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

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