@mat3ra/esse 2023.12.25-2

package/schema/properties_directory/non-scalar/file_content.json

@@ -0,0 +1,34 @@
+{
+    "$id": "properties-directory/non-scalar/file-content",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "file_content",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/file_metadata.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "file_content"
+            ]
+        },
+        "filetype": {
+            "description": "What kind of file this is, e.g. image / text",
+            "type": "string",
+            "enum": [
+                "image",
+                "text",
+                "csv"
+            ],
+            "$comment": "isGenerative:true"
+        },
+        "objectData": {
+            "$ref": "../../core/reusable/object_storage_container_data.json"
+        }
+    },
+    "required": [
+        "name",
+        "objectData"
+    ]
+}

package/schema/properties_directory/non-scalar/hubbard_u.json

@@ -0,0 +1,32 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-u",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard U parameters",
+    "description": "Hubbard U values in eV corresponding to atomic species, orbital and site number.",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_u"]
+        },
+        "units": {
+            "enum": ["eV"]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "allOf": [
+                    {
+                        "$ref": "../../core/reusable/atomic_data_per_orbital_numeric.json"
+                    }
+                ],
+                "required": [
+                    "id",
+                    "atomicSpecies",
+                    "orbitalName",
+                    "value"
+                ]
+            }
+        }
+    },
+    "required": ["name"]
+}

package/schema/properties_directory/non-scalar/hubbard_v.json

@@ -0,0 +1,33 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-v",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard V parameters",
+    "description": "Hubbard V values corresponding to atomic pairs",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_v", "hubbard_v_nn"]
+        },
+        "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": ["name"]
+}

package/schema/properties_directory/non-scalar/hubbard_v_nn.json

@@ -0,0 +1,11 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-v-nn",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard V parameters for nearest neighbors",
+    "description": "Hubbard V value in eV for nearest neighbors used in hp.x output parsing",
+    "allOf": [
+        {
+            "$ref": "hubbard_v.json"
+        }
+    ]
+}

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

@@ -0,0 +1,41 @@
+{
+    "$id": "properties-directory/non-scalar/phonon-dispersions",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "phonon band structure schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "qpoints"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/length"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "frequency"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/frequency"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "phonon_dispersions"
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/non-scalar/phonon-dos",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Phonon density of states schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "frequency"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/frequency"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "Phonon DOS"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/phononDOS"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "phonon_dos"
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,38 @@
+{
+    "$id": "properties-directory/non-scalar/potential-profile",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "potential profile schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "z coordinate"
+                    ]
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/energy"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "potential_profile"
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,38 @@
+{
+    "$id": "properties-directory/non-scalar/reaction-energy-profile",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "reaction energy profile schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "reaction coordinate"
+                    ]
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/energy"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "reaction_energy_profile"
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,18 @@
+{
+    "$id": "properties-directory/non-scalar/stress-tensor",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "stress tensor schema",
+    "properties": {
+        "value": {
+            "$ref": "../../core/abstract/3d_tensor.json"
+        },
+        "name": {
+            "enum": [
+                "stress_tensor"
+            ]
+        },
+        "units": {
+            "$ref": "../../definitions/units.json#/pressure"
+        }
+    }
+}

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

@@ -0,0 +1,211 @@
+{
+    "$id": "properties-directory/non-scalar/total-energy-contributions",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "total energy contributions schema",
+    "type": "object",
+    "properties": {
+        "temperatureEntropy": {
+            "description": "product of temperature and configurational entropy",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "temperature_entropy"
+                    ]
+                }
+            }
+        },
+        "harrisFoulkes": {
+            "description": "non self-consitent energy based on an input charge density",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "harris_foulkes"
+                    ]
+                }
+            }
+        },
+        "oneElectron": {
+            "description": "kinetic + pseudopotential energy",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "one_electron"
+                    ]
+                }
+            }
+        },
+        "hartree": {
+            "description": "energy due to coulomb potential",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "hartree"
+                    ]
+                }
+            }
+        },
+        "exchange": {
+            "description": "exchange energy",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "exchange"
+                    ]
+                }
+            }
+        },
+        "exchangeCorrelation": {
+            "description": "exchange and correlation energy per particle",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "exchange_correlation"
+                    ]
+                }
+            }
+        },
+        "ewald": {
+            "description": "summation of interaction energies at long length scales due to coloumbic interactions",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "ewald"
+                    ]
+                }
+            }
+        },
+        "alphaZ": {
+            "description": "divergent electrostatic ion interaction in compensating electron gas",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "alphaZ"
+                    ]
+                }
+            }
+        },
+        "atomicEnergy": {
+            "description": "kinetic energy of wavefunctions in the atomic limit",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "atomic_energy"
+                    ]
+                }
+            }
+        },
+        "eigenvalues": {
+            "description": "sum of one electron energies of kinetic, electrostatic, and exchange correlation",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "eigenvalues"
+                    ]
+                }
+            }
+        },
+        "PAWDoubleCounting2": {
+            "description": "double counting correction 2",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "PAW_double-counting_correction_2"
+                    ]
+                }
+            }
+        },
+        "PAWDoubleCounting3": {
+            "description": "double counting correction 3",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "PAW_double-counting_correction_3"
+                    ]
+                }
+            }
+        },
+        "hartreeFock": {
+            "description": "hartree-fock contribution",
+            "allOf": [
+                {
+                    "$ref": "../../core/primitive/scalar.json"
+                }
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "hartree_fock"
+                    ]
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "total_energy_contributions"
+            ]
+        },
+        "units": {
+            "$ref": "../../definitions/units.json#/energy"
+        }
+    }
+}

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

@@ -0,0 +1,45 @@
+{
+    "$id": "properties-directory/non-scalar/vibrational-spectrum",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Vibrational spectrum schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "frequency",
+                        "wavenumber"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/frequency"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "Intensity",
+                        "Absorbance",
+                        "Absorption coefficient"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/spectralIntensity"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "vibrational_spectrum"
+            ]
+        }
+    }
+}

package/schema/properties_directory/scalar/electron_affinity.json

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/scalar/electron-affinity",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "electron affinity schema",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "electron_affinity"
+            ]
+        }
+    }
+}

package/schema/properties_directory/scalar/fermi_energy.json

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/scalar/fermi-energy",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "fermi energy schema",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "fermi_energy"
+            ]
+        }
+    }
+}

package/schema/properties_directory/scalar/formation_energy.json

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/scalar/formation-energy",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "formation energy schema",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "formation_energy"
+            ]
+        }
+    }
+}

package/schema/properties_directory/scalar/ionization_potential.json

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/scalar/ionization-potential",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "ionization potential schema",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "ionization_potential"
+            ]
+        }
+    }
+}

package/schema/properties_directory/scalar/pressure.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/scalar/pressure",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "pressure",
+    "description": "average pressure in unit cell",
+    "allOf": [
+        {
+            "$ref": "../../core/primitive/scalar.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "pressure"
+            ]
+        },
+        "units": {
+            "$ref": "../../definitions/units.json#/pressure"
+        }
+    }
+}

package/schema/properties_directory/scalar/reaction_energy_barrier.json

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/scalar/reaction-energy-barrier",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "reaction energy barrier schema",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "reaction_energy_barrier"
+            ]
+        }
+    }
+}