npm - @mat3ra/esse - Versions diffs - 2024.3.20-0 → 2024.3.25-0 - Mend

@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

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Files changed (596) hide show

package/lib/js/example/methods_directory/mathematical/regression.json DELETED Viewed

@@ -1,65 +0,0 @@
-{
-    "data": {
-        "dataSet": {
-            "exabyteIds": [
-                "LCthJ6E2QabYCZqf4",
-                "LCthJ6E2QabYCZqf5",
-                "LCthJ6E2QabYCZqf6",
-                "LCthJ6E2QabYCZqf7",
-                "LCthJ6E2QabYCZqf8",
-                "LCthJ6E2QabYCZqf9",
-                "LCthJ6E2QabYCZq10",
-                "LCthJ6E2QabYCZq11"
-            ],
-            "extra": {}
-        },
-        "perProperty": [
-            {
-                "intercept": 0.363,
-                "name": "band_gaps:direct",
-                "perFeature": [
-                    {
-                        "coefficient": 0.015,
-                        "importance": 0.134,
-                        "name": "atomic_radius:Ge"
-                    },
-                    {
-                        "coefficient": 0.016,
-                        "importance": 0.135,
-                        "name": "atomic_radius:Si"
-                    }
-                ]
-            },
-            {
-                "intercept": 0.364,
-                "name": "band_gaps:indirect",
-                "perFeature": [
-                    {
-                        "coefficient": 0.016,
-                        "importance": 0.135,
-                        "name": "atomic_radius:Ge"
-                    },
-                    {
-                        "coefficient": 0.017,
-                        "importance": 0.136,
-                        "name": "atomic_radius:Si"
-                    }
-                ]
-            }
-        ]
-    },
-    "precision": {
-        "perProperty": [
-            {
-                "score": 0.8,
-                "trainingError": 0.002
-            }
-        ]
-    },
-    "categories": {
-        "type": "linear",
-        "subtype": "least_squares"
-    },
-    "name": "Linear least squares regression",
-    "path": "/linear/leastsq"
-}

package/lib/js/example/methods_directory/physical/ao/dunning.json DELETED Viewed

@@ -1,13 +0,0 @@
-{
-    "name": "cc-pVTZ basis set",
-    "path": "/qm/wf/ao/dunning?basisSlug=cc-pvtz",
-    "categories": {
-        "tier1": "qm",
-        "tier2": "wf",
-        "type": "ao",
-        "subtype": "dunning"
-    },
-    "parameters": {
-        "basisSlug": "cc-pvtz"
-    }
-}

package/lib/js/example/methods_directory/physical/psp/file.json DELETED Viewed

@@ -1,54 +0,0 @@
-{
-    "slug": "pseudopotential",
-    "source": {
-        "info": {},
-        "type": "exabyte"
-    },
-    "data": {
-        "element": "Ru",
-        "hash": "3349af97451e04faae570056fb6a110b",
-        "filename": "ru_pbe_dojo-oncv_0.4.upf",
-        "path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
-        "valenceConfiguration": [
-            {
-                "orbitalName": "4S",
-                "orbitalIndex": 1,
-                "principalNumber": 4,
-                "angularMomentum": 0,
-                "occupation": 2
-            },
-            {
-                "orbitalName": "4P",
-                "orbitalIndex": 2,
-                "principalNumber": 4,
-                "angularMomentum": 1,
-                "occupation": 6
-            },
-            {
-                "orbitalName": "4D",
-                "orbitalIndex": 3,
-                "principalNumber": 4,
-                "angularMomentum": 2,
-                "occupation": 7
-            },
-            {
-                "orbitalName": "5S",
-                "orbitalIndex": 4,
-                "principalNumber": 5,
-                "angularMomentum": 0,
-                "occupation": 1
-            }
-        ],
-        "apps": [
-            "espresso"
-        ],
-        "exchangeCorrelation": {
-            "functional": "pbe",
-            "approximation": "gga"
-        },
-        "name": "pseudopotential",
-        "source": "dojo-oncv",
-        "type": "nc",
-        "version": "0.4"
-    }
-}

package/lib/js/example/methods_directory/physical/psp.json DELETED Viewed

@@ -1,67 +0,0 @@
-{
-    "name": "PAW Pseudopotential method",
-    "path": "/qm/wf/psp/paw",
-    "slug": "pseudopotential",
-    "categories": {
-        "tier1": "qm",
-        "tier2": "wf",
-        "type": "psp",
-        "subtype": "paw"
-    },
-    "data": [
-        {
-            "slug": "pseudopotential",
-            "source": {
-                "info": {},
-                "type": "exabyte"
-            },
-            "data": {
-                "element": "Ru",
-                "hash": "3349af97451e04faae570056fb6a110b",
-                "filename": "ru_pbe_dojo-oncv_0.4.upf",
-                "path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
-                "valenceConfiguration": [
-                    {
-                        "orbitalName": "4S",
-                        "orbitalIndex": 1,
-                        "principalNumber": 4,
-                        "angularMomentum": 0,
-                        "occupation": 2
-                    },
-                    {
-                        "orbitalName": "4P",
-                        "orbitalIndex": 2,
-                        "principalNumber": 4,
-                        "angularMomentum": 1,
-                        "occupation": 6
-                    },
-                    {
-                        "orbitalName": "4D",
-                        "orbitalIndex": 3,
-                        "principalNumber": 4,
-                        "angularMomentum": 2,
-                        "occupation": 7
-                    },
-                    {
-                        "orbitalName": "5S",
-                        "orbitalIndex": 4,
-                        "principalNumber": 5,
-                        "angularMomentum": 0,
-                        "occupation": 1
-                    }
-                ],
-                "apps": [
-                    "espresso"
-                ],
-                "exchangeCorrelation": {
-                    "functional": "pbe",
-                    "approximation": "gga"
-                },
-                "name": "pseudopotential",
-                "source": "dojo-oncv",
-                "type": "nc",
-                "version": "0.4"
-            }
-        }
-    ]
-}

package/lib/js/example/methods_directory/physical/pw.json DELETED Viewed

@@ -1,9 +0,0 @@
-{
-    "name": "Plane wave basis",
-    "path": "/qm/wf/pw",
-    "categories": {
-        "tier1": "qm",
-        "tier2": "wf",
-        "type": "pw"
-    }
-}

package/lib/js/example/methods_directory/physical/smearing.json DELETED Viewed

@@ -1,10 +0,0 @@
-{
-    "name": "Methfessel-Paxton smearing",
-    "path": "/qm/wf/smearing/methfessel-paxton",
-    "categories": {
-        "tier1": "qm",
-        "tier2": "wf",
-        "type": "smearing",
-        "subtype": "methfessel-paxton"
-    }
-}

package/lib/js/example/methods_directory/physical/tetrahedron.json DELETED Viewed

@@ -1,10 +0,0 @@
-{
-    "name": "Optimized Tetrahedron method (Kawamura)",
-    "path": "/qm/wf/tetrahedron/optimized",
-    "categories": {
-        "tier1": "qm",
-        "tier2": "wf",
-        "type": "tetrahedron",
-        "subtype": "optimized"
-    }
-}

package/lib/js/example/model/categorized_model.json DELETED Viewed

@@ -1,77 +0,0 @@
-{
-    "name": "PZ+U (magnetism)",
-    "categories": {
-        "tier1": {
-            "name": "physics-based",
-            "slug": "pb"
-        },
-        "tier2": {
-            "name": "quantum-mechanical",
-            "slug": "qm"
-        },
-        "tier3": {
-            "name": "density functional theory",
-            "slug": "dft"
-        },
-        "type": {
-            "name": "Kohn-Sham DFT",
-            "slug": "ksdft"
-        },
-        "subtype": {
-            "name": "Local Density Approximation",
-            "slug": "lda"
-        }
-    },
-    "parameters": {
-        "functional": "pz",
-        "spinPolarization": "collinear",
-        "hubbardType": "U"
-    },
-    "method": {
-        "name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)",
-        "path": "/qm/wf/pw:/qm/wf/psp/nc?functional=pbe:/qm/wf/smearing/gaussian:/linalg/diag/davidson",
-        "units": [
-            {
-                "name": "Plane-wave",
-                "path": "/qm/wf/pw",
-                "categories": {
-                    "tier1": "qm",
-                    "tier2": "wf",
-                    "type": "pw"
-                }
-            },
-            {
-                "name": "Norm-conserving PSP",
-                "path": "/qm/wf/psp/nc?functional=pbe",
-                "categories": {
-                    "tier1": "qm",
-                    "tier2": "wf",
-                    "type": "psp",
-                    "subtype": "nc"
-                },
-                "parameters": {
-                    "functional": "pbe"
-                }
-            },
-            {
-                "name": "Gaussian Smearing method",
-                "path": "/qm/wf/smearing/gaussian",
-                "categories": {
-                    "tier1": "qm",
-                    "tier2": "wf",
-                    "type": "smearing",
-                    "subtype": "gaussian"
-                }
-            },
-            {
-                "name": "Davidson Diagonalization",
-                "path": "/linalg/diag/davidson",
-                "categories": {
-                    "tier1": "linalg",
-                    "tier2": "diag",
-                    "type": "davidson"
-                }
-            }
-        ]
-    }
-}

package/lib/js/example/model/model_parameters.json DELETED Viewed

@@ -1,7 +0,0 @@
-{
-    "functional": "pbe",
-    "dispersionCorrection": "dft-d3",
-    "hubbardType": "u",
-    "spinPolarization": "collinear",
-    "spinOrbitCoupling": true
-}

package/lib/js/example/model.json DELETED Viewed

@@ -1,11 +0,0 @@
-{
-    "method": {
-        "data": {
-            "pseudo": []
-        },
-        "subtype": "us",
-        "type": "pseudopotential"
-    },
-    "subtype": "gga",
-    "type": "dft"
-}

package/lib/js/example/models_category/pb/qm/abin/gw.json DELETED Viewed

@@ -1,7 +0,0 @@
-{
-    "tier1": "pb",
-    "tier2": "qm",
-    "tier3": "abin",
-    "type": "gw",
-    "subtype": "evgw"
-}

package/lib/js/example/models_category/pb/qm/dft/ksdft.json DELETED Viewed

@@ -1,6 +0,0 @@
-{
-    "tier1": "pb",
-    "tier2": "qm",
-    "tier3": "dft",
-    "type": "ksdft"
-}

package/lib/js/example/models_category/pb/qm/semp.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "tier1": "pb",
-    "tier2": "qm",
-    "tier3": "semp"
-}

package/lib/js/example/models_directory/gga.json DELETED Viewed

@@ -1,15 +0,0 @@
-{
-    "name": "PBE-D3 (SOC)",
-    "categories": {
-        "tier1": "pb",
-        "tier2": "qm",
-        "tier3": "dft",
-        "type": "ksdft",
-        "subtype": "gga"
-    },
-    "parameters": {
-        "functional": "pbe",
-        "spinOrbitCoupling": true,
-        "dispersionCorrection": "DFT-D3"
-    }
-}

package/lib/js/example/models_directory/gw.json DELETED Viewed

@@ -1,15 +0,0 @@
-{
-    "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/lib/js/example/models_directory/hybrid.json DELETED Viewed

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

package/lib/js/example/models_directory/lda.json DELETED Viewed

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

package/lib/js/example/models_directory/legacy/dft.json DELETED Viewed

@@ -1,12 +0,0 @@
-{
-    "type": "dft",
-    "subtype": "gga",
-    "functional": "pbe",
-    "method": {
-        "data": {
-            "pseudo": []
-        },
-        "subtype": "us",
-        "type": "pseudopotential"
-    }
-}

package/lib/js/example/models_directory/legacy/ml.json DELETED Viewed

@@ -1,11 +0,0 @@
-{
-    "type": "ml",
-    "subtype": "re",
-    "method": {
-        "data": {
-            "pseudo": []
-        },
-        "subtype": "us",
-        "type": "pseudopotential"
-    }
-}

package/lib/js/example/models_directory/legacy/unknown.json DELETED Viewed

@@ -1,11 +0,0 @@
-{
-    "type": "unknown",
-    "subtype": "unknown",
-    "method": {
-        "data": {
-            "pseudo": []
-        },
-        "subtype": "us",
-        "type": "pseudopotential"
-    }
-}

package/lib/js/example/models_directory/re.json DELETED Viewed

@@ -1,10 +0,0 @@
-{
-    "name": "regression",
-    "categories": {
-        "tier1": "st",
-        "tier2": "det",
-        "tier3": "ml",
-        "type": "re"
-    },
-    "parameters": {}
-}

package/lib/js/example/project.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
-    "_id": "tvFyik5699io8khi8",
-    "chargeRate": {
-        "rate": 2
-    },
-    "createdAt": "2019-01-03T23:52:26.809Z",
-    "creator": {
-        "_id": "HtxACY2wX4b2hS8Rv",
-        "cls": "User",
-        "slug": "exadmin"
-    },
-    "description": "Default project",
-    "gid": 3000000,
-    "isDefault": true,
-    "name": "Default",
-    "owner": {
-        "_id": "HtxACY2wX4b2hS8Rv",
-        "cls": "Account",
-        "slug": "exabyte"
-    },
-    "schemaVersion": "0.2.0",
-    "slug": "exadmin-default",
-    "tags": [],
-    "updatedAt": "2019-01-04T00:12:37.316Z"
-}

package/lib/js/example/properties_directory/electronic_configuration.json DELETED Viewed

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

package/lib/js/example/properties_directory/elemental/atomic_radius.json DELETED Viewed

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

package/lib/js/example/properties_directory/elemental/electronegativity.json DELETED Viewed

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

package/lib/js/example/properties_directory/elemental/ionization_potential.json DELETED Viewed

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

package/lib/js/example/properties_directory/non_scalar/band_gaps.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
-    "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
-        }
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/band_structure.json DELETED Viewed

@@ -1,47 +0,0 @@
-{
-    "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/lib/js/example/properties_directory/non_scalar/charge_density_profile.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "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
-        ]
-    ]
-}