npm - @mat3ra/esse - Versions diffs - 2026.8.17-0 → 2026.8.18-1 - Mend

@mat3ra/esse 2026.8.17-0 → 2026.8.18-1

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 (851) hide show

package/schema/properties_directory/non-scalar/phonon_dispersions.json DELETED Viewed

@@ -1,47 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/phonon-dispersions",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Phonon band structure property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "qpoints"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/coordinates_lattice_reciprocal"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/frequency"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "phonon_dispersions"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/phonon_dos.json DELETED Viewed

@@ -1,47 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/phonon-dos",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Phonon density of states property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/frequency"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "Phonon DOS"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/phononDOS"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "phonon_dos"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/potential_profile.json DELETED Viewed

@@ -1,44 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/potential-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Potential profile property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "z coordinate"
-                    ]
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "energy"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/energy"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "potential_profile"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/reaction_energy_profile.json DELETED Viewed

@@ -1,44 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/reaction-energy-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Reaction energy profile property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "reaction coordinate"
-                    ]
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "energy"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/energy"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "reaction_energy_profile"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/stress_tensor.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/stress-tensor",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Stress tensor property schema",
-    "type": "object",
-    "properties": {
-        "value": {
-            "$ref": "../../core/abstract/matrix_3x3.json"
-        },
-        "name": {
-            "enum": [
-                "stress_tensor"
-            ]
-        },
-        "units": {
-            "$ref": "../../definitions/units.json#/pressure"
-        }
-    },
-    "required": [
-        "name",
-        "value",
-        "units"
-    ]
-}

package/schema/properties_directory/non-scalar/total_energy_contributions.json DELETED Viewed

@@ -1,244 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/total-energy-contributions",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Total energy contributions property schema",
-    "type": "object",
-    "properties": {
-        "temperatureEntropy": {
-            "description": "product of temperature and configurational entropy",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "temperature_entropy"
-                    ]
-                }
-            }
-        },
-        "harris_foulkes": {
-            "description": "non self-consitent energy based on an input charge density",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "harris_foulkes"
-                    ]
-                }
-            }
-        },
-        "smearing": {
-            "description": "smearing energy",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "smearing"
-                    ]
-                }
-            }
-        },
-        "one_electron": {
-            "description": "kinetic + pseudopotential energy",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "one_electron"
-                    ]
-                }
-            }
-        },
-        "hartree": {
-            "description": "energy due to coulomb potential",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "hartree"
-                    ]
-                }
-            }
-        },
-        "exchange": {
-            "description": "exchange energy",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "exchange"
-                    ]
-                }
-            }
-        },
-        "exchange_correlation": {
-            "description": "exchange and correlation energy per particle",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "exchange_correlation"
-                    ]
-                }
-            }
-        },
-        "ewald": {
-            "description": "summation of interaction energies at long length scales due to coloumbic interactions",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "ewald"
-                    ]
-                }
-            }
-        },
-        "alphaZ": {
-            "description": "divergent electrostatic ion interaction in compensating electron gas",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "alphaZ"
-                    ]
-                }
-            }
-        },
-        "atomicEnergy": {
-            "description": "kinetic energy of wavefunctions in the atomic limit",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "atomic_energy"
-                    ]
-                }
-            }
-        },
-        "eigenvalues": {
-            "description": "sum of one electron energies of kinetic, electrostatic, and exchange correlation",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "eigenvalues"
-                    ]
-                }
-            }
-        },
-        "PAWDoubleCounting2": {
-            "description": "double counting correction 2",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "PAW_double-counting_correction_2"
-                    ]
-                }
-            }
-        },
-        "PAWDoubleCounting3": {
-            "description": "double counting correction 3",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "PAW_double-counting_correction_3"
-                    ]
-                }
-            }
-        },
-        "hartreeFock": {
-            "description": "hartree-fock contribution",
-            "type": "object",
-            "allOf": [
-                {
-                    "$ref": "../../core/primitive/scalar.json"
-                }
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "hartree_fock"
-                    ]
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "total_energy_contributions"
-            ]
-        },
-        "units": {
-            "$ref": "../../definitions/units.json#/energy"
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/vibrational_spectrum.json DELETED Viewed

@@ -1,50 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/vibrational-spectrum",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Vibrational spectrum property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency",
-                        "wavenumber"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/frequency"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "Intensity",
-                        "Absorbance",
-                        "Absorption coefficient"
-                    ]
-                },
-                "units": {
-                    "$ref": "../../definitions/units.json#/spectralIntensity"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "vibrational_spectrum"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/wavefunction_amplitude.json DELETED Viewed

@@ -1,41 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/wavefunction-amplitude",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Wavefunction amplitude property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/abstract/2d_plot.json"
-        }
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "coordinate"
-                    ]
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "properties": {
-                "label": {
-                    "enum": [
-                        "amplitude"
-                    ]
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "wavefunction_amplitude"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/non-scalar/workflow.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/workflow",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Workflow property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../workflow.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "workflow:pyml_predict"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/reusable/hubbard_parameters.json DELETED Viewed

@@ -1,36 +0,0 @@
-{
-    "$id": "properties-directory/reusable/hubbard-parameters",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard parameters reusable schema",
-    "description": "Common properties for hubbard parameter schemas",
-    "type": "object",
-    "properties": {
-        "units": {
-            "enum": [
-                "eV"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "allOf": [
-                    {
-                        "$ref": "../../core/reusable/atomic_data_per_orbital_pair_numeric.json"
-                    }
-                ],
-                "required": [
-                    "id",
-                    "id2",
-                    "atomicSpecies",
-                    "atomicSpecies2",
-                    "value"
-                ]
-            }
-        }
-    },
-    "required": [
-        "values",
-        "units"
-    ]
-}

package/schema/properties_directory/scalar/defect_formation_energy.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "$id": "properties-directory/scalar/defect-formation-energy",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Defect formation energy property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/reusable/energy.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "defect_formation_energy"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/scalar/electron_affinity.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "$id": "properties-directory/scalar/electron-affinity",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Electron affinity property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/reusable/energy.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "electron_affinity"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

package/schema/properties_directory/scalar/fermi_energy.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "$id": "properties-directory/scalar/fermi-energy",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Fermi energy property schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../core/reusable/energy.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "fermi_energy"
-            ]
-        }
-    },
-    "required": [
-        "name"
-    ]
-}