npm - @mat3ra/esse - Versions diffs - 2026.8.13-0 → 2026.8.18-0 - Mend

@mat3ra/esse 2026.8.13-0 → 2026.8.18-0

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Files changed (889) hide show

package/example/apse/db/materials_project/legacy/material.json DELETED Viewed

@@ -1,234 +0,0 @@
-{
-    "energy": -0.85663276,
-    "energy_per_atom": -0.85663276,
-    "volume": 114.05180544066401,
-    "formation_energy_per_atom": 0.038769612068965564,
-    "nsites": 1,
-    "unit_cell_formula": {
-        "Cs": 1.0
-    },
-    "pretty_formula": "Cs",
-    "is_hubbard": false,
-    "elements": [
-        "Cs"
-    ],
-    "nelements": 1,
-    "e_above_hull": 0.038769612068965564,
-    "hubbards": {},
-    "is_compatible": true,
-    "spacegroup": {
-        "symprec": 0.1,
-        "source": "spglib",
-        "symbol": "Im-3m",
-        "number": 229,
-        "point_group": "m-3m",
-        "crystal_system": "cubic",
-        "hall": "-I 4 2 3"
-    },
-    "task_ids": [
-        "mp-990461",
-        "mp-990456",
-        "mp-990457",
-        "mp-1",
-        "mp-1056804",
-        "mp-1056825",
-        "mp-1056837",
-        "mp-1056840",
-        "mp-1439955",
-        "mp-1588651",
-        "mp-1686392"
-    ],
-    "band_gap": 0.0,
-    "density": 1.9350390306525629,
-    "icsd_id": null,
-    "icsd_ids": [
-        626969,
-        44754,
-        76941,
-        626975,
-        426937
-    ],
-    "cif": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.29144986\n_cell_length_b   5.29144986\n_cell_length_c   5.29144986\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cs\n_chemical_formula_sum   Cs1\n_cell_volume   114.05180544\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1\n",
-    "total_magnetization": 0.0023078,
-    "material_id": "mp-1",
-    "oxide_type": "None",
-    "tags": [
-        "Cesium",
-        "Cesium - LT"
-    ],
-    "elasticity": {
-        "G_Reuss": 0.0,
-        "G_VRH": 0.0,
-        "G_Voigt": 1.0,
-        "G_Voigt_Reuss_Hill": 0.0,
-        "K_Reuss": 2.0,
-        "K_VRH": 2.0,
-        "K_Voigt": 2.0,
-        "K_Voigt_Reuss_Hill": 2.0,
-        "elastic_anisotropy": 104.62,
-        "elastic_tensor": [
-            [
-                2.0,
-                2.0,
-                2.0,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                2.0,
-                2.0,
-                2.0,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                2.0,
-                2.0,
-                2.0,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                0.0,
-                0.0,
-                0.0,
-                1.0,
-                0.0,
-                0.0
-            ],
-            [
-                0.0,
-                0.0,
-                0.0,
-                0.0,
-                1.0,
-                0.0
-            ],
-            [
-                0.0,
-                0.0,
-                0.0,
-                0.0,
-                0.0,
-                1.0
-            ]
-        ],
-        "homogeneous_poisson": 0.38,
-        "poisson_ratio": 0.38,
-        "universal_anisotropy": 104.62,
-        "elastic_tensor_original": [
-            [
-                1.73311735771011,
-                1.7018819040120994,
-                1.7018819040120994,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                1.701854348631678,
-                1.7330667734495018,
-                1.701854348631678,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                1.7018998983082827,
-                1.7018998983082827,
-                1.73308559241878,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                -1.2033337295666204e-06,
-                -1.3333337724174089e-06,
-                -5.220001719148464e-06,
-                1.3915437882900088,
-                0.0,
-                0.0
-            ],
-            [
-                -4.440001462244874e-06,
-                -5.4033351128359714e-06,
-                -2.403334124841945e-06,
-                0.0,
-                1.3915428649563715,
-                0.0
-            ],
-            [
-                -1.8466672748265455e-06,
-                -3.9333346287108985e-07,
-                8.63333617692249e-07,
-                0.0,
-                0.0,
-                1.3915430182897548
-            ]
-        ],
-        "compliance_tensor": [
-            [
-                21424.8,
-                -10615.0,
-                -10615.0,
-                0.0,
-                0.0,
-                0.0
-            ],
-            [
-                -10615.0,
-                21424.8,
-                -10615.0,
-                -0.0,
-                0.0,
-                -0.0
-            ],
-            [
-                -10615.0,
-                -10615.0,
-                21424.8,
-                -0.0,
-                -0.0,
-                0.0
-            ],
-            [
-                0.0,
-                -0.0,
-                -0.0,
-                718.6,
-                -0.0,
-                0.0
-            ],
-            [
-                0.0,
-                0.0,
-                -0.0,
-                -0.0,
-                718.6,
-                -0.0
-            ],
-            [
-                0.0,
-                -0.0,
-                0.0,
-                0.0,
-                -0.0,
-                718.6
-            ]
-        ],
-        "warnings": [
-            "c11 and c12 are within 5% or c12 is greater than c11",
-            "c11 and c13 are within 5% or c13 is greater than c11",
-            "c11 and c23 are within 5% or c23 is greater than c11",
-            "One or more K, G below 2 GPa"
-        ],
-        "nsites": 1
-    },
-    "piezo": null,
-    "diel": null,
-    "deprecated": false,
-    "full_formula": "Cs1"
-}

package/example/apse/db/nist_jarvis/2024.3.13/db_entry.json DELETED Viewed

@@ -1,91 +0,0 @@
-{
-    "phi": {
-        "nelect": 48,
-        "phi": 4.73414095269429,
-        "scf_vbm": -1.6519,
-        "scf_cbm": -1.6472,
-        "Ef": -1.97822464,
-        "scf_gap": 0.0,
-        "avg_max": 2.7559163126942896,
-        "scf_dir": false
-    },
-    "atoms": {
-        "lattice_mat": [
-            [
-                3.353617811446221,
-                0.0,
-                0.0
-            ],
-            [
-                0.0,
-                6.273423021773385,
-                0.0
-            ],
-            [
-                0.0,
-                0.0,
-                33.313518
-            ]
-        ],
-        "coords": [
-            [
-                0.0,
-                0.6004615456553349,
-                0.2002745956304112
-            ],
-            [
-                0.5,
-                0.9651745521229684,
-                0.205389889617873
-            ],
-            [
-                0.0,
-                0.8600702878546368,
-                0.2642586539633663
-            ],
-            [
-                0.5,
-                0.3508476059345406,
-                0.2471701152668883
-            ],
-            [
-                0.5,
-                0.7055702442093444,
-                0.1414059027438078
-            ],
-            [
-                0.0,
-                0.2147957642231673,
-                0.1584938427776558
-            ]
-        ],
-        "elements": [
-            "Mo",
-            "Mo",
-            "Te",
-            "Te",
-            "Te",
-            "Te"
-        ],
-        "abc": [
-            3.35362,
-            6.27342,
-            33.31352
-        ],
-        "angles": [
-            90.0,
-            90.0,
-            90.0
-        ],
-        "cartesian": false,
-        "props": [
-            "",
-            "",
-            "",
-            "",
-            "",
-            ""
-        ]
-    },
-    "jid": "JVASP-677"
-}

package/example/apse/file/applications/espresso/7.2/pw.x.json DELETED Viewed

@@ -1,94 +0,0 @@
-{
-    "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,
-                0.00
-            ],
-            [
-                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,
-                0.000000000,
-                2.496799000
-            ],
-            "v2": [
-                1.441527575,
-                4.077255694,
-                2.496799000
-            ],
-            "v3": [
-                0.000000000,
-                0.000000000,
-                4.993598000
-            ]
-        }
-    },
-    "K_POINTS": {
-        "card_option": "automatic",
-        "values": {
-            "nk1": 2,
-            "nk2": 2,
-            "nk3": 2,
-            "sk1": 0,
-            "sk2": 0,
-            "sk3": 0
-        }
-    }
-}

package/example/apse/materials/builders/slab/pymatgen/parameters.json DELETED Viewed

@@ -1,6 +0,0 @@
-{
-    "min_vacuum_size": 0,
-    "in_unit_planes": true,
-    "reorient_lattice": true,
-    "symmetrize": false
-}

package/example/core/abstract/2d_data.json DELETED Viewed

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

package/example/core/abstract/2d_plot.json DELETED Viewed

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

package/example/core/abstract/3d_grid.json DELETED Viewed

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

package/example/core/abstract/coordinate_3d.json DELETED Viewed

@@ -1,5 +0,0 @@
-[
-    0.0,
-    5.5,
-    0.0
-]

package/example/core/abstract/matrix_3x3.json DELETED Viewed

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

package/example/core/abstract/vector_2d.json DELETED Viewed

@@ -1,4 +0,0 @@
-[
-    1.0,
-    0.0
-]

package/example/core/abstract/vector_3d.json DELETED Viewed

@@ -1,5 +0,0 @@
-[
-    1.0,
-    0.0,
-    0.0
-]

package/example/core/abstract/vector_boolean_3d.json DELETED Viewed

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

package/example/core/primitive/1d_data_series.json DELETED Viewed

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

package/example/core/primitive/array_of_3_booleans.json DELETED Viewed

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

package/example/core/primitive/array_of_3_numbers.json DELETED Viewed

@@ -1,5 +0,0 @@
-[
-    1.0,
-    0.0,
-    0.0
-]

package/example/core/primitive/array_of_ids.json DELETED Viewed

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

package/example/core/primitive/axis.json DELETED Viewed

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

package/example/core/primitive/scalar.json DELETED Viewed

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

package/example/core/primitive/string.json DELETED Viewed

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

package/example/core/reference/experiment/condition.json DELETED Viewed

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

package/example/core/reference/experiment/location.json DELETED Viewed

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

package/example/core/reference/experiment.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "authors": [
-        {
-            "affiliation": "Exabyte Inc.",
-            "first": "John",
-            "last": "Doe"
-        }
-    ],
-    "conditions": [
-        {
-            "...": "include(experiment/condition.json)"
-        }
-    ],
-    "method": "DFT",
-    "references": [
-        {
-            "...": "include(literature.json)"
-        }
-    ],
-    "timestamp": 141182979832,
-    "title": "Experiment 1"
-}

package/example/core/reference/literature/name.json DELETED Viewed

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

package/example/core/reference/literature/pages.json DELETED Viewed

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

package/example/core/reference/literature.json DELETED Viewed

@@ -1,8 +0,0 @@
-{
-    "authors": [
-        {
-            "...": "include(literature/name.json)"
-        }
-    ],
-    "doi": "10.1000/xyz123"
-}

package/example/core/reference/modeling/exabyte.json DELETED Viewed

@@ -1,7 +0,0 @@
-{
-    "_id": "nDAavgjrT5ezwFgod",
-    "owner": {
-        "...": "include(../../../system/owner.json)"
-    },
-    "title": "My Calculation"
-}

package/example/core/reference/modeling.json DELETED Viewed

@@ -1,3 +0,0 @@
-{
-    "...": "include(modeling/exabyte.json)"
-}

package/example/core/reference.json DELETED Viewed

@@ -1,3 +0,0 @@
-{
-    "...": "include(reference/modeling.json)"
-}

package/example/core/reusable/atomic_vectors.json DELETED Viewed

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