mat3ra-esse 2025.4.15.post0__py3-none-any.whl → 2025.4.22.post0__py3-none-any.whl

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  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/schemas.py +1 -1
  3. mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py +3 -0
  4. mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py +41 -0
  5. mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py +55 -0
  6. mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py +3 -0
  7. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py +3 -0
  8. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py +51 -0
  9. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py +34 -0
  10. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell.py +111 -0
  11. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell_parameters.py +36 -0
  12. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/control.py +169 -0
  13. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/electrons.py +139 -0
  14. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py +194 -0
  15. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py +422 -0
  16. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py +73 -0
  17. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py +841 -0
  18. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +1990 -0
  19. mat3ra/esse/models/core/abstract/coordinate_3d.py +13 -0
  20. mat3ra/esse/models/core/abstract/kpoint.py +16 -0
  21. mat3ra/esse/models/core/abstract/matrix_3x3.py +17 -0
  22. mat3ra/esse/models/core/abstract/vector_3d.py +13 -0
  23. mat3ra/esse/models/core/abstract/vector_boolean_3d.py +13 -0
  24. mat3ra/esse/models/core/primitive/array_of_ids.py +5 -5
  25. mat3ra/esse/models/core/primitive/object_with_id.py +14 -0
  26. mat3ra/esse/models/core/primitive/object_with_id_and_value.py +20 -0
  27. mat3ra/esse/models/core/reusable/atomic_scalars.py +4 -4
  28. mat3ra/esse/models/core/reusable/atomic_string.py +18 -0
  29. mat3ra/esse/models/core/reusable/atomic_vector.py +20 -0
  30. mat3ra/esse/models/core/reusable/atomic_vectors.py +9 -9
  31. mat3ra/esse/models/core/reusable/band_gap.py +8 -2
  32. mat3ra/esse/models/core/reusable/energy.py +2 -2
  33. mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py +3 -0
  34. mat3ra/esse/models/element.py +6 -6
  35. mat3ra/esse/models/material/__init__.py +70 -56
  36. mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py +129 -0
  37. mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py +111 -0
  38. mat3ra/esse/models/properties_directory/derived_properties.py +10 -10
  39. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +2 -2
  40. mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +12 -3
  41. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -2
  42. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  43. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  44. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  45. mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +1 -1
  46. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
  47. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  48. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  49. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  50. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  51. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  52. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  53. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  54. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  55. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  56. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  57. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +8 -8
  58. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +38 -16
  59. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py +20 -0
  60. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +11 -14
  61. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +33 -0
  62. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +10 -4
  63. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +16 -27
  64. mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +6 -7
  65. mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py +27 -0
  66. mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py +11 -5
  67. mat3ra/esse/models/properties_directory/structural/basis/atomic_labels.py +27 -0
  68. mat3ra/esse/models/properties_directory/structural/basis/bonds.py +3 -3
  69. mat3ra/esse/models/properties_directory/structural/basis/units_enum.py +12 -0
  70. mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +16 -24
  71. mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +12 -21
  72. mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +3 -0
  73. mat3ra/esse/models/properties_directory/structural/lattice/units/angle_enum.py +12 -0
  74. mat3ra/esse/models/properties_directory/structural/lattice/units/length_enum.py +12 -0
  75. mat3ra/esse/models/properties_directory/structural/lattice/vectors/__init__.py +26 -0
  76. mat3ra/esse/models/properties_directory/structural/lattice/vectors/units_enum.py +12 -0
  77. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +8 -8
  78. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +9 -9
  79. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +3 -3
  80. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +3 -3
  81. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +3 -3
  82. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  83. {mat3ra_esse-2025.4.15.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/METADATA +1 -1
  84. {mat3ra_esse-2025.4.15.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/RECORD +87 -49
  85. {mat3ra_esse-2025.4.15.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/WHEEL +1 -1
  86. {mat3ra_esse-2025.4.15.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/licenses/LICENSE.md +0 -0
  87. {mat3ra_esse-2025.4.15.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/top_level.txt +0 -0
@@ -5,7 +5,7 @@
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  from __future__ import annotations
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  from enum import Enum
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- from typing import List, Optional, Union
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+ from typing import List, Optional
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  from pydantic import BaseModel, Field
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@@ -14,9 +14,12 @@ class Name(Enum):
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  magnetic_moments = "magnetic_moments"
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- class AtomicVectorsSchemaItem(BaseModel):
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- value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
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- id: Optional[int] = None
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+ class AtomicVectorSchema(BaseModel):
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+ value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
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+ """
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+ value of this entry
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+ """
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+ id: int
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  """
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  integer id of this entry
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  """
@@ -28,8 +31,5 @@ class Units(Enum):
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  class MagneticMoments(BaseModel):
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  name: Optional[Name] = None
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- values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
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- """
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- array of objects containing integer id each
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- """
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+ values: Optional[List[AtomicVectorSchema]] = Field(None, title="atomic vectors schema")
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  units: Optional[Units] = None
@@ -14,12 +14,12 @@ class Name(Enum):
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  functional_group = "functional_group"
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- class AtomicId(BaseModel):
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+ class ObjectWithId(BaseModel):
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  isConnector: Optional[bool] = None
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  """
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  whether atom connects to atoms outside of functional group.
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  """
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- id: Optional[int] = None
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+ id: int
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  """
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  integer id of this entry
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  """
@@ -27,7 +27,7 @@ class AtomicId(BaseModel):
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  class FunctionalGroupPatternSchema(BaseModel):
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  name: Optional[Name] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
@@ -37,26 +37,26 @@ class FunctionalGroupPatternSchema(BaseModel):
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  """
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- class Name55(Enum):
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+ class Name54(Enum):
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  ring = "ring"
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  class RingPatternSchema(BaseModel):
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- name: Optional[Name55] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ name: Optional[Name54] = None
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
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  isAromatic: Optional[bool] = None
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- class Name56(Enum):
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+ class Name55(Enum):
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  special_bond = "special_bond"
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  class SpecialBondPatternSchema(BaseModel):
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- name: Optional[Name56] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ name: Optional[Name55] = None
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
@@ -14,12 +14,12 @@ class Name(Enum):
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  functional_group = "functional_group"
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- class AtomicId(BaseModel):
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+ class ObjectWithId(BaseModel):
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  isConnector: Optional[bool] = None
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  """
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  whether atom connects to atoms outside of functional group.
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  """
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- id: Optional[int] = None
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+ id: int
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  """
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  integer id of this entry
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  """
@@ -27,7 +27,7 @@ class AtomicId(BaseModel):
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  class FunctionalGroupPatternSchema(BaseModel):
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  name: Optional[Name] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
@@ -14,12 +14,12 @@ class Name(Enum):
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  ring = "ring"
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- class AtomicId(BaseModel):
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+ class ObjectWithId(BaseModel):
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  isConnector: Optional[bool] = None
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  """
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  whether atom connects to atoms outside of functional group.
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  """
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- id: Optional[int] = None
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+ id: int
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  """
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  integer id of this entry
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  """
@@ -27,7 +27,7 @@ class AtomicId(BaseModel):
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  class RingPatternSchema(BaseModel):
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  name: Optional[Name] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
@@ -14,12 +14,12 @@ class Name(Enum):
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  special_bond = "special_bond"
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- class AtomicId(BaseModel):
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+ class ObjectWithId(BaseModel):
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  isConnector: Optional[bool] = None
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  """
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  whether atom connects to atoms outside of functional group.
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  """
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- id: Optional[int] = None
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+ id: int
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  """
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  integer id of this entry
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  """
@@ -27,7 +27,7 @@ class AtomicId(BaseModel):
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  class SpecialBondPatternSchema(BaseModel):
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  name: Optional[Name] = None
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- atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
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+ atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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  """
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  array of objects containing integer id each
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  """
@@ -18,14 +18,14 @@ class Units(Enum):
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  eV = "eV"
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- class Units32(Enum):
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+ class Units30(Enum):
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  eV = "eV"
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  Ry = "Ry"
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  hartree = "hartree"
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  class Electronic(BaseModel):
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- units: Optional[Units32] = None
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+ units: Optional[Units30] = None
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  """
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  units for force tolerance
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  """
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mat3ra-esse
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- Version: 2025.4.15.post0
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+ Version: 2025.4.22.post0
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  Summary: Excellent Source of Schemas and Examples.
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  Author-email: "Exabyte Inc." <info@mat3ra.com>
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  License: # LICENSE
@@ -2,12 +2,28 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
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  mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
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  mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- mat3ra/esse/data/examples.py,sha256=cjPn5WBCnPu1bJl1UYwa32_9S5RAOeHXXWz2sipszb8,46320
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+ mat3ra/esse/data/examples.py,sha256=oiWWmz4dPg3sQp7_L1uaKkToeFVkKHTr-ujhFKM9UBY,46295
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  mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
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- mat3ra/esse/data/schemas.py,sha256=TELqsHYFsurc2W0wOjYhZOGe3f9pZJAqimDqK-TAc68,1572822
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+ mat3ra/esse/data/schemas.py,sha256=cEzd9e8hfondSw3_by9-bQ6sj6IWL9iD-A2jtHp_NjE,1586982
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  mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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- mat3ra/esse/models/element.py,sha256=y5PJLUMqaRSIAxkqLK42kQNudVsGKV20qTPqO0JaVx8,1331
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+ mat3ra/esse/models/element.py,sha256=F-qqWZMB6XUB6xvsgdUdM-USLd8G96QaZwS5kwP8NAI,1331
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  mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
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+ mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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+ mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
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+ mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=k5g-qfBm6wQDseJlnBjhd-zhxGXj851ttxbdCRQfBhE,74719
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell.py,sha256=Yl1_JdB611VnGKGsBkt_hgywZnUJCHHZGkSszVnHTIc,3342
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell_parameters.py,sha256=0l3C13vTWj2AMLXLezOYEsd4nuc7z0C5ilFr24IsVRg,1241
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/control.py,sha256=sw_Y6W3y7ftsgzkoxr_o-pofGUli1e1XXbG4wRMpnCM,8786
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/electrons.py,sha256=6FOIkBiUw0BvD6TV7HTiejTbIamEsbLN6uMXZIynrFE,4849
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py,sha256=e8stZcGVwnw7SO2ZNW5w09RAgHjwZxUAqBdGHk8achs,4541
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py,sha256=CH5m46RhLybNzUCwZDKMPxO8S7flgigMeHOjYgt7xNI,15280
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py,sha256=N2fxAVS3Bt-bwIpslNqyrQb2f3mCXY_S6Uc4heCz19E,1602
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+ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py,sha256=k1G0aNawyd6Y1gPWeH4tFZxpd5wNXwpQiwMQMHUEI5k,34350
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  mat3ra/esse/models/core/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/core/abstract/2d_data.py,sha256=QiWkaGXriph7QwLWF3LuRddSal7fLEakNMh2DkuCNCc,426
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  mat3ra/esse/models/core/abstract/2d_plot.py,sha256=q2qJuDQ10UtiJvZcGzWWv9T9qHJ8HwP-kING3w6cUWM,812
@@ -20,8 +36,13 @@ mat3ra/esse/models/core/abstract/_3d_grid.py,sha256=qJ6z7YI504zEWp81dOoYdBVBZDPF
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  mat3ra/esse/models/core/abstract/_3d_tensor.py,sha256=LS2yGo4DWMPp4As2jC3oeVO4RsueFAryaHTTL_lDWuI,563
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  mat3ra/esse/models/core/abstract/_3d_vector_basis.py,sha256=ub2Gt2HJEQKIlmRv6XiK0-hQJ0lpo3RtT6yn_1vF1N8,564
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  mat3ra/esse/models/core/abstract/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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+ mat3ra/esse/models/core/abstract/coordinate_3d.py,sha256=9FF3YH5uQQCKH2ta4hklogqj9Zw8qWK7sR5fJPjABhg,349
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+ mat3ra/esse/models/core/abstract/kpoint.py,sha256=qs_3FgLXwkaCW3XyCATTcGoeB2DWAQzVMnhPt04Nvhw,404
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+ mat3ra/esse/models/core/abstract/vector_3d.py,sha256=gty27LKhdm35AR6PjWvO8Ccq5p4eqe25At-h7-OAteI,337
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+ mat3ra/esse/models/core/abstract/vector_boolean_3d.py,sha256=GbByG75y034HscvSsE9tIo178Mri-ZeNFOMfZbXKjZ0,313
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+ mat3ra/esse/models/core/primitive/array_of_ids.py,sha256=JMTCZGq743-t61SNqFqPNX26yZNZ5I9APKoZ23_1z6w,484
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+ mat3ra/esse/models/core/primitive/object_with_id.py,sha256=pKT_und1i4EyzP3zMAiY17yl6adbxfUVNxFnHdVNJec,264
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+ mat3ra/esse/models/core/primitive/object_with_id_and_value.py,sha256=tjeZdCdKpWFs5puvgYSNe3RRYjpmmYLKb2YqoXFj5II,367
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+ mat3ra/esse/models/core/reusable/atomic_scalars.py,sha256=mqHoU1M4JPAFbJzEisr9hTso1i2EtGyzXdY1Zjp7xDo,649
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+ mat3ra/esse/models/core/reusable/atomic_string.py,sha256=HGERo3jqAURe_kWKQS4_fk8FqqEDXWAWMfKid_k_tK0,323
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- mat3ra/esse/models/core/reusable/atomic_vectors.py,sha256=ndjc960C2HN4BF-8d8lkxwMLYtn0ONQT1bSvEHSQacg,659
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- mat3ra/esse/models/core/reusable/band_gap.py,sha256=T71JZ-2_etTZSBmluEWIge1nGpJDsV1UV37gf8nL2E4,1016
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+ mat3ra/esse/models/core/reusable/atomic_vector.py,sha256=_XJEynxYb3CobXK3FX7tacIYBbVM2wdD6PsMPcBhd9M,430
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+ mat3ra/esse/models/core/reusable/atomic_vectors.py,sha256=AbeH2EwEG07Pzah_ZTdo9k0HPtZW9wfB-ztybUG1zg4,587
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+ mat3ra/esse/models/core/reusable/energy.py,sha256=AjT_TddSu8bdBbxwHFSnH0GEk7jlSkTineg7F5lKjow,512
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+ mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py,sha256=A62Az-FUlQtAtprjSTr4WDHA1Xgan5YN8H9u_8yLEq4,78
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@@ -93,7 +119,7 @@ mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7
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- mat3ra/esse/models/material/__init__.py,sha256=Mx-2jhttFrIQ30HDOQ8C8oZGJD6oTtHuhEg9JtCBGxo,9486
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+ mat3ra/esse/models/material/__init__.py,sha256=TnzsiW4W59EnRzteT_ZP6oFVfY33aP7kqYXCVPXl7y4,9940
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@@ -213,8 +239,10 @@ mat3ra/esse/models/methods_directory/physical/psp/file.py,sha256=K1-bsq8dbxoGtm3
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+ mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py,sha256=8gFp613RK_b8Od1hIkbX1IPp13ZXwQ1T0QaujsGQ0kQ,3207
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+ mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py,sha256=ukQezAfWOc5x7zLz6brudvHbwjkITIJVSFjqsmCPVwU,2820
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- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=4MMwC7xA5EJbnH_hQExJof2wijvwVEFc0TPNFbGJL_g,1589
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- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=TaFThbYthMrs3fgy_L5J2ouI8tCNUTNNd2-l8GMNADc,1588
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+ mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py,sha256=cRq7ah4dXRAcp2wMFGjSGj8FaP3YSvXqX9vSDRmpz7M,1594
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+ mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=7ypgPAH8RgGlntishJctQeAFDsjBUbSoZ0GfRwue85I,1817
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+ mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=W7-ZbbqDqEC42glSrpzvR__UvKeEA7rWEM5kDrp97BY,1588
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- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=_g5hFbEzfyQ9Wq6De8_ZX3Em-6pniChFlsxWqTfL4gk,2010
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+ mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=e__ZoFQC8M0j2rt21VicJ70T7zHNnc8zXZVECvfHraA,2010
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- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=aQkzpeE8yWZNRariWffZPnRUlAag8wy45X3r7pI2uCQ,1403
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+ mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=ovZcUTMB0xPexUkUcQaCKdqul3Q5xt17ycDrD_V9zVA,1382
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+ mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=A97N3GHYcmhEoo5NjTIAGQW4WX4H-Ny3wYz2-Ww8o38,1403
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- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=up03w5ss5K7bTgTA8qf9T2Hory2xJCGOOB9vQh2wsNw,4430
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- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=G6fSYU1fY_--cfzXtCHQcKb5jucSAHyi84icFEsWb-o,1562
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+ 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=rUJVulW02mWkf0Tvs8OnliqbVIdh9zgEi16uijdhNqA,1562
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- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=TN72ei7nWijFNemiHcQ-5IC2h8pKqFuE49jPnvrjSo0,624
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+ mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=Nntdgy3jgoZENYpQfaMXrC25YpvX2jYuoNALsnNwr38,612
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+ mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=rf6_M6ErJ00Z9yburMGXlDPKisFLSQH9GswSVlI4VY4,592
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+ mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=hZVwFwkXAPwGuhcvh9BSUC3JKVWqvplYJBLrSJrPggc,608
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+ mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=GL4C_NoEf6pZY9nW7fQ-4r5AzWko83-4AntEybIT23I,624
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+ mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
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- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=GbxscbZIO10ZL9a9MHPplpXquehszYTbb4_Aoum6YqM,1306
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+ mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=F5esNlqQXQWCC2AGXRXCh9HmbOGSOPgqHfn6RO6hboo,1306
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@@ -475,8 +513,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
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- mat3ra_esse-2025.4.15.post0.dist-info/RECORD,,
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@@ -1,5 +1,5 @@
1
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  Wheel-Version: 1.0
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- Generator: setuptools (78.1.0)
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+ Generator: setuptools (79.0.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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5