npm - @mat3ra/esse - Versions diffs - 2023.12.25-2 - Mend

@mat3ra/esse 2023.12.25-2

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Files changed (609) hide show

package/example/models_directory/gw.json ADDED Viewed

@@ -0,0 +1,15 @@
+{
+    "name": "G0W0@PBE (SOC)",
+    "categories": {
+        "tier1": "pb",
+        "tier2": "qm",
+        "tier3": "abin",
+        "type": "gw",
+        "subtype": "g0w0"
+    },
+    "parameters": {
+        "functional": "pbe",
+        "require": "/pb/qm/dft/ksdft/gga",
+        "spinOrbitCoupling": true
+    }
+}

package/example/models_directory/hybrid.json ADDED Viewed

@@ -0,0 +1,15 @@
+{
+    "name": "HSE06 (SOC)",
+    "categories": {
+        "tier1": "pb",
+        "tier2": "qm",
+        "tier3": "dft",
+        "type": "ksdft",
+        "subtype": "hybrid"
+    },
+    "parameters": {
+        "functional": "hse06",
+        "spinOrbitCoupling": true,
+        "spinPolarization": "non-collinear"
+    }
+}

package/example/models_directory/lda.json ADDED Viewed

@@ -0,0 +1,15 @@
+{
+    "name": "PZ+U (magnetism)",
+    "categories": {
+        "tier1": "pb",
+        "tier2": "qm",
+        "tier3": "dft",
+        "type": "ksdft",
+        "subtype": "lda"
+    },
+    "parameters": {
+        "functional": "pz",
+        "spinPolarization": "collinear",
+        "hubbardType": "U"
+    }
+}

package/example/models_directory/legacy/dft.json ADDED Viewed

@@ -0,0 +1,8 @@
+{
+    "type": "dft",
+    "subtype": "gga",
+    "functional": "pbe",
+    "method": {
+        "...": "include(../../method.json)"
+    }
+}

package/example/models_directory/legacy/ml.json ADDED Viewed

@@ -0,0 +1,7 @@
+{
+    "type": "ml",
+    "subtype": "re",
+    "method": {
+        "...": "include(../../method.json)"
+    }
+}

package/example/models_directory/legacy/unknown.json ADDED Viewed

@@ -0,0 +1,7 @@
+{
+    "type": "unknown",
+    "subtype": "unknown",
+    "method": {
+        "...": "include(../../method.json)"
+    }
+}

package/example/models_directory/re.json ADDED Viewed

@@ -0,0 +1,9 @@
+{
+    "categories": {
+        "tier1": "st",
+        "tier2": "det",
+        "tier3": "ml",
+        "type": "re"
+    },
+    "parameters": {}
+}

package/example/project.json ADDED Viewed

@@ -0,0 +1,21 @@
+{
+    "_id": "tvFyik5699io8khi8",
+    "chargeRate": {
+        "rate": 2
+    },
+    "createdAt": "2019-01-03T23:52:26.809Z",
+    "creator": {
+        "...": "include(system/creator.json)"
+    },
+    "description": "Default project",
+    "gid": 3000000,
+    "isDefault": true,
+    "name": "Default",
+    "owner": {
+        "...": "include(system/owner.json)"
+    },
+    "schemaVersion": "0.2.0",
+    "slug": "exadmin-default",
+    "tags": [],
+    "updatedAt": "2019-01-04T00:12:37.316Z"
+}

package/example/properties_directory/electronic_configuration.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "charge": 0,
+    "multiplicity": 1
+}

package/example/properties_directory/elemental/atomic_radius.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "name": "atomic_radius",
+    "value": 4
+}

package/example/properties_directory/elemental/electronegativity.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "name": "electronegativity",
+    "value": 1.1
+}

package/example/properties_directory/elemental/ionization_potential.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "name": "ionization_potential",
+    "value": 7.7
+}

package/example/properties_directory/non-scalar/band_gaps.json ADDED Viewed

@@ -0,0 +1,25 @@
+{
+    "name": "band_gaps",
+    "values": [
+        {
+            "kpointConduction": [
+                0,
+                0,
+                0
+            ],
+            "kpointValence": [
+                0,
+                0,
+                0
+            ],
+            "type": "direct",
+            "units": "rydberg",
+            "value": 0.0947
+        },
+        {
+            "type": "indirect",
+            "units": "rydberg",
+            "value": 0.0
+        }
+    ]
+}

package/example/properties_directory/non-scalar/band_structure.json ADDED Viewed

@@ -0,0 +1,47 @@
+{
+    "name": "band_structure",
+    "spin": [
+        0.5,
+        0.5,
+        0.5,
+        0.5
+    ],
+    "xAxis": {
+        "label": "kpoints",
+        "units": "crystal"
+    },
+    "xDataArray": [
+        [
+            0,
+            0,
+            0
+        ],
+        [
+            0.5,
+            0.5,
+            0.5
+        ]
+    ],
+    "yAxis": {
+        "label": "energy",
+        "units": "eV"
+    },
+    "yDataSeries": [
+        [
+            12.1,
+            12.5
+        ],
+        [
+            11.1,
+            11.5
+        ],
+        [
+            10.1,
+            10.5
+        ],
+        [
+            9.5,
+            8.5
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/charge_density_profile.json ADDED Viewed

@@ -0,0 +1,22 @@
+{
+    "name": "charge_density_profile",
+    "xAxis": {
+        "label": "z coordinate"
+    },
+    "xDataArray": [
+        -4.89,
+        -4.78,
+        -4.67
+    ],
+    "yAxis": {
+        "label": "charge density",
+        "units": "e/A"
+    },
+    "yDataSeries": [
+        [
+            2.3697,
+            2.1422,
+            2.0006
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/density_of_states.json ADDED Viewed

@@ -0,0 +1,55 @@
+{
+    "legend": [
+        {
+            "electronicState": "2s",
+            "element": "C",
+            "index": 1,
+            "spin": 0.5
+        },
+        {
+            "electronicState": "2p",
+            "element": "C",
+            "index": 2,
+            "spin": 0.5
+        }
+    ],
+    "name": "density_of_states",
+    "xAxis": {
+        "label": "energy",
+        "units": "eV"
+    },
+    "xDataArray": [
+        [
+            0,
+            0,
+            0
+        ],
+        [
+            0.5,
+            0.5,
+            0.5
+        ]
+    ],
+    "yAxis": {
+        "label": "density of states",
+        "units": "states/unitcell"
+    },
+    "yDataSeries": [
+        [
+            12.1,
+            12.5
+        ],
+        [
+            11.1,
+            11.5
+        ],
+        [
+            10.1,
+            10.5
+        ],
+        [
+            9.5,
+            8.5
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/dielectric_tensor.json ADDED Viewed

@@ -0,0 +1,133 @@
+{
+    "name": "dielectric_tensor",
+    "values": [
+        {
+            "part": "real",
+            "spin": 0.5,
+            "frequencies": [
+                0.000000000,
+                0.060120240,
+                0.120240481,
+                0.180360721
+            ],
+            "components": [
+                [
+                    0.000000000,
+                    0.000000000,
+                    0.000000000
+                ],
+                [
+                    0.019862988,
+                    0.019862988,
+                    0.019862987
+                ],
+                [
+                    0.039813564,
+                    0.039813565,
+                    0.039813563
+                ],
+                [
+                    0.059940387,
+                    0.059940389,
+                    0.059940385
+                ]
+            ]
+        },
+        {
+            "part": "imaginary",
+            "spin": 0.5,
+            "frequencies": [
+                0.000000000,
+                0.060120240,
+                0.120240481,
+                0.180360721
+            ],
+            "components": [
+                [
+                    0.000000000,
+                    0.000000000,
+                    0.000000000
+                ],
+                [
+                    0.019862988,
+                    0.019862988,
+                    0.019862987
+                ],
+                [
+                    0.039813564,
+                    0.039813565,
+                    0.039813563
+                ],
+                [
+                    0.059940387,
+                    0.059940389,
+                    0.059940385
+                ]
+            ]
+        },
+        {
+            "part": "real",
+            "spin": -0.5,
+            "frequencies": [
+                0.000000000,
+                0.060120240,
+                0.120240481,
+                0.180360721
+            ],
+            "components": [
+                [
+                    0.000000000,
+                    0.000000000,
+                    0.000000000
+                ],
+                [
+                    0.019862988,
+                    0.019862988,
+                    0.019862987
+                ],
+                [
+                    0.039813564,
+                    0.039813565,
+                    0.039813563
+                ],
+                [
+                    0.059940387,
+                    0.059940389,
+                    0.059940385
+                ]
+            ]
+        },
+        {
+            "part": "imaginary",
+            "spin": -0.5,
+            "frequencies": [
+                0.000000000,
+                0.060120240,
+                0.120240481,
+                0.180360721
+            ],
+            "components": [
+                [
+                    0.000000000,
+                    0.000000000,
+                    0.000000000
+                ],
+                [
+                    0.019862988,
+                    0.019862988,
+                    0.019862987
+                ],
+                [
+                    0.039813564,
+                    0.039813565,
+                    0.039813563
+                ],
+                [
+                    0.059940387,
+                    0.059940389,
+                    0.059940385
+                ]
+            ]
+        }
+    ]
+}

package/example/properties_directory/non-scalar/file_content.json ADDED Viewed

@@ -0,0 +1,8 @@
+{
+    "name": "file_content",
+    "basename": "my_json.json",
+    "filetype": "text",
+    "objectData": {
+        "...": "include(../../core/reusable/object_storage_container_data.json)"
+    }
+}

package/example/properties_directory/non-scalar/hubbard_u.json ADDED Viewed

@@ -0,0 +1,24 @@
+{
+    "name": "hubbard_u",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "atomicSpecies": "Co1",
+            "orbitalName": "3d",
+            "value": 6.7553
+        },
+        {
+            "id": 2,
+            "atomicSpecies": "Co2",
+            "orbitalName": "3d",
+            "value": 6.7553
+        },
+        {
+            "id": 3,
+            "atomicSpecies": "O",
+            "orbitalName": "3p",
+            "value": 2.2438
+        }
+    ]
+}

package/example/properties_directory/non-scalar/hubbard_v.json ADDED Viewed

@@ -0,0 +1,22 @@
+{
+    "name": "hubbard_v",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "id2": 1,
+            "atomicSpecies2": "Co",
+            "distance": 0.0,
+            "value": 7.7514
+          },
+          {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "id2": 19,
+            "atomicSpecies2": "O",
+            "distance": 3.630748,
+            "value": 0.7573
+          }
+    ]
+}

package/example/properties_directory/non-scalar/hubbard_v_nn.json ADDED Viewed

@@ -0,0 +1,24 @@
+{
+    "name": "hubbard_v_nn",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 1,
+            "atomicSpecies2": "Co",
+            "orbitalName2": "3d",
+            "value": 7.7514
+          },
+          {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 19,
+            "atomicSpecies2": "O",
+            "orbitalName2": "2p",
+            "value": 0.7573
+          }
+    ]
+}

package/example/properties_directory/non-scalar/phonon_dispersions.json ADDED Viewed

@@ -0,0 +1,41 @@
+{
+    "name": "phonon_dispersions",
+    "xAxis": {
+        "label": "qpoints",
+        "units": "crystal"
+    },
+    "xDataArray": [
+        [
+            0,
+            0,
+            0
+        ],
+        [
+            0.5,
+            0.05,
+            0.05
+        ]
+    ],
+    "yAxis": {
+        "label": "frequency",
+        "units": "cm-1"
+    },
+    "yDataSeries": [
+        [
+            -6e-06,
+            -6e-06,
+            -5e-06,
+            734.596987,
+            734.618837,
+            734.618837
+        ],
+        [
+            -6.859784,
+            -6.859784,
+            36.443014,
+            730.782803,
+            731.143013,
+            731.143013
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/phonon_dos.json ADDED Viewed

@@ -0,0 +1,37 @@
+{
+    "name": "phonon_dos",
+    "xAxis": {
+        "label": "frequency",
+        "units": "cm-1"
+    },
+    "xDataArray": [
+        [
+            565.0,
+            566.0,
+            567.0,
+            568.0,
+            569.0,
+            570.0,
+            571.0,
+            572.0,
+            573.0
+        ]
+    ],
+    "yAxis": {
+        "label": "Phonon DOS",
+        "units": "states/cm-1"
+    },
+    "yDataSeries": [
+        [
+            0.0001433,
+            0.00011382,
+            8.7721e-05,
+            6.502e-05,
+            4.5713e-05,
+            2.9799e-05,
+            1.7279e-05,
+            8.1527e-06,
+            2.4197e-06
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/potential_profile.json ADDED Viewed

@@ -0,0 +1,32 @@
+{
+    "name": "potential_profile",
+    "xAxis": {
+        "label": "z coordinate"
+    },
+    "xDataArray": [
+        -4.89,
+        -4.78,
+        -4.67
+    ],
+    "yAxis": {
+        "label": "energy",
+        "units": "eV"
+    },
+    "yDataSeries": [
+        [
+            -6.5847438,
+            -7.0900648,
+            -7.5601238
+        ],
+        [
+            6.4872255,
+            8.2828137,
+            10.1322914
+        ],
+        [
+            -0.0975183,
+            1.192749,
+            2.5721676
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/reaction_energy_profile.json ADDED Viewed

@@ -0,0 +1,30 @@
+{
+    "name": "reaction_energy_profile",
+    "xAxis": {
+        "label": "reaction coordinate"
+    },
+    "xDataArray": [
+        0.0,
+        0.1932731666,
+        0.3596118308,
+        0.4999998753,
+        0.640387977,
+        0.8067267116,
+        1.0
+    ],
+    "yAxis": {
+        "label": "energy",
+        "units": "eV"
+    },
+    "yDataSeries": [
+        [
+            0.0,
+            0.0336637211,
+            0.1282952413,
+            0.2032895454,
+            0.1282953846,
+            0.0336637671,
+            -5.3e-09
+        ]
+    ]
+}

package/example/properties_directory/non-scalar/stress_tensor.json ADDED Viewed

@@ -0,0 +1,21 @@
+{
+    "name": "stress_tensor",
+    "units": "kbar",
+    "value": [
+        [
+            3,
+            0,
+            0
+        ],
+        [
+            0,
+            3,
+            0
+        ],
+        [
+            0,
+            0,
+            3
+        ]
+    ]
+}