mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.7.1.post0__py3-none-any.whl

mat3ra/esse/models/property/raw/__init__.py

@@ -1,200 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  property/raw.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
-
-from ..The_source_of_a_property import (
-    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
-)
-
-
-class Type(Enum):
-    experiment = "experiment"
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class ScalarItem(BaseModel):
-    value: Optional[str] = None
-
-
-class ConditionSchema(BaseModel):
-    units: Optional[str] = None
-    """
-    condition unit
-    """
-    scalar: Optional[List[ScalarItem]] = None
-    """
-    array of condition values
-    """
-    name: str
-    """
-    human-readable name of the condition
-    """
-
-
-class LocationSchema(BaseModel):
-    latitude: float
-    """
-    location latitude
-    """
-    longitude: float
-    """
-    location longitude
-    """
-
-
-class Type67(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type67] = None
-    doi: Optional[str] = None
-    """
-    Digital Object Identifier of the reference.
-    """
-    isbn: Optional[str] = None
-    """
-    International Standard Book Number of the reference.
-    """
-    issn: Optional[str] = None
-    """
-    International Standard Serial Number of the reference.
-    """
-    url: Optional[str] = None
-    """
-    Internet address of the reference.
-    """
-    title: Optional[str] = None
-    """
-    Title of the work.
-    """
-    publisher: Optional[str] = None
-    """
-    Publisher of the work.
-    """
-    journal: Optional[str] = None
-    """
-    Journal in which the work appeared.
-    """
-    volume: Optional[str] = None
-    """
-    Volume of the series in which the work appeared.
-    """
-    year: Optional[str] = None
-    """
-    Year in which the reference was published.
-    """
-    issue: Optional[str] = None
-    """
-    Issue of the collection in which the work appeared.
-    """
-    pages: Optional[PagesSchema] = Field(None, title="pages schema")
-    """
-    Start and end pages of the work.
-    """
-    authors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of authors of the work.
-    """
-    editors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of editors of the work.
-    """
-    reference: Optional[List[Dict[str, Any]]] = None
-    """
-    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
-    """
-
-
-class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type] = None
-    authors: List[ExperimentAuthorSchema]
-    """
-    experiment authors
-    """
-    title: str
-    """
-    experiment title
-    """
-    method: str
-    """
-    method used in experiment
-    """
-    conditions: List[ConditionSchema]
-    location: Optional[LocationSchema] = Field(None, title="location schema")
-    timestamp: float
-    """
-    epoch time.
-    """
-    note: Optional[str] = None
-    """
-    Note about experiment
-    """
-    references: Optional[List[LiteratureReferenceSchema]] = None
-    """
-    references to literature articles
-    """
-
-
-class SystemTag(Enum):
-    isRefined = "isRefined"
-    isBest = "isBest"
-
-
-class SchemaOfMaterialSPreliminaryProperty(BaseModel):
-    slug: Optional[str] = None
-    """
-    property slug, e.g. total_energy
-    """
-    group: Optional[str] = None
-    """
-    property group, e.g. qe:dft:gga:pbe
-    """
-    data: Dict[str, Any]
-    """
-    container of the information, specific to each property
-    """
-    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
-        ...,
-        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
-    )
-    exabyteId: Optional[List[str]] = None
-    """
-    Id of the corresponding item in the entity bank that this property is obtained for
-    """
-    precision: Optional[Dict[str, Any]] = None
-    count: Optional[float] = None
-    """
-    total number of properties among which this property is the best.
-    """
-    systemTags: Optional[List[SystemTag]] = None
-    """
-    property system tags, marks property system characteristics, values refined or best (could be both)
-    """
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """

mat3ra/esse/models/property/source/__init__.py

@@ -1,150 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  property/source.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
-
-
-class Type(Enum):
-    experiment = "experiment"
-
-
-class ExperimentAuthorSchema(BaseModel):
-    first: str
-    middle: Optional[str] = None
-    last: str
-    affiliation: Optional[str] = None
-
-
-class ScalarItem(BaseModel):
-    value: Optional[str] = None
-
-
-class ConditionSchema(BaseModel):
-    units: Optional[str] = None
-    """
-    condition unit
-    """
-    scalar: Optional[List[ScalarItem]] = None
-    """
-    array of condition values
-    """
-    name: str
-    """
-    human-readable name of the condition
-    """
-
-
-class LocationSchema(BaseModel):
-    latitude: float
-    """
-    location latitude
-    """
-    longitude: float
-    """
-    location longitude
-    """
-
-
-class Type78(Enum):
-    literature = "literature"
-
-
-class PagesSchema(BaseModel):
-    start: str
-    end: Optional[str] = None
-
-
-class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type78] = None
-    doi: Optional[str] = None
-    """
-    Digital Object Identifier of the reference.
-    """
-    isbn: Optional[str] = None
-    """
-    International Standard Book Number of the reference.
-    """
-    issn: Optional[str] = None
-    """
-    International Standard Serial Number of the reference.
-    """
-    url: Optional[str] = None
-    """
-    Internet address of the reference.
-    """
-    title: Optional[str] = None
-    """
-    Title of the work.
-    """
-    publisher: Optional[str] = None
-    """
-    Publisher of the work.
-    """
-    journal: Optional[str] = None
-    """
-    Journal in which the work appeared.
-    """
-    volume: Optional[str] = None
-    """
-    Volume of the series in which the work appeared.
-    """
-    year: Optional[str] = None
-    """
-    Year in which the reference was published.
-    """
-    issue: Optional[str] = None
-    """
-    Issue of the collection in which the work appeared.
-    """
-    pages: Optional[PagesSchema] = Field(None, title="pages schema")
-    """
-    Start and end pages of the work.
-    """
-    authors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of authors of the work.
-    """
-    editors: Optional[List[ExperimentAuthorSchema]] = None
-    """
-    List of editors of the work.
-    """
-    reference: Optional[List[Dict[str, Any]]] = None
-    """
-    References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
-    """
-
-
-class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type] = None
-    authors: List[ExperimentAuthorSchema]
-    """
-    experiment authors
-    """
-    title: str
-    """
-    experiment title
-    """
-    method: str
-    """
-    method used in experiment
-    """
-    conditions: List[ConditionSchema]
-    location: Optional[LocationSchema] = Field(None, title="location schema")
-    timestamp: float
-    """
-    epoch time.
-    """
-    note: Optional[str] = None
-    """
-    Note about experiment
-    """
-    references: Optional[List[LiteratureReferenceSchema]] = None
-    """
-    references to literature articles
-    """

mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py

@@ -1,41 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/db/nist_jarvis/2024.3.13/atoms.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field, RootModel
-
-
-class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
-    root: List[float] = Field(..., title="array of 3 number elements schema")
-
-
-class NISTJARVISAtomsSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
-    """
-    Crystal lattice vectors as a 3x3 matrix, in Angstroms
-    """
-    coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
-    """
-    Atomic coordinates for each atom in the unit cell
-    """
-    elements: Optional[List[str]] = Field(None, min_length=1)
-    """
-    Atomic elements for each atom in the unit cell in the same order as `coords`
-    """
-    abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    cartesian: Optional[bool] = None
-    """
-    True if the coordinates are in Cartesian space, false if in fractional space
-    """
-    props: Optional[List[str]] = None
-    """
-    Additional properties for each of the atoms
-    """

mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py

@@ -1,55 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/db/nist_jarvis/2024.3.13/db_entry.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field, RootModel
-
-
-class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
-    root: List[float] = Field(..., title="array of 3 number elements schema")
-
-
-class NISTJARVISAtomsSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
-    """
-    Crystal lattice vectors as a 3x3 matrix, in Angstroms
-    """
-    coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
-    """
-    Atomic coordinates for each atom in the unit cell
-    """
-    elements: Optional[List[str]] = Field(None, min_length=1)
-    """
-    Atomic elements for each atom in the unit cell in the same order as `coords`
-    """
-    abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    cartesian: Optional[bool] = None
-    """
-    True if the coordinates are in Cartesian space, false if in fractional space
-    """
-    props: Optional[List[str]] = None
-    """
-    Additional properties for each of the atoms
-    """
-
-
-class NISTJARVISDbEntrySchema(BaseModel):
-    model_config = ConfigDict(
-        extra="allow",
-    )
-    atoms: Optional[NISTJARVISAtomsSchema] = Field(None, title="NIST JARVIS Atoms schema")
-    """
-    NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571
-    """
-    jid: Optional[str] = None
-    """
-    The id of the entry in the database, e.g. JVASP-677
-    """

mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py

@@ -1,3 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  schema
-#   version:   0.28.5

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py

@@ -1,51 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field, conint
-
-
-class CardOption(Enum):
-    alat = "alat"
-    bohr = "bohr"
-    angstrom = "angstrom"
-    crystal = "crystal"
-    crystal_sg = "crystal_sg"
-
-
-class Value(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    X: Optional[str] = None
-    """
-    label of the atom as specified in ATOMIC_SPECIES
-    """
-    x: float
-    """
-    atomic positions
-    """
-    y: float
-    """
-    atomic positions
-    """
-    z: float
-    """
-    atomic positions
-    """
-    if_pos_1_: Optional[conint(ge=0, le=1)] = Field(None, alias="if_pos(1)", title="integer one or zero")
-    if_pos_2_: Optional[conint(ge=0, le=1)] = Field(None, alias="if_pos(2)", title="integer one or zero")
-    if_pos_3_: Optional[conint(ge=0, le=1)] = Field(None, alias="if_pos(3)", title="integer one or zero")
-
-
-class AtomicPositionsSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value]] = None

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py

@@ -1,34 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/atomic_species.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict
-
-
-class Value(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    X: Optional[str] = None
-    """
-    label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
-    """
-    Mass_X: Optional[float] = None
-    """
-    mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
-    """
-    PseudoPot_X: Optional[str] = None
-    """
-    PseudoPot_X
-    """
-
-
-class AtomicSpeciesSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    values: Optional[List[Value]] = None

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py

@@ -1,111 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/cell.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional, Union
-
-from pydantic import BaseModel, ConfigDict, Field, RootModel
-
-
-class CellDofree(Enum):
-    all = "all"
-    ibrav = "ibrav"
-    a = "a"
-    b = "b"
-    c = "c"
-    fixa = "fixa"
-    fixb = "fixb"
-    fixc = "fixc"
-    x = "x"
-    y = "y"
-    xy = "xy"
-    xz = "xz"
-    xyz = "xyz"
-    shape = "shape"
-    volume = "volume"
-    field_2Dxy = "2Dxy"
-    field_2Dshape = "2Dshape"
-    epitaxial_ab = "epitaxial_ab"
-    epitaxial_ac = "epitaxial_ac"
-    epitaxial_bc = "epitaxial_bc"
-
-
-class CellDynamics(Enum):
-    none = "none"
-    sd = "sd"
-    damp_pr = "damp-pr"
-    damp_w = "damp-w"
-    bfgs = "bfgs"
-
-
-class CellSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    press: Optional[float] = 0
-    """
-    Target pressure [KBar] in a variable-cell md or relaxation run.
-    """
-    wmass: Optional[float] = None
-    """
-    Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
-    """
-    cell_factor: Optional[float] = None
-    """
-    Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise
-    """
-    press_conv_thr: Optional[float] = 0.5
-    """
-    Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well).
-    """
-    cell_dofree: Optional[CellDofree] = "all"
-    """
-    Select which of the cell parameters should be moved
-    """
-    cell_dynamics: Optional[CellDynamics] = "bfgs"
-    """
-    CASE ( calculation == 'vc-relax' )
-    """
-
-
-class CellDynamics1(Enum):
-    none = "none"
-    pr = "pr"
-    w = "w"
-
-
-class CellSchema1(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    press: Optional[float] = 0
-    """
-    Target pressure [KBar] in a variable-cell md or relaxation run.
-    """
-    wmass: Optional[float] = None
-    """
-    Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
-    """
-    cell_factor: Optional[float] = None
-    """
-    Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise
-    """
-    press_conv_thr: Optional[float] = 0.5
-    """
-    Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well).
-    """
-    cell_dofree: Optional[CellDofree] = "all"
-    """
-    Select which of the cell parameters should be moved
-    """
-    cell_dynamics: Optional[CellDynamics1] = None
-    """
-    CASE ( calculation == 'vc-md' )
-    """
-
-
-class ESSE(RootModel[Union[CellSchema, CellSchema1]]):
-    root: Union[CellSchema, CellSchema1] = Field(..., title="cell schema")

mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py

@@ -1,36 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import List, Optional
-
-from pydantic import BaseModel, ConfigDict, Field
-
-
-class CardOption(Enum):
-    alat = "alat"
-    bohr = "bohr"
-    angstrom = "angstrom"
-
-
-class Values(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    v1: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    v2: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-    v3: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
-
-
-class CellParametersSchema(BaseModel):
-    model_config = ConfigDict(
-        extra="forbid",
-    )
-    card_option: Optional[CardOption] = None
-    """
-    label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
-    """
-    values: Optional[Values] = None