kwargs", {}), + trained_on_d3=cfg.get("trained_on_d3", False), + d3_kwargs=cfg.get("d3_kwargs", {}), + ) else: loaded_models[name] = GenericASECalc( module=cfg["module"], diff --git a/ml_peg/models/models.py b/ml_peg/models/models.py index 30833f68..002f0959 100644 --- a/ml_peg/models/models.py +++ b/ml_peg/models/models.py @@ -94,6 +94,32 @@ def get_calculator(self, **kwargs) -> Calculator: return MlipxGenericASECalc.get_calculator(self, **kwargs) +@dataclasses.dataclass(kw_only=True) +class PetMadCalc(GenericASECalc): + """Dataclass for PET-MAD calculator.""" + + def get_calculator(self, **kwargs) -> Calculator: + """ + Prepare and load the calculator. + + Parameters + ---------- + **kwargs + Any keyword arguments to pass to `get_calculator`. + + Returns + ------- + Calculator + Loaded ASE Calculator. + """ + if self.default_dtype is not None: + kwargs["dtype"] = self.default_dtype + else: + kwargs["dtype"] = self.default_dtype + + return MlipxGenericASECalc.get_calculator(self, **kwargs) + + # https://github.com/orbital-materials/orb-models @dataclasses.dataclass(kw_only=True) class OrbCalc(SumCalc): diff --git a/ml_peg/models/models.yml b/ml_peg/models/models.yml index c26d378f..0b086bab 100644 --- a/ml_peg/models/models.yml +++ b/ml_peg/models/models.yml @@ -156,3 +156,15 @@ orb-v3-consv-inf-omat: # kwargs: # model_name: "uma-s-1p1" # task_name: "omol" + +pet-mad: + module: pet_mad.calculator + class_name: PETMADCalculator + device: "cpu" + default_dtype: float32 + trained_on_d3: false + level_of_theory: PBEsol + kwargs: + version: "v1.0.2" + d3_kwargs: + xc: pbesol diff --git a/pyproject.toml b/pyproject.toml index 22274dc7..fbf0c29a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -58,7 +58,9 @@ mattersim = [ orb = [ "orb-models == 0.5.5; sys_platform != 'win32' and python_version < '3.13'", ] - +pet-mad = [ + "pet-mad == 1.4.4; sys_platform != 'win32'" +] uma = [ "fairchem-core == 2.10.0", ] diff --git a/uv.lock b/uv.lock index af0adfc1..dfc360b7 100644 --- a/uv.lock +++ b/uv.lock @@ -11,7 +11,6 @@ resolution-markers = [ "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-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-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-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-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-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-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-mattersim' and extra == 'extra-6-ml-peg-uma'", @@ -20,6 +19,7 @@ resolution-markers = [ "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-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-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-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-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-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-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-uma'", @@ -31,7 +31,6 @@ resolution-markers = [ "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-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-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-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-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-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-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-mattersim' and extra == 'extra-6-ml-peg-uma'", @@ -40,6 +39,7 @@ resolution-markers = [ "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-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-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-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-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-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-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-uma'", @@ -51,11 +51,11 @@ resolution-markers = [ "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-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-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-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-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-uma') 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-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-uma') 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-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-uma') 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-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-uma') 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-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-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-uma') 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-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-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-uma'", @@ -66,11 +66,11 @@ resolution-markers = [ "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-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-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-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-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-uma') 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-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-uma') 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-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-uma') 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-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-uma') 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-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-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-uma') 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-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-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-uma'", @@ -81,11 +81,11 @@ resolution-markers = [ "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-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-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-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-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-uma') 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-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-uma') 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-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-uma') 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-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-uma') 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-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-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-uma') 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-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-uma'", "python_full_version == '3.13.*' and platform_machine == 'aarch64' and 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!= '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-uma') 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-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-uma') 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-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-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-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-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-uma'", + "python_full_version >= 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"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-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-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-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-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-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-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-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-uma') 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 != 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and extra == 'extra-6-ml-peg-mattersim' 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-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-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-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 == 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(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-uma')" }, + { name = "sqlalchemy", marker = "extra == 'extra-6-ml-peg-grace' 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-uma')" }, ] sdist = { url = "https://files.pythonhosted.org/packages/fc/d8/b40946c389c7746902e82f8611066a26ae70a4ca754de7aa03538abbf850/mendeleev-0.19.0.tar.gz", hash = "sha256:7d513a3be0c2b45369c3c041eb949a76bc92ee42d833b1dee0048a919d3f9a78", size = 1363604, upload-time = "2024-11-06T19:00:22.649Z" } wheels = [ @@ -4834,7 +5076,6 @@ resolution-markers = [ "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-uma'", "python_full_version == '3.12.*' and sys_platform == 'win32' and extra != 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== '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-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-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-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-uma'", @@ -4854,7 +5096,6 @@ resolution-markers = [ 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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-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-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-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-uma'", + "python_full_version == '3.11.*' and sys_platform == 'win32' and extra != 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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-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-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-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-uma'", + "(python_full_version >= '3.14' and platform_machine != 'aarch64' and sys_platform == 'linux' and extra != 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