@mat3ra/esse 2025.4.17-0 → 2025.4.26-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (143) hide show
  1. package/.pre-commit-config.yaml +3 -6
  2. package/dist/js/example/core/abstract/vector_boolean_3d.json +5 -0
  3. package/dist/js/example/material.json +11 -11
  4. package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +18 -21
  5. package/dist/js/example/properties_directory/structural/basis/atomic_elements.json +10 -0
  6. package/dist/js/example/properties_directory/structural/basis/atomic_label.json +4 -0
  7. package/dist/js/example/properties_directory/structural/basis/atomic_labels.json +10 -0
  8. package/dist/js/example/properties_directory/structural/lattice.json +11 -11
  9. package/dist/js/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/atoms.json +1 -1
  10. package/dist/js/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/db_entry.json +1 -1
  11. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_positions.json +1 -1
  12. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_species.json +1 -1
  13. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell.json +1 -1
  14. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell_parameters.json +1 -1
  15. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/control.json +1 -1
  16. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/electrons.json +1 -1
  17. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/hubbard.json +1 -1
  18. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/ions.json +1 -1
  19. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/k_points.json +1 -1
  20. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/system.json +1 -1
  21. package/dist/js/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x.json +1 -1
  22. package/dist/js/schema/core/abstract/coordinate_3d.json +11 -0
  23. package/dist/js/schema/core/abstract/kpoint.json +12 -0
  24. package/dist/js/schema/core/abstract/{3d_tensor.json → matrix_3x3.json} +2 -2
  25. package/dist/js/schema/core/abstract/{point.json → vector_3d.json} +2 -2
  26. package/dist/js/schema/core/abstract/{vector.json → vector_boolean_3d.json} +2 -12
  27. package/dist/js/schema/core/primitive/array_of_ids.json +7 -1
  28. package/dist/js/schema/core/primitive/object_with_id.json +16 -0
  29. package/dist/js/schema/core/primitive/object_with_id_and_value.json +20 -0
  30. package/dist/js/schema/core/reusable/atomic_scalars.json +6 -0
  31. package/dist/js/schema/core/reusable/atomic_string.json +21 -0
  32. package/dist/js/schema/core/reusable/atomic_vector.json +28 -0
  33. package/dist/js/schema/core/reusable/atomic_vectors.json +15 -24
  34. package/dist/js/schema/core/reusable/band_gap.json +4 -2
  35. package/dist/js/schema/material.json +113 -96
  36. package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +6 -3
  37. package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +1 -1
  38. package/dist/js/schema/properties_directory/structural/atomic_forces.json +15 -24
  39. package/dist/js/schema/properties_directory/structural/basis/atomic_constraint.json +34 -0
  40. package/dist/js/schema/properties_directory/structural/basis/atomic_constraints.json +30 -45
  41. package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json +53 -0
  42. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinate.json +18 -28
  43. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +26 -59
  44. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +7 -12
  45. package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json +27 -0
  46. package/dist/js/schema/properties_directory/structural/basis/atomic_label.json +27 -10
  47. package/dist/js/schema/properties_directory/structural/basis/atomic_labels.json +42 -0
  48. package/dist/js/schema/properties_directory/structural/basis/bonds.json +7 -1
  49. package/dist/js/schema/properties_directory/structural/basis/units_enum.json +10 -0
  50. package/dist/js/schema/properties_directory/structural/basis.json +63 -52
  51. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +15 -40
  52. package/dist/js/schema/properties_directory/structural/lattice/units/angle_enum.json +10 -0
  53. package/dist/js/schema/properties_directory/structural/lattice/units/length_enum.json +10 -0
  54. package/dist/js/schema/properties_directory/structural/lattice/vectors/units_enum.json +10 -0
  55. package/dist/js/schema/{core/abstract/3d_vector_basis.json → properties_directory/structural/lattice/vectors.json} +19 -5
  56. package/dist/js/schema/properties_directory/structural/lattice.json +50 -44
  57. package/dist/js/schema/properties_directory/structural/magnetic_moments.json +15 -24
  58. package/dist/js/schema/properties_directory/structural/molecular_pattern.json +21 -3
  59. package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +7 -1
  60. package/dist/js/schema/properties_directory/structural/patterns/ring.json +7 -1
  61. package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +7 -1
  62. package/dist/js/schemas.json +1 -1
  63. package/dist/js/types.d.ts +445 -322
  64. package/dist/js/types.js +1 -1
  65. package/example/core/abstract/vector_boolean_3d.json +5 -0
  66. package/example/properties_directory/structural/basis/atomic_coordinates.json +18 -21
  67. package/example/properties_directory/structural/basis/atomic_elements.json +10 -0
  68. package/example/properties_directory/structural/basis/atomic_label.json +4 -0
  69. package/example/properties_directory/structural/basis/atomic_labels.json +10 -0
  70. package/example/properties_directory/structural/lattice.json +12 -2
  71. package/package.json +3 -3
  72. package/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/atoms.json +1 -1
  73. package/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/db_entry.json +1 -1
  74. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_positions.json +1 -1
  75. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_species.json +1 -1
  76. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell.json +1 -1
  77. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell_parameters.json +1 -1
  78. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/control.json +1 -1
  79. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/electrons.json +1 -1
  80. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/hubbard.json +1 -1
  81. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/ions.json +1 -1
  82. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/k_points.json +1 -1
  83. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/system.json +1 -1
  84. package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x.json +1 -1
  85. package/schema/core/abstract/coordinate_3d.json +10 -0
  86. package/schema/core/abstract/{3d_tensor.json → matrix_3x3.json} +2 -2
  87. package/schema/core/abstract/{point.json → vector_3d.json} +2 -2
  88. package/schema/core/abstract/{vector.json → vector_boolean_3d.json} +2 -5
  89. package/schema/core/primitive/array_of_ids.json +2 -8
  90. package/schema/core/primitive/object_with_id.json +17 -0
  91. package/schema/core/primitive/object_with_id_and_value.json +22 -0
  92. package/schema/core/reusable/atomic_string.json +15 -0
  93. package/schema/core/reusable/atomic_vector.json +15 -0
  94. package/schema/core/reusable/atomic_vectors.json +1 -11
  95. package/schema/core/reusable/band_gap.json +2 -2
  96. package/schema/core/reusable/kpoint.json +11 -0
  97. package/schema/properties_directory/non-scalar/band_gaps.json +1 -1
  98. package/schema/properties_directory/non-scalar/stress_tensor.json +1 -1
  99. package/schema/properties_directory/structural/basis/atomic_constraint.json +17 -0
  100. package/schema/properties_directory/structural/basis/atomic_constraints.json +4 -11
  101. package/schema/properties_directory/structural/basis/atomic_constraints_property.json +17 -0
  102. package/schema/properties_directory/structural/basis/atomic_coordinate.json +8 -6
  103. package/schema/properties_directory/structural/basis/atomic_coordinates.json +6 -18
  104. package/schema/properties_directory/structural/basis/atomic_element.json +5 -20
  105. package/schema/properties_directory/structural/basis/atomic_elements.json +10 -0
  106. package/schema/properties_directory/structural/basis/atomic_label.json +20 -6
  107. package/schema/properties_directory/structural/basis/atomic_labels.json +10 -0
  108. package/schema/properties_directory/structural/basis/units_enum.json +10 -0
  109. package/schema/properties_directory/structural/basis.json +4 -19
  110. package/schema/properties_directory/structural/lattice/units/angle_enum.json +10 -0
  111. package/schema/properties_directory/structural/lattice/units/length_enum.json +10 -0
  112. package/schema/properties_directory/structural/lattice/units.json +18 -0
  113. package/schema/properties_directory/structural/lattice/vectors/units_enum.json +10 -0
  114. package/schema/properties_directory/structural/lattice/vectors.json +33 -0
  115. package/schema/properties_directory/structural/lattice.json +41 -10
  116. package/dist/js/example/core/abstract/3d_vector_basis.json +0 -17
  117. package/dist/js/example/core/primitive/3d_lattice.json +0 -8
  118. package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +0 -13
  119. package/dist/js/schema/core/primitive/3d_lattice.json +0 -40
  120. package/dist/js/schema/core/reusable/atomic_strings.json +0 -19
  121. package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +0 -87
  122. package/example/core/abstract/3d_vector_basis.json +0 -17
  123. package/example/core/primitive/3d_lattice.json +0 -8
  124. package/example/properties_directory/structural/lattice/lattice_bravais.json +0 -13
  125. package/schema/core/abstract/3d_vector_basis.json +0 -25
  126. package/schema/core/primitive/3d_lattice.json +0 -40
  127. package/schema/core/reusable/atomic_strings.json +0 -17
  128. package/schema/properties_directory/structural/lattice/lattice_bravais.json +0 -36
  129. package/schema/properties_directory/structural/lattice/lattice_vectors.json +0 -21
  130. /package/dist/js/example/{3pse → apse}/db/nist_jarvis/2024.3.13/db_entry.json +0 -0
  131. /package/dist/js/example/{3pse → apse}/file/applications/espresso/7.2/pw.x.json +0 -0
  132. /package/dist/js/example/core/abstract/{point.json → coordinate_3d.json} +0 -0
  133. /package/dist/js/example/core/abstract/{3d_tensor.json → matrix_3x3.json} +0 -0
  134. /package/dist/js/example/core/abstract/{vector.json → vector_3d.json} +0 -0
  135. /package/dist/js/example/properties_directory/structural/basis/{atomic_constraints.json → atomic_constraints_property.json} +0 -0
  136. /package/dist/js/example/properties_directory/structural/lattice/{lattice_vectors.json → vectors.json} +0 -0
  137. /package/example/{3pse → apse}/db/nist_jarvis/2024.3.13/db_entry.json +0 -0
  138. /package/example/{3pse → apse}/file/applications/espresso/7.2/pw.x.json +0 -0
  139. /package/example/core/abstract/{point.json → coordinate_3d.json} +0 -0
  140. /package/example/core/abstract/{3d_tensor.json → matrix_3x3.json} +0 -0
  141. /package/example/core/abstract/{vector.json → vector_3d.json} +0 -0
  142. /package/example/properties_directory/structural/basis/{atomic_constraints.json → atomic_constraints_property.json} +0 -0
  143. /package/example/properties_directory/structural/lattice/{lattice_vectors.json → vectors.json} +0 -0

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