mat3ra-esse 2025.5.16.post0__py3-none-any.whl → 2025.5.17.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py

@@ -4,13 +4,142 @@
 
 from __future__ import annotations
 
+from enum import Enum
+from typing import Union
+
 from pydantic import BaseModel
 
 
+class Value(Enum):
+    H = "H"
+    He = "He"
+    Li = "Li"
+    Be = "Be"
+    B = "B"
+    C = "C"
+    N = "N"
+    O = "O"
+    F = "F"
+    Ne = "Ne"
+    Na = "Na"
+    Mg = "Mg"
+    Al = "Al"
+    Si = "Si"
+    P = "P"
+    S = "S"
+    Cl = "Cl"
+    Ar = "Ar"
+    K = "K"
+    Ca = "Ca"
+    Sc = "Sc"
+    Ti = "Ti"
+    V = "V"
+    Cr = "Cr"
+    Mn = "Mn"
+    Fe = "Fe"
+    Co = "Co"
+    Ni = "Ni"
+    Cu = "Cu"
+    Zn = "Zn"
+    Ga = "Ga"
+    Ge = "Ge"
+    As = "As"
+    Se = "Se"
+    Br = "Br"
+    Kr = "Kr"
+    Rb = "Rb"
+    Sr = "Sr"
+    Y = "Y"
+    Zr = "Zr"
+    Nb = "Nb"
+    Mo = "Mo"
+    Tc = "Tc"
+    Ru = "Ru"
+    Rh = "Rh"
+    Pd = "Pd"
+    Ag = "Ag"
+    Cd = "Cd"
+    In = "In"
+    Sn = "Sn"
+    Sb = "Sb"
+    Te = "Te"
+    I = "I"
+    Xe = "Xe"
+    Cs = "Cs"
+    Ba = "Ba"
+    La = "La"
+    Ce = "Ce"
+    Pr = "Pr"
+    Nd = "Nd"
+    Pm = "Pm"
+    Sm = "Sm"
+    Eu = "Eu"
+    Gd = "Gd"
+    Tb = "Tb"
+    Dy = "Dy"
+    Ho = "Ho"
+    Er = "Er"
+    Tm = "Tm"
+    Yb = "Yb"
+    Lu = "Lu"
+    Hf = "Hf"
+    Ta = "Ta"
+    W = "W"
+    Re = "Re"
+    Os = "Os"
+    Ir = "Ir"
+    Pt = "Pt"
+    Au = "Au"
+    Hg = "Hg"
+    Tl = "Tl"
+    Pb = "Pb"
+    Bi = "Bi"
+    Po = "Po"
+    At = "At"
+    Rn = "Rn"
+    Fr = "Fr"
+    Ra = "Ra"
+    Ac = "Ac"
+    Th = "Th"
+    Pa = "Pa"
+    U = "U"
+    Np = "Np"
+    Pu = "Pu"
+    Am = "Am"
+    Cm = "Cm"
+    Bk = "Bk"
+    Cf = "Cf"
+    Es = "Es"
+    Fm = "Fm"
+    Md = "Md"
+    No = "No"
+    Lr = "Lr"
+    Rf = "Rf"
+    Db = "Db"
+    Sg = "Sg"
+    Bh = "Bh"
+    Hs = "Hs"
+    Mt = "Mt"
+    Ds = "Ds"
+    Rg = "Rg"
+    Cn = "Cn"
+    Nh = "Nh"
+    Fl = "Fl"
+    Mc = "Mc"
+    Lv = "Lv"
+    Ts = "Ts"
+    Og = "Og"
+
+
+class Value1(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
 class AtomicElementSchema(BaseModel):
-    value: str
+    value: Union[Value, Value1]
     """
-    value of this entry
+    All elements, including extra elements
     """
     id: int
     """

mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py

@@ -4,15 +4,142 @@
 
 from __future__ import annotations
 
-from typing import List
+from enum import Enum
+from typing import List, Union
 
 from pydantic import BaseModel, Field, RootModel
 
 
+class Value(Enum):
+    H = "H"
+    He = "He"
+    Li = "Li"
+    Be = "Be"
+    B = "B"
+    C = "C"
+    N = "N"
+    O = "O"
+    F = "F"
+    Ne = "Ne"
+    Na = "Na"
+    Mg = "Mg"
+    Al = "Al"
+    Si = "Si"
+    P = "P"
+    S = "S"
+    Cl = "Cl"
+    Ar = "Ar"
+    K = "K"
+    Ca = "Ca"
+    Sc = "Sc"
+    Ti = "Ti"
+    V = "V"
+    Cr = "Cr"
+    Mn = "Mn"
+    Fe = "Fe"
+    Co = "Co"
+    Ni = "Ni"
+    Cu = "Cu"
+    Zn = "Zn"
+    Ga = "Ga"
+    Ge = "Ge"
+    As = "As"
+    Se = "Se"
+    Br = "Br"
+    Kr = "Kr"
+    Rb = "Rb"
+    Sr = "Sr"
+    Y = "Y"
+    Zr = "Zr"
+    Nb = "Nb"
+    Mo = "Mo"
+    Tc = "Tc"
+    Ru = "Ru"
+    Rh = "Rh"
+    Pd = "Pd"
+    Ag = "Ag"
+    Cd = "Cd"
+    In = "In"
+    Sn = "Sn"
+    Sb = "Sb"
+    Te = "Te"
+    I = "I"
+    Xe = "Xe"
+    Cs = "Cs"
+    Ba = "Ba"
+    La = "La"
+    Ce = "Ce"
+    Pr = "Pr"
+    Nd = "Nd"
+    Pm = "Pm"
+    Sm = "Sm"
+    Eu = "Eu"
+    Gd = "Gd"
+    Tb = "Tb"
+    Dy = "Dy"
+    Ho = "Ho"
+    Er = "Er"
+    Tm = "Tm"
+    Yb = "Yb"
+    Lu = "Lu"
+    Hf = "Hf"
+    Ta = "Ta"
+    W = "W"
+    Re = "Re"
+    Os = "Os"
+    Ir = "Ir"
+    Pt = "Pt"
+    Au = "Au"
+    Hg = "Hg"
+    Tl = "Tl"
+    Pb = "Pb"
+    Bi = "Bi"
+    Po = "Po"
+    At = "At"
+    Rn = "Rn"
+    Fr = "Fr"
+    Ra = "Ra"
+    Ac = "Ac"
+    Th = "Th"
+    Pa = "Pa"
+    U = "U"
+    Np = "Np"
+    Pu = "Pu"
+    Am = "Am"
+    Cm = "Cm"
+    Bk = "Bk"
+    Cf = "Cf"
+    Es = "Es"
+    Fm = "Fm"
+    Md = "Md"
+    No = "No"
+    Lr = "Lr"
+    Rf = "Rf"
+    Db = "Db"
+    Sg = "Sg"
+    Bh = "Bh"
+    Hs = "Hs"
+    Mt = "Mt"
+    Ds = "Ds"
+    Rg = "Rg"
+    Cn = "Cn"
+    Nh = "Nh"
+    Fl = "Fl"
+    Mc = "Mc"
+    Lv = "Lv"
+    Ts = "Ts"
+    Og = "Og"
+
+
+class Value3(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
 class AtomicElementSchema(BaseModel):
-    value: str
+    value: Union[Value, Value3]
     """
-    value of this entry
+    All elements, including extra elements
     """
     id: int
     """

mat3ra/esse/models/properties_directory/structural/molecular_pattern.py

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name62(Enum):
+class Name118(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name62] = None
+    name: Optional[Name118] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name63(Enum):
+class Name119(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name63] = None
+    name: Optional[Name119] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -18,14 +18,14 @@ class Units(Enum):
     eV = "eV"
 
 
-class Units33(Enum):
+class Units54(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units33] = None
+    units: Optional[Units54] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.16.post0
+Version: 2025.5.17.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.5.16.post0.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/RECORD

@@ -2,17 +2,17 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
 mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
 mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-mat3ra/esse/data/examples.py,sha256=r9blOLqlaKWZQjPET2AQsF8iR3Dlogz_GvtLfEl1cn0,48815
+mat3ra/esse/data/examples.py,sha256=ThOlaFxBZCJs3v8fSBP0XQZw0HL4JTi6KloWdIqx7hI,54800
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=OZrsAkknw-AJ0nHKCQHu7H5MGZKxdDqn39C6HhDE2lA,1608184
+mat3ra/esse/data/schemas.py,sha256=dLxU-CGYrq0TTfJOwpnd5ghhDKZqwp8I-vl6VLIGY8U,1779407
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/element.py,sha256=Huew2YZoEc9VNXfamRami9hB-9ZJ8M0YDVV8l1vxjsY,1331
+mat3ra/esse/models/element.py,sha256=BkbJnlxQ9b1uE9p9C4RfmTc5xCQ0Jzue66lSNHrHohw,2944
 mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
 mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=k5g-qfBm6wQDseJlnBjhd-zhxGXj851ttxbdCRQfBhE,74719
+mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=Tz5Mz5r9W1qKZCoV-9NDsMMzzXWxzPBoA00kDFVeJis,74723
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
@@ -94,7 +94,7 @@ mat3ra/esse/models/core/reusable/band_gap.py,sha256=_L79BKX80sAH7ZuyxFSdomJLS2dq
 mat3ra/esse/models/core/reusable/categories.py,sha256=Z90c6gdSMUdEYwoThEyusMXb5ufqoQh-tISYafPWwME,1350
 mat3ra/esse/models/core/reusable/category_path.py,sha256=SFyMHOXwrIewKkr4lCZRfSO-oszEx29XEK6TuLJrBtQ,359
 mat3ra/esse/models/core/reusable/dielectric_tensor_component.py,sha256=_rr6oeTSxUp9iIwaDNt84oeu32_EMXB2vb-MeuxosjY,623
-mat3ra/esse/models/core/reusable/energy.py,sha256=Zs5Qxv64yae9Xkhh4YTlpfK8MeuVZefsOMVjvGmeNVM,512
+mat3ra/esse/models/core/reusable/energy.py,sha256=qGAgrXgJrZWyt70pptomMlvLrSt8d6_DD7lWfI_FndQ,512
 mat3ra/esse/models/core/reusable/energy_accuracy_levels.py,sha256=ndCRZOzYZZ-Ok-mjANEKtvOuMSQvE2WzCXqXvrJrNtA,655
 mat3ra/esse/models/core/reusable/file_metadata.py,sha256=DyPL1zQJR3HTyOGgvQzE7BxasTCkVRffeG_4WKfxf-8,520
 mat3ra/esse/models/core/reusable/frequency_function_matrix.py,sha256=I4B-ukMJ_aGpP_PHDd63bW8Jav1mreGeMiLqtrElIno,429
@@ -109,8 +109,12 @@ mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py,sha256=A62Az
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py,sha256=rMNirWgvD2MCc8jWTZmXCDEbKOcBl4Do5-R9W-mJIM4,652
 mat3ra/esse/models/definitions/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/definitions/chemical_elements.py,sha256=5Rc3-V1m7i_t20FgIVUs0njJL7s-JqYYTUqFufvH3AA,314
 mat3ra/esse/models/definitions/constants.py,sha256=53q7UtK31QOF3h4rVbOq4vNyXSqSjIL437A78i_5NaA,933
+mat3ra/esse/models/definitions/materials.py,sha256=Qzx6wi3SzRfILeuJlpAoOdFmC5VB1UOW3RkrLTg4XWU,301
 mat3ra/esse/models/definitions/units.py,sha256=4yoh-9dCLZhM02beLXVCuA4TpkPgm-QgEoWTvLkTBEs,296
+mat3ra/esse/models/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/enums/chemical_elements.py,sha256=HeEgUBgIGHe7EpGVYQ0uthkg-UDNeWMksgvzbrHjhZA,308
 mat3ra/esse/models/in_memory_entity/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/in_memory_entity/base.py,sha256=amGKCTG4wJbOtfjciYGC35WEuExOIxU9k6Fc6Lk1vgk,574
 mat3ra/esse/models/in_memory_entity/defaultable.py,sha256=SAKO1RtMzKoz3d9JBokbzGHy0BOZcD5AfclytyVZ9zU,684
@@ -122,14 +126,14 @@ mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7
 mat3ra/esse/models/job/__init__.py,sha256=tQXT9GQRHDoVyW9AmI_Sjkqg78fkKSb4tL6TmWn--m4,64815
 mat3ra/esse/models/job/base.py,sha256=QZzYedxsoGbqQvIgLhBsCQDWvTlTgXM64-Jcy-Z4umc,8088
 mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQxP5KU,5501
-mat3ra/esse/models/material/__init__.py,sha256=7CnepGoWJH7ENKsgm6y0Hplxajbpv2QravDZOEBXYvk,9940
+mat3ra/esse/models/material/__init__.py,sha256=Jg6TeT-SA-lLUwfWHlnMkwVqLziik-r3isPxtjXT_ns,11681
 mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
 mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
 mat3ra/esse/models/material/builders/base/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/builders/base/selector_parameters.py,sha256=ePtuNvhoyfzmhQD1OEwIvzVyteyakcNBqvCoLCPofOw,370
 mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py,sha256=4vq5IwymOgpi24Eu1tus6pByU6z27BVTClH9lhjg5Mg,743
-mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py,sha256=dJDvqQG4TkYDY1MZ2FaXGiMMCx7U68LPOPqdeYk5sD8,772
+mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py,sha256=1RpA1SmyVMGZOcOwW30Vl470e2nQFJNKhUSvyQBKmRo,2611
 mat3ra/esse/models/material/reusable/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/repetitions.py,sha256=CpJjyQLz0MoQsp5fiLSCNDE1NfajQYTRjUJTzLb9YHc,754
 mat3ra/esse/models/material/reusable/supercell_matrix_2d.py,sha256=Ul--ruw2s6JRVwu4y6M-YKSZBmZb6uI-pfC-Ua0ZWus,722
@@ -137,11 +141,52 @@ mat3ra/esse/models/material/reusable/supercell_matrix_3d.py,sha256=tqKLcZyV3zaSq
 mat3ra/esse/models/material/reusable/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/slab/enums.py,sha256=ahZsneu0LQal4eYK3wo1YbFZKogytxYYMm0DEh8e4KQ,252
 mat3ra/esse/models/material/reusable/slab/miller_indices.py,sha256=FIqFq2U34Q0g5zA8QF9twGHEc3vbkeyJb8fcexQJn8Q,467
-mat3ra/esse/models/material/reusable/slab/number_of_layers.py,sha256=qtAuqvDHj1WJLnGTvvkROC0n6m30RVzcMsLUufjpUOs,440
-mat3ra/esse/models/material/reusable/slab/termination.py,sha256=XyejfZbAafuE00ghnaf3YX7pY6IX0IgaXnYA6ps3FpQ,506
-mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=FKs9OwwTICl2OyJ1xXmd7FqpFa-bxf-KLScOYLxLfBo,402
+mat3ra/esse/models/material/reusable/slab/number_of_layers.py,sha256=-tw5Z2q1eIXe3rm3XOCI_ux31QS6463sb3n0qHQ8Tkc,440
+mat3ra/esse/models/material/reusable/slab/termination.py,sha256=-Zh961QVKipjdbEgcD5Ddqjyftyo0ikNNiUl9334rEo,2364
+mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=GlJFBUUYc8JP-zqdLXaUf899-3fy1X2p_sdzbpwPlw8,421
+mat3ra/esse/models/material/reusable/slab/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py,sha256=-MUlEELT-ec-0XtmZrsrs2HVviP-ITmhxJYiR_1ab5M,268
+mat3ra/esse/models/materials_category/defects/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/configuration.py,sha256=Dv9ik3_Q2yDp5Re_MNrXyr_dpJ9SPqyofBrKn2QWvGg,11953
+mat3ra/esse/models/materials_category/defects/enums.py,sha256=mRxMaTANr1UiHyO2zBN2j5OchPCCf8FGOTKV1Ja6cSQ,245
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py,sha256=KOgTM-Nf5dDcWd3jeaXRQqXMWSZUsWWBk1Rw4ZNXepk,12191
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py,sha256=fqCDslDtu05vFxoxoAHkdZK3pQeLTzhGY5MtMlpjWlA,14018
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 mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=cNK2sdXgr2F0Y6KSZyb9iygI0gbKeiX4ANZ4k7AuIMM,11416
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 mat3ra/esse/models/method/__init__.py,sha256=KErSMWtloFyYMkQVa8lWT-fox0LgnDD3395K9aLbNNY,668
 mat3ra/esse/models/method/categorized_method.py,sha256=f2dQIPERDoY61WL-KR_6dmAftRyPv_d_J6XSaV5yjqE,2479
 mat3ra/esse/models/method/method_parameters.py,sha256=CH4qkchLAsq_L0iaet5dESnbTePbQYfXK47U8MemrxQ,1086
@@ -321,7 +366,7 @@ mat3ra/esse/models/models_directory/legacy/dft.py,sha256=4S3t0S0Mbj1Vo2QqfZMJO3S
 mat3ra/esse/models/models_directory/legacy/ml.py,sha256=QRKfPsxElrbdDBLMCzcKtQ8dMqwes3IqiI4udyKGjJ0,1112
 mat3ra/esse/models/models_directory/legacy/unknown.py,sha256=GxE6kGWW1vv_gRNbatQcvgt0V5RVayroQVLclPs19Lk,1134
 mat3ra/esse/models/properties_directory/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/derived_properties.py,sha256=GTCvUFZ5gB1Uu3jJiTrEH-gORT3FuT4letDIHh4rB40,3010
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 mat3ra/esse/models/properties_directory/electronic_configuration.py,sha256=B0BdTCuUf25tXd2w2kJyLtnfNJwWUnl6tYhXeZvwFjQ,480
 mat3ra/esse/models/properties_directory/elemental/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/elemental/atomic_radius.py,sha256=VsSKIbLYl9GseztXyzggDAMyMH0qJ3s_9IS8lxYKz88,591
@@ -332,31 +377,31 @@ mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py,
 mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=7ypgPAH8RgGlntishJctQeAFDsjBUbSoZ0GfRwue85I,1817
 mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=W7-ZbbqDqEC42glSrpzvR__UvKeEA7rWEM5kDrp97BY,1588
 mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py,sha256=PSA9V0WCP0Zur_OmzFPLD_3X8Ovttl1z4yzMeWBDOy8,1295
-mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=GxGvIvKXi-pevLs9oUWWZjMI3hQQCcnfZDWE5CwqS3A,2010
+mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=1Skq2pXK1rwpQDNXmumfFuF8pGltE11mCX4O_nsstiA,2010
 mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py,sha256=_1KlHVqxzjgh9Z36kpsjeHRi-SsjxhmLWt8wMYi_6rc,807
 mat3ra/esse/models/properties_directory/non_scalar/file_content.py,sha256=4sLUkzH_EQ-aViO7aCxhPgNDXIAr2MqfF6vQfZaC6pc,1429
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py,sha256=D54t-aVR681xVuXUsaHboyrOPWWuamNrpEEFrLDCT5g,851
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py,sha256=cPf7FiOgOUi1ozzirTq4tomjqWxAlk6zybuhsYrba1w,1256
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py,sha256=xDW1U9JsHKdoPZlTPmm-mDepEqHoOEomQNFDc1pPtbk,1278
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 mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py,sha256=4_U9JxGoTN6O81IhdZU3O8QMjNLdpXTw8O-ueTvEIj8,1384
 mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py,sha256=-vSlIz6eI38cijkRYXCoCP5L55f9zM9Z3VLICdpzbi8,1421
 mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py,sha256=dFsa5qUQo8PDiZG_tZ-DQX7YiXflvb_gcGQHm9NXmMc,758
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-mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=5NgUTOnQag75Y2TprLH8KVaM3h4sW9ZY7ycRblHY0CU,1562
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 mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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 mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
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 mat3ra/esse/models/properties_directory/scalar/total_force.py,sha256=l8X_eaNZNgm5rT_vEsNm5uaxBhAs3zGAcY-3MQHKLss,581
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-mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=Xire0iYsPAR-dOzyfOieBvkfeumVDlnfjCVtcN5-gus,611
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 mat3ra/esse/models/properties_directory/structural/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/structural/atomic_forces.py,sha256=yPM70FgjTSditbp9BweIRO6eqIPjUyLn0lZfK7c2iDw,900
 mat3ra/esse/models/properties_directory/structural/density.py,sha256=5DnHGdXovz-hGHM8EZBzeWM5s8_oaTZ16V1_p-UfvNw,439
@@ -364,18 +409,18 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
 mat3ra/esse/models/properties_directory/structural/inchi.py,sha256=xCi4OEhXn8ie3zzA2W8fIM3lXNMxgk75tiZYFoQs1us,366
 mat3ra/esse/models/properties_directory/structural/inchi_key.py,sha256=bxthmbu3SOeuloWXgFnIOdKtf4cokXVIP_y8Ya9Pe08,381
 mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
-mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=GmVlLnf8d-4wouDNIoNqMyCWjHlapDoAVd75Ny9rXm4,1789
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 mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
 mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
 mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
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 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py,sha256=MJfolJSgvQ4zPWZi36Y-9fUUkfSnVBKW0HCDhxsEfHM,441
 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py,sha256=GCngLkD-6_Xkn6WL0vqj5r14vJrnT-JE68TWMwCDAso,660
 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py,sha256=BqRWld9jbvPw2hUYMu83QbFoZNvfXt2o-_w_TBB_aeY,779
 mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py,sha256=JTRnk_xltFjOg-pS8-pS_h6WPL60FrY4t2HJyqJ2zaA,466
 mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py,sha256=m0aJfvZ2j_H2zzB-dt5jr0e9V-tT9t4DUAA6klL4jtE,685
-mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py,sha256=d6cCqJjOU5vun-Wat42YbZCp-xZ9vAGLg9jfVOhTFYU,349
-mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py,sha256=wjiLkPdmIAvFIq3X4pu3DqiyCjZuhQcvFZ1KGA-5qco,585
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+mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py,sha256=8Qdu54enkbZNT3HdisGiNMGNxpFaqIugEKNQoSoSU6k,2345
 mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py,sha256=njbXBHakrcBeA5sAN-rd5vKFln-9UmSFcP52o-UiEYs,425
 mat3ra/esse/models/properties_directory/structural/basis/atomic_labels.py,sha256=Iuug5ZGmvd0rGOedso9uJX-qRTR64XXeYiMjmMpLWIM,632
 mat3ra/esse/models/properties_directory/structural/basis/bonds.py,sha256=cToJoqVarNjMvpFfAYFUpQ0dYUFFeIToj6sDXk3pbkA,929
@@ -396,7 +441,7 @@ mat3ra/esse/models/properties_directory/structural/patterns/ring.py,sha256=vZ7ts
 mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
 mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py,sha256=MuMgO1Gq1285cvnjASCcFsHOD2ArcSjrV2OOWISF-M4,558
-mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=q4xQSEceNkGIe1RFUY2u3_lffn2v_X7ZcOaUW5v1KRk,1306
+mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=1fl3oDEDH4jnT_CtBAqY-HwUnJMi1OYUjrZhqfWqVaQ,1306
 mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
 mat3ra/esse/models/property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
@@ -533,8 +578,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
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 mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
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