mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

mat3ra/esse/models/methods_directory/physical/psp/__init__.py

@@ -0,0 +1,187 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field, confloat, conint, constr
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    psp = "psp"
+
+
+class SlugifiedEntryOrSlug209(Enum):
+    us = "us"
+    nc = "nc"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class SlugifiedEntryOrSlug210(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug211(Enum):
+    qm = "qm"
+
+
+class PseudopotentialCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug209]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug210]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug211]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class Slug(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: Optional[str] = None
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Optional[Name] = None
+    """
+    name of the data category
+    """
+
+
+class Source(BaseModel):
+    info: Optional[Dict[str, Any]] = None
+    type: Optional[str] = None
+
+
+class PseudopotentialFile(BaseModel):
+    slug: Optional[Slug] = None
+    data: Optional[FileDataItem] = Field(None, title="File data item")
+    source: Optional[Source] = None
+    """
+    TODO: remove in the future
+    """
+
+
+class UnitMethodPseudopotential(BaseModel):
+    categories: PseudopotentialCategorySchema = Field(..., title="Pseudopotential category schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    data: Optional[List[PseudopotentialFile]] = None
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/methods_directory/physical/psp/file.py

@@ -0,0 +1,106 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel, Field, confloat, conint, constr
+
+
+class Slug(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: Optional[str] = None
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Optional[Name] = None
+    """
+    name of the data category
+    """
+
+
+class Source(BaseModel):
+    info: Optional[Dict[str, Any]] = None
+    type: Optional[str] = None
+
+
+class PseudopotentialFile(BaseModel):
+    slug: Optional[Slug] = None
+    data: Optional[FileDataItem] = Field(None, title="File data item")
+    source: Optional[Source] = None
+    """
+    TODO: remove in the future
+    """

mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py

@@ -0,0 +1,88 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file_data_item.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field, confloat, conint, constr
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: Optional[str] = None
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Optional[Name] = None
+    """
+    name of the data category
+    """

mat3ra/esse/models/methods_directory/physical/pw.py

@@ -0,0 +1,83 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/pw.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    pw = "pw"
+
+
+class SlugifiedEntryOrSlug217(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug218(Enum):
+    qm = "qm"
+
+
+class PlaneWaveCatgeorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug217]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug218]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class UnitMethodPlaneWave(BaseModel):
+    categories: PlaneWaveCatgeorySchema = Field(..., title="Plane wave catgeory schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/methods_directory/physical/smearing.py

@@ -0,0 +1,90 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/smearing.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    smearing = "smearing"
+
+
+class SlugifiedEntryOrSlug243(Enum):
+    gaussian = "gaussian"
+    marzari_vanderbilt = "marzari-vanderbilt"
+    methfessel_paxton = "methfessel-paxton"
+    fermi_dirac = "fermi-dirac"
+
+
+class SlugifiedEntryOrSlug244(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug245(Enum):
+    qm = "qm"
+
+
+class SmearingMethodsCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug243]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug244]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug245]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class UnitMethodSmearing(BaseModel):
+    categories: SmearingMethodsCategorySchema = Field(..., title="Smearing methods category schema")
+    """
+    Approximating Heaviside step function with smooth function
+    """
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/methods_directory/physical/tetrahedron.py

@@ -0,0 +1,91 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/tetrahedron.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    tetrahedron = "tetrahedron"
+
+
+class SlugifiedEntryOrSlug261(Enum):
+    linear = "linear"
+    optimized = "optimized"
+    bloechl = "bloechl"
+
+
+class SlugifiedEntryOrSlug262(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug263(Enum):
+    qm = "qm"
+
+
+class TetrahedronMethodForBrillouinZoneIntegrationCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug261]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug262]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug263]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class UnitMethodTetrahedron(BaseModel):
+    categories: TetrahedronMethodForBrillouinZoneIntegrationCategorySchema = Field(
+        ..., title="Tetrahedron method for Brillouin zone integration category schema"
+    )
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/model/__init__.py

@@ -0,0 +1,43 @@
+# generated by datamodel-codegen:
+#   filename:  model.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, Dict, Optional
+
+from pydantic import BaseModel, ConfigDict, Field
+
+
+class BaseMethod(BaseModel):
+    type: str
+    """
+    general type of this method, eg. `pseudopotential`
+    """
+    subtype: str
+    """
+    general subtype of this method, eg. `ultra-soft`
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: Optional[Dict[str, Any]] = None
+    """
+    additional data specific to method, eg. array of pseudopotentials
+    """
+
+
+class BaseModel1(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    type: str
+    """
+    general type of the model, eg. `dft`
+    """
+    subtype: str
+    """
+    general subtype of the model, eg. `lda`
+    """
+    method: BaseMethod = Field(..., title="base method")