mat3ra-esse 2025.4.22.post0__py3-none-any.whl → 2025.5.16.post0__py3-none-any.whl

mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name74(Enum):
+class Name82(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema6(BaseModel):
-    name: Optional[Name74] = None
+class ScalarSchema7(BaseModel):
+    name: Optional[Name82] = None
     value: float
 
 
-class Name75(Enum):
+class Name83(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema7(BaseModel):
-    name: Optional[Name75] = None
+class ScalarSchema8(BaseModel):
+    name: Optional[Name83] = None
     value: float
 
 
-class Name76(Enum):
+class Name84(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema8(BaseModel):
-    name: Optional[Name76] = None
+class ScalarSchema9(BaseModel):
+    name: Optional[Name84] = None
     value: float
 
 
-class Name77(Enum):
+class Name85(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema9(BaseModel):
-    name: Optional[Name77] = None
+class ScalarSchema10(BaseModel):
+    name: Optional[Name85] = None
     value: float
 
 
-class Name78(Enum):
+class Name86(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema10(BaseModel):
-    name: Optional[Name78] = None
+class ScalarSchema11(BaseModel):
+    name: Optional[Name86] = None
     value: float
 
 
-class Name79(Enum):
+class Name87(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema11(BaseModel):
-    name: Optional[Name79] = None
+class ScalarSchema12(BaseModel):
+    name: Optional[Name87] = None
     value: float
 
 
-class Name80(Enum):
+class Name88(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema12(BaseModel):
-    name: Optional[Name80] = None
+class ScalarSchema13(BaseModel):
+    name: Optional[Name88] = None
     value: float
 
 
-class Name81(Enum):
+class Name89(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema13(BaseModel):
-    name: Optional[Name81] = None
+class ScalarSchema14(BaseModel):
+    name: Optional[Name89] = None
     value: float
 
 
-class Name82(Enum):
+class Name90(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema14(BaseModel):
-    name: Optional[Name82] = None
+class ScalarSchema15(BaseModel):
+    name: Optional[Name90] = None
     value: float
 
 
-class Name83(Enum):
+class Name91(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema15(BaseModel):
-    name: Optional[Name83] = None
+class ScalarSchema16(BaseModel):
+    name: Optional[Name91] = None
     value: float
 
 
-class Name84(Enum):
+class Name92(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema16(BaseModel):
-    name: Optional[Name84] = None
+class ScalarSchema17(BaseModel):
+    name: Optional[Name92] = None
     value: float
 
 
-class Name85(Enum):
+class Name93(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema17(BaseModel):
-    name: Optional[Name85] = None
+class ScalarSchema18(BaseModel):
+    name: Optional[Name93] = None
     value: float
 
 
-class Name86(Enum):
+class Name94(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema6] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema7] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema7] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema8] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema8] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema9] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema9] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema10] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema10] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema11] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema11] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema12] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema13] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema14] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema14] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema15] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema15] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema16] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema16] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema17] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema18] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name86] = None
+    name: Optional[Name94] = None
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py

@@ -38,7 +38,7 @@ class Label17(Enum):
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units58(Enum):
+class Units61(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
@@ -50,7 +50,7 @@ class AxisSchema20(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units58] = None
+    units: Optional[Units61] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/scalar/electron_affinity.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units16(Enum):
+class Units19(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units16]
+    units: Union[Units, Units19]
     value: float

mat3ra/esse/models/properties_directory/scalar/fermi_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units23(Enum):
+class Units26(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units23]
+    units: Union[Units, Units26]
     value: float

mat3ra/esse/models/properties_directory/scalar/formation_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units25(Enum):
+class Units28(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units25]
+    units: Union[Units, Units28]
     value: float

mat3ra/esse/models/properties_directory/scalar/ionization_potential.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units33(Enum):
+class Units36(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units33]
+    units: Union[Units, Units36]
     value: float

mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units45(Enum):
+class Units48(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units45]
+    units: Union[Units, Units48]
     value: float

mat3ra/esse/models/properties_directory/scalar/surface_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units49(Enum):
+class Units52(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units49]
+    units: Union[Units, Units52]
     value: float

mat3ra/esse/models/properties_directory/scalar/total_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units52(Enum):
+class Units55(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units52]
+    units: Union[Units, Units55]
     value: float

mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units56(Enum):
+class Units59(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units56]
+    units: Union[Units, Units59]
     value: float

mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units61(Enum):
+class Units64(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units61]
+    units: Union[Units, Units64]
     value: float

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name54(Enum):
+class Name62(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name54] = None
+    name: Optional[Name62] = 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 Name55(Enum):
+class Name63(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name55] = None
+    name: Optional[Name63] = 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 Units30(Enum):
+class Units33(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units30] = None
+    units: Optional[Units33] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.4.22.post0.dist-info → mat3ra_esse-2025.5.16.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.4.22.post0
+Version: 2025.5.16.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.4.22.post0.dist-info → mat3ra_esse-2025.5.16.post0.dist-info}/RECORD

@@ -2,11 +2,11 @@ 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=oiWWmz4dPg3sQp7_L1uaKkToeFVkKHTr-ujhFKM9UBY,46295
+mat3ra/esse/data/examples.py,sha256=r9blOLqlaKWZQjPET2AQsF8iR3Dlogz_GvtLfEl1cn0,48815
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=cEzd9e8hfondSw3_by9-bQ6sj6IWL9iD-A2jtHp_NjE,1586982
+mat3ra/esse/data/schemas.py,sha256=OZrsAkknw-AJ0nHKCQHu7H5MGZKxdDqn39C6HhDE2lA,1608184
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/element.py,sha256=F-qqWZMB6XUB6xvsgdUdM-USLd8G96QaZwS5kwP8NAI,1331
+mat3ra/esse/models/element.py,sha256=Huew2YZoEc9VNXfamRami9hB-9ZJ8M0YDVV8l1vxjsY,1331
 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
@@ -24,6 +24,8 @@ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py,sha256=e8
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py,sha256=CH5m46RhLybNzUCwZDKMPxO8S7flgigMeHOjYgt7xNI,15280
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py,sha256=N2fxAVS3Bt-bwIpslNqyrQb2f3mCXY_S6Uc4heCz19E,1602
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py,sha256=k1G0aNawyd6Y1gPWeH4tFZxpd5wNXwpQiwMQMHUEI5k,34350
+mat3ra/esse/models/apse/materials/builders/slab/pymatgen/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py,sha256=vDb3Blhx1f0U-E6p325SaZS6c8FeGzsUdub_DQjPY0o,728
 mat3ra/esse/models/core/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/abstract/2d_data.py,sha256=QiWkaGXriph7QwLWF3LuRddSal7fLEakNMh2DkuCNCc,426
 mat3ra/esse/models/core/abstract/2d_plot.py,sha256=q2qJuDQ10UtiJvZcGzWWv9T9qHJ8HwP-kING3w6cUWM,812
@@ -36,6 +38,7 @@ mat3ra/esse/models/core/abstract/_3d_grid.py,sha256=qJ6z7YI504zEWp81dOoYdBVBZDPF
 mat3ra/esse/models/core/abstract/_3d_tensor.py,sha256=LS2yGo4DWMPp4As2jC3oeVO4RsueFAryaHTTL_lDWuI,563
 mat3ra/esse/models/core/abstract/_3d_vector_basis.py,sha256=ub2Gt2HJEQKIlmRv6XiK0-hQJ0lpo3RtT6yn_1vF1N8,564
 mat3ra/esse/models/core/abstract/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/core/abstract/coordinate_2d.py,sha256=VY2G33pQx_QYF-njFFk3Yhg_emT0datwlcqg9KppCYk,349
 mat3ra/esse/models/core/abstract/coordinate_3d.py,sha256=9FF3YH5uQQCKH2ta4hklogqj9Zw8qWK7sR5fJPjABhg,349
 mat3ra/esse/models/core/abstract/kpoint.py,sha256=qs_3FgLXwkaCW3XyCATTcGoeB2DWAQzVMnhPt04Nvhw,404
 mat3ra/esse/models/core/abstract/matrix_3x3.py,sha256=7Ob8lg7Uq33R0dVO7XYgp4AvDyffg8UeeCW8qXzdqOQ,526
@@ -91,7 +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=AjT_TddSu8bdBbxwHFSnH0GEk7jlSkTineg7F5lKjow,512
+mat3ra/esse/models/core/reusable/energy.py,sha256=Zs5Qxv64yae9Xkhh4YTlpfK8MeuVZefsOMVjvGmeNVM,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
@@ -119,9 +122,26 @@ 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=TnzsiW4W59EnRzteT_ZP6oFVfY33aP7kqYXCVPXl7y4,9940
+mat3ra/esse/models/material/__init__.py,sha256=7CnepGoWJH7ENKsgm6y0Hplxajbpv2QravDZOEBXYvk,9940
 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/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
+mat3ra/esse/models/material/reusable/supercell_matrix_3d.py,sha256=tqKLcZyV3zaSq2I4dZR6mVB-EMoykMvOh-lBaKh_cZc,784
+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/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
 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
@@ -301,7 +321,7 @@ 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=1DKwut5eBp5SMx8A1Dsulo5CQRPnj2hVMxZuXysHwzg,3012
+mat3ra/esse/models/properties_directory/derived_properties.py,sha256=GTCvUFZ5gB1Uu3jJiTrEH-gORT3FuT4letDIHh4rB40,3010
 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
@@ -312,31 +332,31 @@ 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=e__ZoFQC8M0j2rt21VicJ70T7zHNnc8zXZVECvfHraA,2010
+mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=GxGvIvKXi-pevLs9oUWWZjMI3hQQCcnfZDWE5CwqS3A,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
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=ovZcUTMB0xPexUkUcQaCKdqul3Q5xt17ycDrD_V9zVA,1382
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=A97N3GHYcmhEoo5NjTIAGQW4WX4H-Ny3wYz2-Ww8o38,1403
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=NW5BXeR0o7Co-eVCoMAlt9xVtPaaaUD88jL0k1JeL_k,1382
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=LcVLzyPOezgMf_q4iyEPMuPrncXqYA6skQiMntfcgF8,1403
 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
-mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=WEOzbWPpjM00Tspm6RRQQyXUTQAUp3KEN_Lh8gsy8uw,4430
-mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=rUJVulW02mWkf0Tvs8OnliqbVIdh9zgEi16uijdhNqA,1562
+mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=oVXzpB-uZlsCw6BKowcdz4KV9focMEJkNJwxVe2NTDU,4432
+mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=5NgUTOnQag75Y2TprLH8KVaM3h4sW9ZY7ycRblHY0CU,1562
 mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=Nntdgy3jgoZENYpQfaMXrC25YpvX2jYuoNALsnNwr38,612
-mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=rf6_M6ErJ00Z9yburMGXlDPKisFLSQH9GswSVlI4VY4,592
-mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=hZVwFwkXAPwGuhcvh9BSUC3JKVWqvplYJBLrSJrPggc,608
-mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=GL4C_NoEf6pZY9nW7fQ-4r5AzWko83-4AntEybIT23I,624
+mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=jGHVe-rZY0bPJ1_lcZcZ4RVGlweUxh03n75N_eGGWwo,612
+mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=zq9cRpy8x5TGnDNmfZFuIx29j8qxPBR6kkyDWFn7wfM,592
+mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=GKpU_PD7KFfW_w4Kwk-lM5SaygNR2pSdg9h6d8k-6ak,608
+mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=9Uf5RimZZSsLJU6iP3vFNzJiTZRqu_P3MDb16Lj-Av4,624
 mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
-mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=an1pNN3b8mJj-3w8cCeJhWtrKcw2gsX8J_8XusxiHVs,635
-mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=FsYSZOarR1xvu6ASO3pH07FL7wwO0QogzuqAt1qKVHI,600
-mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=1gStQBykL6ZNBHUlioTC4diG9tyAwYgmSjsGYlgG1LM,592
+mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=qyAdk4ukgKzEu7Brgo82kyGrBU4z-1-EZeYxvaed1LI,635
+mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=L3GyBbKRyBJPAKtzWmHzwPv4qdcKX35tM2bi8AwulZE,600
+mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=V9_HcGO8WUS-whtPTFUWR6R0Z0yG-S3dUavE9hOnllA,592
 mat3ra/esse/models/properties_directory/scalar/total_force.py,sha256=l8X_eaNZNgm5rT_vEsNm5uaxBhAs3zGAcY-3MQHKLss,581
-mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=Ltl2_zwsmqwxd1_j9A0fX0qBXOQbl-oWIia1GES6iBQ,619
-mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=SRu6x3QMMMQu0xpch5MxyCC0czK_OqVdw8P_qZ9t1Vw,611
+mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=1m2X4i5UdE3rYJ-QK0FQD5iClW9d-Lut7cSKLbbUqDE,619
+mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=Xire0iYsPAR-dOzyfOieBvkfeumVDlnfjCVtcN5-gus,611
 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
@@ -344,7 +364,7 @@ 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=rTEzU6_eqITIAJspWUyR_pq0v39Ht11GvL5Wss2V4cQ,1789
+mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=GmVlLnf8d-4wouDNIoNqMyCWjHlapDoAVd75Ny9rXm4,1789
 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
@@ -376,7 +396,7 @@ 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=F5esNlqQXQWCC2AGXRXCh9HmbOGSOPgqHfn6RO6hboo,1306
+mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=q4xQSEceNkGIe1RFUY2u3_lffn2v_X7ZcOaUW5v1KRk,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
@@ -513,8 +533,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
 mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
 mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
 mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
-mat3ra_esse-2025.4.22.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.4.22.post0.dist-info/METADATA,sha256=MDghORhF9HxTCKBZjIIpJl0wa9AxDpRW8NeZtJlFqN0,9000
-mat3ra_esse-2025.4.22.post0.dist-info/WHEEL,sha256=pxyMxgL8-pra_rKaQ4drOZAegBVuX-G_4nRHjjgWbmo,91
-mat3ra_esse-2025.4.22.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
-mat3ra_esse-2025.4.22.post0.dist-info/RECORD,,
+mat3ra_esse-2025.5.16.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
+mat3ra_esse-2025.5.16.post0.dist-info/METADATA,sha256=04lS7Ed5xaQgwfyPsfFG_rJuU6xGMvWim4avVPx4rzw,9000
+mat3ra_esse-2025.5.16.post0.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
+mat3ra_esse-2025.5.16.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
+mat3ra_esse-2025.5.16.post0.dist-info/RECORD,,

{mat3ra_esse-2025.4.22.post0.dist-info → mat3ra_esse-2025.5.16.post0.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (79.0.0)
+Generator: setuptools (80.7.1)
 Root-Is-Purelib: true
 Tag: py3-none-any