@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

package/lib/js/schema/properties_directory/non_scalar/stress_tensor.json

@@ -1,36 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/stress-tensor",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "stress tensor schema",
-    "type": "object",
-    "properties": {
-        "value": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "3 dimensional tensor schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "array of 3 number elements schema",
-                "type": "array",
-                "minItems": 3,
-                "maxItems": 3,
-                "items": {
-                    "type": "number"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "stress_tensor"
-            ]
-        },
-        "units": {
-            "enum": [
-                "kbar",
-                "pa"
-            ]
-        }
-    }
-}

package/lib/js/schema/properties_directory/non_scalar/total_energy_contributions.json

@@ -1,271 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/total-energy-contributions",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "total energy contributions schema",
-    "type": "object",
-    "properties": {
-        "temperatureEntropy": {
-            "description": "product of temperature and configurational entropy",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "temperature_entropy"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "harrisFoulkes": {
-            "description": "non self-consitent energy based on an input charge density",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "harris_foulkes"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "oneElectron": {
-            "description": "kinetic + pseudopotential energy",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "one_electron"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "hartree": {
-            "description": "energy due to coulomb potential",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "hartree"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "exchange": {
-            "description": "exchange energy",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "exchange"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "exchangeCorrelation": {
-            "description": "exchange and correlation energy per particle",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "exchange_correlation"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "ewald": {
-            "description": "summation of interaction energies at long length scales due to coloumbic interactions",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "ewald"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "alphaZ": {
-            "description": "divergent electrostatic ion interaction in compensating electron gas",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "alphaZ"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "atomicEnergy": {
-            "description": "kinetic energy of wavefunctions in the atomic limit",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "atomic_energy"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "eigenvalues": {
-            "description": "sum of one electron energies of kinetic, electrostatic, and exchange correlation",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "eigenvalues"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "PAWDoubleCounting2": {
-            "description": "double counting correction 2",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "PAW_double-counting_correction_2"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "PAWDoubleCounting3": {
-            "description": "double counting correction 3",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "PAW_double-counting_correction_3"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "hartreeFock": {
-            "description": "hartree-fock contribution",
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "scalar schema",
-            "required": [
-                "value"
-            ],
-            "properties": {
-                "name": {
-                    "enum": [
-                        "hartree_fock"
-                    ]
-                },
-                "value": {
-                    "type": "number"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "total_energy_contributions"
-            ]
-        },
-        "units": {
-            "enum": [
-                "kJ/mol",
-                "eV",
-                "J/mol",
-                "hartree",
-                "cm-1",
-                "rydberg",
-                "eV/atom"
-            ]
-        }
-    }
-}

package/lib/js/schema/properties_directory/non_scalar/vibrational_spectrum.json

@@ -1,99 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/vibrational-spectrum",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Vibrational spectrum schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency",
-                        "wavenumber"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "cm-1",
-                        "THz",
-                        "meV"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "Intensity",
-                        "Absorbance",
-                        "Absorption coefficient"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "(debye/angstrom)^2",
-                        "km/mol",
-                        "m/mol",
-                        "a.u."
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "vibrational_spectrum"
-            ]
-        },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
-        "xDataArray": {
-            "description": "array containing values of x Axis",
-            "type": "array"
-        },
-        "yDataSeries": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "1 dimension data series schema",
-            "type": "array",
-            "items": {
-                "type": "array",
-                "minItems": 1,
-                "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
-                }
-            }
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/electron_affinity.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/electron-affinity",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "electron affinity schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "electron_affinity"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/fermi_energy.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/fermi-energy",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "fermi energy schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "fermi_energy"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/formation_energy.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/formation-energy",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "formation energy schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "formation_energy"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/ionization_potential.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/ionization-potential",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ionization potential schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "ionization_potential"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/pressure.json

@@ -1,26 +0,0 @@
-{
-    "$id": "properties-directory/scalar/pressure",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "pressure",
-    "description": "average pressure in unit cell",
-    "type": "object",
-    "required": [
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "pressure"
-            ]
-        },
-        "units": {
-            "enum": [
-                "kbar",
-                "pa"
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/reaction_energy_barrier.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/reaction-energy-barrier",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "reaction energy barrier schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "reaction_energy_barrier"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/scalar/surface_energy.json

@@ -1,42 +0,0 @@
-{
-    "$id": "properties-directory/scalar/surface-energy",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "surface energy schema",
-    "type": "object",
-    "required": [
-        "name",
-        "units",
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "surface_energy"
-            ],
-            "type": "string"
-        },
-        "units": {
-            "anyOf": [
-                {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ]
-                },
-                {
-                    "enum": [
-                        "eV/A^2"
-                    ]
-                }
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}