npm - @mat3ra/esse - Versions diffs - 2024.3.25-2 → 2024.3.25-4 - Mend

@mat3ra/esse 2024.3.25-2 → 2024.3.25-4

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 (558) hide show

package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json ADDED Viewed

@@ -0,0 +1,91 @@
+{
+    "phi": {
+        "nelect": 48,
+        "phi": 4.73414095269429,
+        "scf_vbm": -1.6519,
+        "scf_cbm": -1.6472,
+        "Ef": -1.97822464,
+        "scf_gap": 0,
+        "avg_max": 2.7559163126942896,
+        "scf_dir": false
+    },
+    "atoms": {
+        "lattice_mat": [
+            [
+                3.353617811446221,
+                0,
+                0
+            ],
+            [
+                0,
+                6.273423021773385,
+                0
+            ],
+            [
+                0,
+                0,
+                33.313518
+            ]
+        ],
+        "coords": [
+            [
+                0,
+                0.6004615456553349,
+                0.2002745956304112
+            ],
+            [
+                0.5,
+                0.9651745521229684,
+                0.205389889617873
+            ],
+            [
+                0,
+                0.8600702878546368,
+                0.2642586539633663
+            ],
+            [
+                0.5,
+                0.3508476059345406,
+                0.2471701152668883
+            ],
+            [
+                0.5,
+                0.7055702442093444,
+                0.1414059027438078
+            ],
+            [
+                0,
+                0.2147957642231673,
+                0.1584938427776558
+            ]
+        ],
+        "elements": [
+            "Mo",
+            "Mo",
+            "Te",
+            "Te",
+            "Te",
+            "Te"
+        ],
+        "abc": [
+            3.35362,
+            6.27342,
+            33.31352
+        ],
+        "angles": [
+            90,
+            90,
+            90
+        ],
+        "cartesian": false,
+        "props": [
+            "",
+            "",
+            "",
+            "",
+            "",
+            ""
+        ]
+    },
+    "jid": "JVASP-677"
+}

package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json ADDED Viewed

@@ -0,0 +1,94 @@
+{
+    "&CONTROL": {
+        "calculation": "scf",
+        "title": "",
+        "verbosity": "low",
+        "restart_mode": "from_scratch",
+        "wf_collect": true,
+        "tstress": true,
+        "tprnfor": true,
+        "outdir": "{{ JOB_WORK_DIR }}/outdir",
+        "wfcdir": "{{ JOB_WORK_DIR }}/outdir",
+        "prefix": "__prefix__",
+        "pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo"
+    },
+    "&SYSTEM": {
+        "ibrav": 0,
+        "nat": 2,
+        "ntyp": 2,
+        "ecutwfc": 40,
+        "ecutrho": 200,
+        "occupations": "smearing",
+        "degauss": 0.005,
+        "starting_magnetization": [
+            0.01,
+            0.02
+        ],
+        "Hubbard_occ": [
+            [
+                1,
+                1,
+                0
+            ],
+            [
+                1,
+                2,
+                0.02
+            ]
+        ]
+    },
+    "&ELECTRONS": {
+        "diagonalization": "david",
+        "diago_david_ndim": 4,
+        "diago_full_acc": true,
+        "mixing_beta": 0.3,
+        "startingwfc": "atomic+random"
+    },
+    "&IONS": null,
+    "&CELL": null,
+    "ATOMIC_SPECIES": {
+        "values": [
+            {
+                "X": "Cs",
+                "Mass_X": 132.90543,
+                "PseudoPot_X": "Cs.upf"
+            },
+            {
+                "X": "Cl",
+                "Mass_X": 35.4527,
+                "PseudoPot_X": "Cl.upf"
+            }
+        ]
+    },
+    "CELL_PARAMETERS": {
+        "card_option": "angstrom",
+        "values": {
+            "v1": [
+                4.324582724,
+                0,
+                2.496799
+            ],
+            "v2": [
+                1.441527575,
+                4.077255694,
+                2.496799
+            ],
+            "v3": [
+                0,
+                0,
+                4.993598
+            ]
+        }
+    },
+    "K_POINTS": {
+        "card_option": "automatic",
+        "values": {
+            "nk1": 2,
+            "nk2": 2,
+            "nk3": 2,
+            "sk1": 0,
+            "sk2": 0,
+            "sk3": 0
+        }
+    }
+}

package/dist/js/example/core/abstract/2d_data.json ADDED Viewed

@@ -0,0 +1,19 @@
+{
+    "xDataArray": [
+        0,
+        1,
+        2
+    ],
+    "yDataSeries": [
+        [
+            0,
+            0.5,
+            1
+        ],
+        [
+            0,
+            2.5,
+            5
+        ]
+    ]
+}

package/dist/js/example/core/abstract/2d_plot.json ADDED Viewed

@@ -0,0 +1,26 @@
+{
+    "xAxis": {
+        "label": "kpoint index"
+    },
+    "xDataArray": [
+        0,
+        1,
+        2
+    ],
+    "yAxis": {
+        "label": "eigenvalues",
+        "units": "eV"
+    },
+    "yDataSeries": [
+        [
+            0,
+            0.5,
+            1
+        ],
+        [
+            0,
+            2.5,
+            5
+        ]
+    ]
+}

package/dist/js/example/core/abstract/3d_grid.json ADDED Viewed

@@ -0,0 +1,12 @@
+{
+    "dimensions": [
+        2,
+        2,
+        2
+    ],
+    "shifts": [
+        0,
+        0,
+        0
+    ]
+}

package/dist/js/example/core/abstract/3d_tensor.json ADDED Viewed

@@ -0,0 +1,17 @@
+[
+    [
+        1,
+        0,
+        0
+    ],
+    [
+        0,
+        1,
+        0
+    ],
+    [
+        0,
+        0,
+        1
+    ]
+]

package/dist/js/example/core/abstract/3d_vector_basis.json ADDED Viewed

@@ -0,0 +1,17 @@
+{
+    "a": [
+        5,
+        0,
+        0
+    ],
+    "b": [
+        0,
+        5,
+        0
+    ],
+    "c": [
+        0,
+        0,
+        5
+    ]
+}

package/dist/js/example/core/abstract/point.json ADDED Viewed

@@ -0,0 +1,5 @@
+[
+    0,
+    5.5,
+    0
+]

package/dist/js/example/core/abstract/vector.json ADDED Viewed

@@ -0,0 +1,5 @@
+[
+    1,
+    0,
+    0
+]

package/dist/js/example/core/primitive/1d_data_series.json ADDED Viewed

@@ -0,0 +1,12 @@
+[
+    [
+        0,
+        0.5,
+        1
+    ],
+    [
+        0,
+        2.5,
+        5
+    ]
+]

package/dist/js/example/core/primitive/3d_lattice.json ADDED Viewed

@@ -0,0 +1,8 @@
+{
+    "a": 5.14,
+    "alpha": 90,
+    "b": 5.14,
+    "beta": 90,
+    "c": 5.14,
+    "gamma": 90
+}

package/dist/js/example/core/primitive/array_of_3_booleans.json ADDED Viewed

@@ -0,0 +1,5 @@
+[
+    true,
+    false,
+    false
+]

package/dist/js/example/core/primitive/array_of_3_numbers.json ADDED Viewed

@@ -0,0 +1,5 @@
+[
+    1,
+    0,
+    0
+]

package/dist/js/example/core/primitive/array_of_ids.json ADDED Viewed

@@ -0,0 +1,8 @@
+[
+    {
+        "id": 1
+    },
+    {
+        "id": 2
+    }
+]

package/dist/js/example/core/primitive/axis.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "label": "energy",
+    "units": "eV"
+}

package/dist/js/example/core/primitive/scalar.json ADDED Viewed

@@ -0,0 +1,3 @@
+{
+    "value": 0.1
+}

package/dist/js/example/core/primitive/string.json ADDED Viewed

@@ -0,0 +1,3 @@
+{
+    "value": "example string"
+}

package/dist/js/example/core/reference/experiment/condition.json ADDED Viewed

@@ -0,0 +1,12 @@
+{
+    "name": "pressure",
+    "scalar": [
+        {
+            "value": "1.2"
+        },
+        {
+            "value": "3.3"
+        }
+    ],
+    "units": "kbar"
+}

package/dist/js/example/core/reference/experiment/location.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "latitude": 24.3423424,
+    "longitude": 43.234232
+}

package/dist/js/example/core/reference/experiment.json ADDED Viewed

@@ -0,0 +1,38 @@
+{
+    "authors": [
+        {
+            "affiliation": "Exabyte Inc.",
+            "first": "John",
+            "last": "Doe"
+        }
+    ],
+    "conditions": [
+        {
+            "name": "pressure",
+            "scalar": [
+                {
+                    "value": "1.2"
+                },
+                {
+                    "value": "3.3"
+                }
+            ],
+            "units": "kbar"
+        }
+    ],
+    "method": "DFT",
+    "references": [
+        {
+            "authors": [
+                {
+                    "affiliation": "Exabyte Inc.",
+                    "first": "John",
+                    "last": "Doe"
+                }
+            ],
+            "doi": "10.1000/xyz123"
+        }
+    ],
+    "timestamp": 141182979832,
+    "title": "Experiment 1"
+}

package/dist/js/example/core/reference/literature/name.json ADDED Viewed

@@ -0,0 +1,5 @@
+{
+    "affiliation": "Exabyte Inc.",
+    "first": "John",
+    "last": "Doe"
+}

package/dist/js/example/core/reference/literature/pages.json ADDED Viewed

@@ -0,0 +1,4 @@
+{
+    "end": "2",
+    "start": "1"
+}

package/dist/js/example/core/reference/literature.json ADDED Viewed

@@ -0,0 +1,10 @@
+{
+    "authors": [
+        {
+            "affiliation": "Exabyte Inc.",
+            "first": "John",
+            "last": "Doe"
+        }
+    ],
+    "doi": "10.1000/xyz123"
+}

package/dist/js/example/core/reference/modeling/exabyte.json ADDED Viewed

@@ -0,0 +1,9 @@
+{
+    "_id": "nDAavgjrT5ezwFgod",
+    "owner": {
+        "_id": "HtxACY2wX4b2hS8Rv",
+        "cls": "Account",
+        "slug": "exabyte"
+    },
+    "title": "My Calculation"
+}

package/dist/js/example/core/reference/modeling.json ADDED Viewed

@@ -0,0 +1,9 @@
+{
+    "_id": "nDAavgjrT5ezwFgod",
+    "owner": {
+        "_id": "HtxACY2wX4b2hS8Rv",
+        "cls": "Account",
+        "slug": "exabyte"
+    },
+    "title": "My Calculation"
+}

package/dist/js/example/core/reference.json ADDED Viewed

@@ -0,0 +1,9 @@
+{
+    "_id": "nDAavgjrT5ezwFgod",
+    "owner": {
+        "_id": "HtxACY2wX4b2hS8Rv",
+        "cls": "Account",
+        "slug": "exabyte"
+    },
+    "title": "My Calculation"
+}

package/dist/js/example/core/reusable/atomic_vectors.json ADDED Viewed

@@ -0,0 +1,18 @@
+[
+    {
+        "id": 1,
+        "value": [
+            0,
+            0,
+            0
+        ]
+    },
+    {
+        "id": 2,
+        "value": [
+            0.25,
+            0.25,
+            0.25
+        ]
+    }
+]

package/dist/js/example/core/reusable/band_gap.json ADDED Viewed

@@ -0,0 +1,16 @@
+{
+    "kpointConduction": [
+        0,
+        0,
+        0
+    ],
+    "kpointValence": [
+        0,
+        0,
+        0
+    ],
+    "name": "band_gap",
+    "type": "direct",
+    "units": "rydberg",
+    "value": 0.0947
+}

package/dist/js/example/core/reusable/energy.json ADDED Viewed

@@ -0,0 +1,5 @@
+{
+    "name": "zero_point_energy",
+    "units": "eV",
+    "value": -0.0634
+}

package/dist/js/example/core/reusable/file_metadata.json ADDED Viewed

@@ -0,0 +1,5 @@
+{
+    "pathname": "/path/to/file/",
+    "basename": "some_file.png",
+    "filetype": "image"
+}

package/dist/js/example/core/reusable/object_storage_container_data.json ADDED Viewed

@@ -0,0 +1,8 @@
+{
+    "CONTAINER": "production-20160630-cluster-001",
+    "NAME": "/cluster-001-home/jrd101/data/jrd101-default/kernel-train-Cxmkj97aXKZeaRZov/Cxmkj97aXKZeaRZov.json",
+    "PROVIDER": "aws",
+    "REGION": "us-east-1",
+    "SIZE": 6582,
+    "TIMESTAMP": "1614217411"
+}

package/dist/js/example/element.json ADDED Viewed

@@ -0,0 +1,17 @@
+{
+    "properties": [
+        {
+            "name": "atomic_radius",
+            "value": 4
+        },
+        {
+            "name": "electronegativity",
+            "value": 1.1
+        },
+        {
+            "name": "ionization_potential",
+            "value": 7.7
+        }
+    ],
+    "symbol": "Si"
+}

package/dist/js/example/job/compute.json ADDED Viewed

@@ -0,0 +1,26 @@
+{
+    "arguments": {
+        "nband": 1,
+        "npools": 1,
+        "ntg": 1
+    },
+    "cluster": {
+        "fqdn": "master-1-staging.exabyte.io",
+        "jid": "1234.master-1-staging.exabyte.io"
+    },
+    "email": "demo@exabyte.io",
+    "errors": [
+        {
+            "domain": "rupy",
+            "message": "File Not Found: /home/demo/data/project1/job-123/job-config.json",
+            "reason": "FileNotFound"
+        }
+    ],
+    "excludeFilesPattern": "^.*.txt$",
+    "maxCPU": 36,
+    "nodes": 1,
+    "notify": "abe",
+    "ppn": 1,
+    "queue": "OF",
+    "timeLimit": "00:05:00"
+}