npm - @mat3ra/esse - Versions diffs - 2024.3.22-0 → 2024.3.25-0 - Mend

@mat3ra/esse 2024.3.22-0 → 2024.3.25-0

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 (564) hide show

package/dist/js/example/software_directory/scripting/unit/execution.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "application": {
-        "exec": "python",
-        "flavor": "python2",
-        "name": "python",
-        "shortName": "py",
-        "summary": "Python Script",
-        "version": "2.7.5"
-    },
-    "compute": null,
-    "flowchartId": "scripting",
-    "head": true,
-    "input": [
-        {
-            "content": "print('Hello World!')",
-            "name": "script.py"
-        }
-    ],
-    "name": "scripting",
-    "status": "idle",
-    "type": "execution"
-}

package/dist/js/example/system/_material.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "Material",
-    "slug": "silicon-fcc"
-}

package/dist/js/example/system/_parent_job.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "Job",
-    "slug": "parent-job"
-}

package/dist/js/example/system/_project.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "Project",
-    "slug": "project-default"
-}

package/dist/js/example/system/consistency_check.json DELETED Viewed

@@ -1,6 +0,0 @@
-{
-    "key": "basis.coordinates.0",
-    "name": "atomsTooClose",
-    "severity": "warning",
-    "message": "Atom 0 is too close to atom X"
-}

package/dist/js/example/system/creator.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "User",
-    "slug": "exadmin"
-}

package/dist/js/example/system/entity_reference.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "Class",
-    "slug": "Slug"
-}

package/dist/js/example/system/file_source.json DELETED Viewed

@@ -1,6 +0,0 @@
-{
-    "extension": "poscar",
-    "filename": "POSCAR.mp-546794_SiO2.poscar",
-    "text": "Si4 O8\n1.0\n5.073173 0.000000 0.000000\n0.000000 5.073173 0.000000\n0.000000 0.000000 7.359653\nSi O\n4 8\ndirect\n0.000000 0.500000 0.250000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.584672 0.375000 O\n0.915328 0.250000 0.125000 O\n0.084672 0.750000 0.125000 O\n0.250000 0.415328 0.375000 O\n0.250000 0.084672 0.875000 O\n0.415328 0.750000 0.625000 O\n0.584672 0.250000 0.625000 O\n0.750000 0.915328 0.875000 O",
-    "hash": "fce4c03798763a9ed8bf64d762c7fbfd"
-}

package/dist/js/example/system/iframe_message.json DELETED Viewed

@@ -1,9 +0,0 @@
-{
-    "type": "from-iframe-to-host",
-    "action": "set-data",
-    "payload": {
-        "property": {
-            "name": "material"
-        }
-    }
-}

package/dist/js/example/system/message.json DELETED Viewed

@@ -1,16 +0,0 @@
-{
-    "header": {
-        "entity": {
-            "_id": "FPjAaKfuYAL7tiHbm",
-            "flowchartId": "pw_scf",
-            "name": "unit"
-        },
-        "timestamp": 1234923492.12,
-        "version": "0.2.0"
-    },
-    "payload": {
-        "name": "total_energy",
-        "units": "eV",
-        "value": -123.43573079
-    }
-}

package/dist/js/example/system/owner.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "_id": "HtxACY2wX4b2hS8Rv",
-    "cls": "Account",
-    "slug": "exabyte"
-}

package/dist/js/example/workflow/subworkflow.json DELETED Viewed

@@ -1,93 +0,0 @@
-{
-    "_id": "LCthJ6E2QabYCZqf4",
-    "application": {
-        "name": "espresso",
-        "shortName": "qe",
-        "summary": "Quantum Espresso",
-        "version": "5.1.1",
-        "hasAdvancedComputeOptions": true
-    },
-    "model": {
-        "method": {
-            "data": {
-                "pseudo": []
-            },
-            "subtype": "us",
-            "type": "pseudopotential"
-        },
-        "subtype": "gga",
-        "type": "dft"
-    },
-    "name": "Band Structure",
-    "properties": [
-        "band_structure"
-    ],
-    "units": [
-        {
-            "application": {
-                "name": "espresso",
-                "shortName": "qe",
-                "summary": "Quantum Espresso",
-                "version": "5.1.1",
-                "hasAdvancedComputeOptions": true
-            },
-            "compute": null,
-            "executable": {
-                "advancedComputeOptions": true,
-                "applicationId": [
-                    "eaJepm4AWfqpaCw59"
-                ],
-                "isDefault": true,
-                "monitors": [
-                    {
-                        "name": "standard_output"
-                    }
-                ],
-                "name": "pw.x",
-                "postProcessors": [],
-                "preProcessors": [],
-                "results": [
-                    {
-                        "name": "atomic_forces"
-                    }
-                ]
-            },
-            "flavor": {
-                "executableId": "4987JFJ3kKbwvFSG7",
-                "input": [
-                    {
-                        "templateId": "dJ7HYz5pQ4AuN5qc9"
-                    }
-                ],
-                "name": "pw_scf"
-            },
-            "flowchartId": "execution",
-            "head": true,
-            "input": [
-                {
-                    "content": "K_POINTS automatic\n2 2 2 0 0 0",
-                    "name": "pw_scf.in"
-                }
-            ],
-            "monitors": [
-                {
-                    "name": "scf_accuracy"
-                },
-                {
-                    "name": "standard_output"
-                }
-            ],
-            "name": "execution",
-            "next": "pw-bands",
-            "postProcessors": [],
-            "preProcessors": [],
-            "results": [
-                {
-                    "name": "harris_foulkes_estimate"
-                }
-            ],
-            "status": "idle",
-            "type": "execution"
-        }
-    ]
-}

package/dist/js/example/workflow/unit/assignment.json DELETED Viewed

@@ -1,19 +0,0 @@
-{
-    "flowchartId": "assignment",
-    "head": true,
-    "input": [
-        {
-            "name": "N_K_x",
-            "scope": "global"
-        },
-        {
-            "name": "N_K_y",
-            "scope": "global"
-        }
-    ],
-    "name": "assignment",
-    "operand": "N_K_x",
-    "status": "idle",
-    "type": "assignment",
-    "value": "N_K_x+N_K_y+1"
-}

package/dist/js/example/workflow/unit/condition.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "else": "sample_id_6",
-    "flowchartId": "condition",
-    "head": true,
-    "input": [
-        {
-            "name": "x",
-            "scope": "global"
-        },
-        {
-            "name": "total_energy",
-            "scope": "sample_id_2"
-        }
-    ],
-    "maxOccurrences": 100,
-    "name": "condition",
-    "statement": "abs(x-total_energy) < 1e-5",
-    "status": "idle",
-    "then": "sample_id_4",
-    "throwException": true,
-    "type": "condition"
-}

package/dist/js/example/workflow/unit/execution.json DELETED Viewed

@@ -1,66 +0,0 @@
-{
-    "application": {
-        "name": "espresso",
-        "shortName": "qe",
-        "summary": "Quantum Espresso",
-        "version": "5.1.1",
-        "hasAdvancedComputeOptions": true
-    },
-    "compute": null,
-    "executable": {
-        "advancedComputeOptions": true,
-        "applicationId": [
-            "eaJepm4AWfqpaCw59"
-        ],
-        "isDefault": true,
-        "monitors": [
-            {
-                "name": "standard_output"
-            }
-        ],
-        "name": "pw.x",
-        "postProcessors": [],
-        "preProcessors": [],
-        "results": [
-            {
-                "name": "atomic_forces"
-            }
-        ]
-    },
-    "flavor": {
-        "executableId": "4987JFJ3kKbwvFSG7",
-        "input": [
-            {
-                "templateId": "dJ7HYz5pQ4AuN5qc9"
-            }
-        ],
-        "name": "pw_scf"
-    },
-    "flowchartId": "execution",
-    "head": true,
-    "input": [
-        {
-            "content": "K_POINTS automatic\n2 2 2 0 0 0",
-            "name": "pw_scf.in"
-        }
-    ],
-    "monitors": [
-        {
-            "name": "scf_accuracy"
-        },
-        {
-            "name": "standard_output"
-        }
-    ],
-    "name": "execution",
-    "next": "pw-bands",
-    "postProcessors": [],
-    "preProcessors": [],
-    "results": [
-        {
-            "name": "harris_foulkes_estimate"
-        }
-    ],
-    "status": "idle",
-    "type": "execution"
-}

package/dist/js/example/workflow/unit/input/_inputItemScope.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "name": "N_K_y",
-    "scope": "global"
-}

package/dist/js/example/workflow/unit/io/api.json DELETED Viewed

@@ -1,31 +0,0 @@
-{
-    "endpoint": "data-frame",
-    "endpoint_options": {
-        "data": {
-            "features": [
-                "elemental_ratio:Si",
-                "elemental_ratio:Ge",
-                "ionization_potential:Ge",
-                "ionization_potential:Si"
-            ],
-            "ids": [
-                "KuAsBRwofzGfHPWiT"
-            ],
-            "targets": [
-                "band_gaps:indirect",
-                "band_gaps:direct"
-            ]
-        },
-        "headers": {
-            "X-Auth-Token": "",
-            "X-User-Id": ""
-        },
-        "method": "POST",
-        "params": {
-            "query": {
-                "formula": "SiGe"
-            }
-        }
-    },
-    "name": "DATA"
-}

package/dist/js/example/workflow/unit/io/db.json DELETED Viewed

@@ -1,15 +0,0 @@
-{
-    "features": [
-        "elemental_ratio:Si",
-        "elemental_ratio:Ge",
-        "ionization_potential:Ge",
-        "ionization_potential:Si"
-    ],
-    "ids": [
-        "KuAsBRwofzGfHPWiT"
-    ],
-    "targets": [
-        "band_gaps:indirect",
-        "band_gaps:direct"
-    ]
-}

package/dist/js/example/workflow/unit/io/object_storage.json DELETED Viewed

@@ -1,12 +0,0 @@
-{
-    "basename": "index.html",
-    "overwrite": true,
-    "objectData": {
-        "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/workflow/unit/io.json DELETED Viewed

@@ -1,41 +0,0 @@
-{
-    "flowchartId": "io",
-    "head": true,
-    "input": [
-        {
-            "endpoint": "data-frame",
-            "endpoint_options": {
-                "data": {
-                    "features": [
-                        "elemental_ratio:Si",
-                        "elemental_ratio:Ge",
-                        "ionization_potential:Ge",
-                        "ionization_potential:Si"
-                    ],
-                    "ids": [
-                        "KuAsBRwofzGfHPWiT"
-                    ],
-                    "targets": [
-                        "band_gaps:indirect",
-                        "band_gaps:direct"
-                    ]
-                },
-                "headers": {
-                    "X-Auth-Token": "",
-                    "X-User-Id": ""
-                },
-                "method": "POST",
-                "params": {
-                    "query": {
-                        "formula": "SiGe"
-                    }
-                }
-            }
-        }
-    ],
-    "name": "io",
-    "source": "api",
-    "status": "idle",
-    "subtype": "input",
-    "type": "io"
-}

package/dist/js/example/workflow/unit/map.json DELETED Viewed

@@ -1,16 +0,0 @@
-{
-    "flowchartId": "map",
-    "head": true,
-    "input": {
-        "target": "MAP_K_POINTS_1",
-        "values": [
-            "2 2 2 0 0 0",
-            "3 3 3 0 0 0",
-            "4 4 4 0 0 0"
-        ]
-    },
-    "name": "map",
-    "status": "idle",
-    "type": "map",
-    "workflowId": "zxjhEiaQvwWwvB3oM"
-}

package/dist/js/example/workflow/unit/processing.json DELETED Viewed

@@ -1,13 +0,0 @@
-{
-    "flowchartId": "data_transformation_manipulation",
-    "inputData": {
-        "cleanMissingData": true,
-        "removeDuplicateRows": true,
-        "replaceNoneValuesWith": 0
-    },
-    "name": "data_transformation_manipulation",
-    "operation": "data_transformation",
-    "operationType": "manipulation",
-    "status": "idle",
-    "type": "processing"
-}

package/dist/js/example/workflow/unit/reduce.json DELETED Viewed

@@ -1,16 +0,0 @@
-{
-    "flowchartId": "reduce",
-    "head": true,
-    "input": [
-        {
-            "arguments": [
-                "band_gaps"
-            ],
-            "operation": "aggregate"
-        }
-    ],
-    "mapFlowchartId": "1",
-    "name": "reduce",
-    "status": "idle",
-    "type": "reduce"
-}

package/dist/js/example/workflow/unit/runtime/runtime_items.json DELETED Viewed

@@ -1,14 +0,0 @@
-{
-    "monitors": [
-        {
-            "name": "standard_output"
-        }
-    ],
-    "postProcessors": [],
-    "preProcessors": [],
-    "results": [
-        {
-            "name": "atomic_forces"
-        }
-    ]
-}

package/dist/js/example/workflow.json DELETED Viewed

@@ -1,129 +0,0 @@
-{
-    "_id": "FPjAaKfuYAL7tiHbm",
-    "createdAt": "2018-11-19 06:41:46.877Z",
-    "creator": {
-        "_id": "HtxACY2wX4b2hS8Rv",
-        "cls": "User",
-        "slug": "exadmin"
-    },
-    "exabyteId": "qKtTzu9utCo6ac4n7",
-    "hash": "f4fd707d2e47c15f8d786cf159040954",
-    "isDefault": true,
-    "name": "workflow",
-    "owner": {
-        "_id": "HtxACY2wX4b2hS8Rv",
-        "cls": "Account",
-        "slug": "exabyte"
-    },
-    "properties": [
-        "band_structure"
-    ],
-    "schemaVersion": "0.2.0",
-    "slug": "workflow",
-    "subworkflows": [
-        {
-            "_id": "LCthJ6E2QabYCZqf4",
-            "application": {
-                "name": "espresso",
-                "shortName": "qe",
-                "summary": "Quantum Espresso",
-                "version": "5.1.1",
-                "hasAdvancedComputeOptions": true
-            },
-            "model": {
-                "method": {
-                    "data": {
-                        "pseudo": []
-                    },
-                    "subtype": "us",
-                    "type": "pseudopotential"
-                },
-                "subtype": "gga",
-                "type": "dft"
-            },
-            "name": "Band Structure",
-            "properties": [
-                "band_structure"
-            ],
-            "units": [
-                {
-                    "application": {
-                        "name": "espresso",
-                        "shortName": "qe",
-                        "summary": "Quantum Espresso",
-                        "version": "5.1.1",
-                        "hasAdvancedComputeOptions": true
-                    },
-                    "compute": null,
-                    "executable": {
-                        "advancedComputeOptions": true,
-                        "applicationId": [
-                            "eaJepm4AWfqpaCw59"
-                        ],
-                        "isDefault": true,
-                        "monitors": [
-                            {
-                                "name": "standard_output"
-                            }
-                        ],
-                        "name": "pw.x",
-                        "postProcessors": [],
-                        "preProcessors": [],
-                        "results": [
-                            {
-                                "name": "atomic_forces"
-                            }
-                        ]
-                    },
-                    "flavor": {
-                        "executableId": "4987JFJ3kKbwvFSG7",
-                        "input": [
-                            {
-                                "templateId": "dJ7HYz5pQ4AuN5qc9"
-                            }
-                        ],
-                        "name": "pw_scf"
-                    },
-                    "flowchartId": "execution",
-                    "head": true,
-                    "input": [
-                        {
-                            "content": "K_POINTS automatic\n2 2 2 0 0 0",
-                            "name": "pw_scf.in"
-                        }
-                    ],
-                    "monitors": [
-                        {
-                            "name": "scf_accuracy"
-                        },
-                        {
-                            "name": "standard_output"
-                        }
-                    ],
-                    "name": "execution",
-                    "next": "pw-bands",
-                    "postProcessors": [],
-                    "preProcessors": [],
-                    "results": [
-                        {
-                            "name": "harris_foulkes_estimate"
-                        }
-                    ],
-                    "status": "idle",
-                    "type": "execution"
-                }
-            ]
-        }
-    ],
-    "tags": [
-        "workflow"
-    ],
-    "units": [
-        {
-            "_id": "LCthJ6E2QabYCZqf4",
-            "flowchartId": "05c362dc27ff1bb98d16fd60",
-            "type": "subworkflow",
-            "name": "subworkflow unit"
-        }
-    ]
-}