@mat3ra/esse 2025.8.20-0 → 2025.10.8-0

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 (159) hide show
  1. package/dist/js/example/element.json +2 -1
  2. package/dist/js/example/properties_directory/elemental/ionization_potential.json +2 -1
  3. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +1 -0
  4. package/dist/js/example/properties_directory/workflow/convergence/ionic.json +1 -0
  5. package/dist/js/example/property/{base.json → holder.json} +10 -8
  6. package/dist/js/example/workflow/unit/io/object_storage.json +2 -1
  7. package/dist/js/schema/core/abstract/2d_data.json +15 -5
  8. package/dist/js/schema/core/abstract/2d_plot.json +15 -10
  9. package/dist/js/schema/core/primitive/1d_data_series.json +1 -4
  10. package/dist/js/schema/core/{reusable/axis_enum.json → primitive/axis_3d_names_enum.json} +1 -1
  11. package/dist/js/schema/core/reference/exabyte.json +4 -4
  12. package/dist/js/schema/core/reusable/{coordinate_conditions.json → coordinate_conditions/index.json} +1 -1
  13. package/dist/js/schema/core/reusable/energy.json +1 -1
  14. package/dist/js/schema/core/{abstract → reusable}/kpoint.json +1 -1
  15. package/dist/js/schema/definitions/{materials.json → material.json} +1 -1
  16. package/dist/js/schema/element.json +5 -2
  17. package/dist/js/schema/job.json +168 -187
  18. package/dist/js/schema/methods_directory/physical/psp/file.json +3 -1
  19. package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +3 -1
  20. package/dist/js/schema/methods_directory/physical/psp.json +3 -1
  21. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +1 -0
  22. package/dist/js/schema/properties_directory/elemental/electronegativity.json +1 -0
  23. package/dist/js/schema/properties_directory/elemental/ionization_potential.json +3 -2
  24. package/dist/js/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0
  25. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +17 -11
  26. package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +3 -2
  27. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +18 -11
  28. package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json +17 -11
  29. package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +18 -8
  30. package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json +3 -2
  31. package/dist/js/schema/properties_directory/non_scalar/file_content.json +2 -1
  32. package/dist/js/schema/properties_directory/non_scalar/final_structure.json +25 -0
  33. package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json +4 -2
  34. package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json +5 -4
  35. package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json +4 -3
  36. package/dist/js/schema/properties_directory/non_scalar/is_relaxed.json +25 -0
  37. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +17 -11
  38. package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json +17 -11
  39. package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +17 -11
  40. package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +17 -11
  41. package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +6 -1
  42. package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +26 -4
  43. package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json +17 -11
  44. package/dist/js/schema/properties_directory/non_scalar/workflow.json +5503 -0
  45. package/dist/js/schema/properties_directory/reusable/hubbard_parameters.json +70 -0
  46. package/dist/js/schema/properties_directory/scalar/electron_affinity.json +2 -2
  47. package/dist/js/schema/properties_directory/scalar/fermi_energy.json +2 -2
  48. package/dist/js/schema/properties_directory/scalar/formation_energy.json +2 -2
  49. package/dist/js/schema/properties_directory/scalar/ionization_potential.json +2 -2
  50. package/dist/js/schema/properties_directory/scalar/pressure.json +3 -1
  51. package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +2 -2
  52. package/dist/js/schema/properties_directory/scalar/surface_energy.json +2 -2
  53. package/dist/js/schema/properties_directory/scalar/total_energy.json +2 -2
  54. package/dist/js/schema/properties_directory/scalar/total_force.json +3 -1
  55. package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +2 -2
  56. package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +2 -2
  57. package/dist/js/schema/properties_directory/structural/atomic_forces.json +6 -1
  58. package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json +4 -0
  59. package/dist/js/schema/properties_directory/structural/basis/boundary_conditions.json +33 -0
  60. package/dist/js/schema/properties_directory/structural/lattice/{lattice_vectors.json → units.json} +1 -1
  61. package/dist/js/schema/properties_directory/structural/magnetic_moments.json +6 -1
  62. package/dist/js/schema/properties_directory/structural/molecular_pattern.json +12 -3
  63. package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +3 -0
  64. package/dist/js/schema/properties_directory/structural/patterns/ring.json +3 -0
  65. package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +3 -0
  66. package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +4 -2
  67. package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +7 -2
  68. package/dist/js/schema/property/holder.json +7886 -0
  69. package/dist/js/schema/property/meta_holder.json +244 -0
  70. package/dist/js/schema/property/proto_holder.json +143 -0
  71. package/dist/js/schema/property/source.json +9 -6
  72. package/dist/js/schema/workflow/base_flow.json +162 -177
  73. package/dist/js/schema/workflow/subworkflow/unit.json +3 -5
  74. package/dist/js/schema/workflow/subworkflow.json +165 -182
  75. package/dist/js/schema/workflow/unit/io/db.json +1 -2
  76. package/dist/js/schema/workflow/unit/io/object_storage.json +1 -2
  77. package/dist/js/schema/workflow/unit/io.json +3 -5
  78. package/dist/js/schema/workflow/unit.json +3 -5
  79. package/dist/js/schema/workflow.json +168 -187
  80. package/dist/js/schemas.json +1 -1
  81. package/dist/js/types.d.ts +6756 -1388
  82. package/example/properties_directory/elemental/ionization_potential.json +2 -1
  83. package/example/properties_directory/non-scalar/hubbard_v.json +3 -3
  84. package/example/properties_directory/non-scalar/hubbard_v_nn.json +3 -3
  85. package/example/properties_directory/workflow/convergence/electronic.json +1 -0
  86. package/example/properties_directory/workflow/convergence/ionic.json +1 -0
  87. package/example/property/{base.json → holder.json} +11 -2
  88. package/example/workflow/unit/io/object_storage.json +2 -1
  89. package/package.json +3 -3
  90. package/schema/core/abstract/2d_data.json +14 -1
  91. package/schema/core/abstract/2d_plot.json +0 -5
  92. package/schema/core/primitive/1d_data_series.json +1 -4
  93. package/schema/core/primitive/axis_3d_names_enum.json +1 -1
  94. package/schema/core/reference/exabyte.json +5 -5
  95. package/schema/core/reusable/coordinate_conditions/index.json +2 -2
  96. package/schema/core/reusable/energy.json +1 -1
  97. package/schema/core/reusable/kpoint.json +1 -1
  98. package/schema/definitions/material.json +1 -1
  99. package/schema/methods_directory/physical/psp/file_data_item.json +3 -1
  100. package/schema/properties_directory/elemental/atomic_radius.json +4 -1
  101. package/schema/properties_directory/elemental/electronegativity.json +4 -1
  102. package/schema/properties_directory/elemental/ionization_potential.json +6 -3
  103. package/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0
  104. package/schema/properties_directory/non-scalar/average_potential_profile.json +5 -2
  105. package/schema/properties_directory/non-scalar/band_gaps.json +4 -2
  106. package/schema/properties_directory/non-scalar/band_structure.json +8 -2
  107. package/schema/properties_directory/non-scalar/charge_density_profile.json +5 -2
  108. package/schema/properties_directory/non-scalar/density_of_states.json +6 -2
  109. package/schema/properties_directory/non-scalar/dielectric_tensor.json +4 -2
  110. package/schema/properties_directory/non-scalar/file_content.json +2 -1
  111. package/schema/properties_directory/non-scalar/final_structure.json +25 -0
  112. package/schema/properties_directory/non-scalar/hubbard_u.json +5 -2
  113. package/schema/properties_directory/non-scalar/hubbard_v.json +7 -26
  114. package/schema/properties_directory/non-scalar/hubbard_v_nn.json +12 -2
  115. package/schema/properties_directory/non-scalar/is_relaxed.json +25 -0
  116. package/schema/properties_directory/non-scalar/phonon_dispersions.json +5 -2
  117. package/schema/properties_directory/non-scalar/phonon_dos.json +5 -2
  118. package/schema/properties_directory/non-scalar/potential_profile.json +5 -2
  119. package/schema/properties_directory/non-scalar/reaction_energy_profile.json +5 -2
  120. package/schema/properties_directory/non-scalar/stress_tensor.json +8 -2
  121. package/schema/properties_directory/non-scalar/total_energy_contributions.json +25 -5
  122. package/schema/properties_directory/non-scalar/vibrational_spectrum.json +5 -2
  123. package/schema/properties_directory/non-scalar/workflow.json +21 -0
  124. package/schema/properties_directory/reusable/hubbard_parameters.json +36 -0
  125. package/schema/properties_directory/scalar/electron_affinity.json +5 -2
  126. package/schema/properties_directory/scalar/fermi_energy.json +5 -2
  127. package/schema/properties_directory/scalar/formation_energy.json +5 -2
  128. package/schema/properties_directory/scalar/ionization_potential.json +5 -2
  129. package/schema/properties_directory/scalar/pressure.json +6 -2
  130. package/schema/properties_directory/scalar/reaction_energy_barrier.json +5 -2
  131. package/schema/properties_directory/scalar/surface_energy.json +5 -2
  132. package/schema/properties_directory/scalar/total_energy.json +6 -2
  133. package/schema/properties_directory/scalar/total_force.json +6 -2
  134. package/schema/properties_directory/scalar/valence_band_offset.json +5 -2
  135. package/schema/properties_directory/scalar/zero_point_energy.json +5 -2
  136. package/schema/properties_directory/structural/atomic_forces.json +7 -2
  137. package/schema/properties_directory/structural/basis/atomic_constraints_property.json +5 -1
  138. package/schema/properties_directory/structural/basis/boundary_conditions.json +25 -0
  139. package/schema/properties_directory/structural/lattice/units.json +1 -1
  140. package/schema/properties_directory/structural/magnetic_moments.json +7 -2
  141. package/schema/properties_directory/structural/patterns/functional_group.json +4 -1
  142. package/schema/properties_directory/structural/patterns/ring.json +4 -1
  143. package/schema/properties_directory/structural/patterns/special_bond.json +4 -1
  144. package/schema/properties_directory/workflow/convergence/electronic.json +4 -2
  145. package/schema/properties_directory/workflow/convergence/ionic.json +8 -3
  146. package/schema/property/holder.json +180 -0
  147. package/schema/property/meta_holder.json +42 -0
  148. package/schema/property/proto_holder.json +51 -0
  149. package/schema/property/source.json +5 -2
  150. package/schema/workflow/base_flow.json +2 -16
  151. package/schema/workflow/unit/io/db.json +1 -2
  152. package/schema/workflow/unit/io/object_storage.json +1 -2
  153. package/schema/workflow/unit/io.json +1 -1
  154. package/dist/js/schema/property/base.json +0 -346
  155. package/dist/js/schema/property/meta.json +0 -346
  156. package/dist/js/schema/property/raw.json +0 -346
  157. package/schema/property/base.json +0 -58
  158. package/schema/property/meta.json +0 -11
  159. package/schema/property/raw.json +0 -58

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