AiiDA REST API

AiiDA’s RESTful API is implemented using the Flask RESTful framework and returns responses in JSON format.

To use AiiDA’s REST API, you must install this component during the AiiDA installation:

$ pip install aiida-core[rest]

Then, the REST service can be started with:

$ verdi restapi

See here for more details.

Available endpoints and responses

In order to obtain a list of all available endpoints, query the API base URL or the /server/endpoints endpoint:

http://localhost:5000/api/v4
http://localhost:5000/api/v4/server/endpoints

The HTTP response of the REST API consists of a status code, a header, and a JSON object.

Possible status codes are:

  1. 200 for successful requests.

  2. 400 for bad requests. The JSON object contains an error message describing the issue with the request.

  3. 500 for a generic internal server error. The JSON object contains a generic error message.

  4. 404 for invalid URL. The request does not match any resource, and no JSON is returned.

The header is a standard HTTP response header with the additional custom fields

  • X-Total-Counts and

  • Link (only if paginated results are required, see the Pagination section).

The data field of the JSON object contains the main payload returned by the API. The JSON object further contains information on the request in the method, url, url_root, path, query_string, and resource_type fields.

Nodes

  1. Get a list of Node objects.

    REST URL:

    http://localhost:5000/api/v4/nodes?limit=2&offset=8&orderby=-id
    

    Description:

    Returns the list of two Node objects (limit=2) starting from 9th row (offset=8) of the database table and the list will be ordered by id in descending order.

    Response:

    {
      "data": {
        "nodes  ": [
          {
            "ctime": "Sun, 21 Jul 2019 11:45:52 GMT",
            "full_type": "data.core.dict.Dict.|",
            "id": 102618,
            "label": "",
            "mtime": "Sun, 21 Jul 2019 11:45:52 GMT",
            "node_type": "data.core.dict.Dict.",
            "process_type": null,
            "user_id": 4,
            "uuid": "a43596fe-3d95-4d9b-b34a-acabc21d7a1e"
          },
          {
            "ctime": "Sun, 21 Jul 2019 18:18:26 GMT",
            "full_type": "data.core.remote.RemoteData.|",
            "id": 102617,
            "label": "",
            "mtime": "Sun, 21 Jul 2019 18:18:26 GMT",
            "node_type": "data.core.remote.RemoteData.",
            "process_type": null,
            "user_id": 4,
            "uuid": "12f95e1c-69df-4a4b-9b06-8e69072e6108"
          }
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/nodes",
      "query_string": "limit=2&offset=8&orderby=-id",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes?limit=2&offset=8&orderby=-id",
      "url_root": "http://localhost:5000/"
    }
    
  2. Get a list of all nodes with attribute called pbc1:

    REST URL:

    http://localhost:5000/api/v4/nodes?attributes=true&attributes_filter=pbc1
    

    Description:

    Returns the list of Node objects. Every node object contains value of attribute called pbc1 if present otherwise null.

    Response:

    {
      "data": {
        "nodes  ": [
          {
            "attributes.pbc1": true,
            "ctime": "Sun, 21 Jul 2019 15:36:30 GMT",
            "full_type": "data.core.structure.StructureData.|",
            "id": 51310,
            "label": "",
            "mtime": "Sun, 21 Jul 2019 15:36:30 GMT",
            "node_type": "data.core.structure.StructureData.",
            "process_type": null,
            "user_id": 4,
            "uuid": "98de8d6d-f533-4f97-a8ad-7720cc5ca8f6"
          },
          {
            "attributes.pbc1": null,
            "ctime": "Sun, 21 Jul 2019 15:44:14 GMT",
            "full_type": "data.core.dict.Dict.|",
            "id": 51311,
            "label": "",
            "mtime": "Sun, 21 Jul 2019 15:44:14 GMT",
            "node_type": "data.core.dict.Dict.",
            "process_type": null,
            "user_id": 4,
            "uuid": "321795fa-338e-4852-ae72-2eb30e33386e"
          }
          ...
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/nodes",
      "query_string": "limit=2&offset=8&orderby=-id",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes?limit=2&offset=8&orderby=-id",
      "url_root": "http://localhost:5000/"
    }
    
  3. Get a list of all available Node types from the database.

    REST URL:

    http://localhost:5000/api/v4/nodes/full_types
    

    Description:

    Returns the list of full_types from database.

    Response:

    {
        "data": {
            "full_type": "node.%|%",
            "label": node,
            "namespace": "node",
            "path": "node",
            "subspaces": [...]
        },
        "id": null,
        "method": "GET",
        "path": "/api/v4/nodes/full_types",
        "query_string": "",
        "resource_type": "nodes",
        "url": "http://localhost:5000/api/v4/nodes/full_types",
        "url_root": "http://localhost:5000/"
    }
    
  4. Get a list of all available download formats.

    REST URL:

    http://localhost:5000/api/v4/nodes/download_formats
    

    Description:

    Returns the list of available download formats.

    Response:

    {
        "data": {
            "data.core.array.bands.BandsData.|": [
                "agr",
                "agr_batch",
                "dat_blocks",
                "dat_multicolumn",
                "gnuplot",
                "json",
                "mpl_pdf",
                "mpl_png",
                "mpl_singlefile",
                "mpl_withjson"
            ],
            "data.core.array.trajectory.TrajectoryData.|": [
                "cif",
                "xsf"
            ],
            "data.core.cif.CifData.|": [
                "cif"
            ],
            "data.core.structure.StructureData.|": [
                "chemdoodle",
                "cif",
                "xsf",
                "xyz"
            ],
            "data.core.upf.UpfData.|": [
                "upf"
            ]
        },
        "id": null,
        "method": "GET",
        "path": "/api/v4/nodes/download_formats",
        "query_string": "",
        "resource_type": "nodes",
        "url": "http://localhost:5000/api/v4/nodes/download_formats",
        "url_root": "http://localhost:5000/"
    }
    
  5. Get the details of a single Node object.

    REST URL:

    http://localhost:5000/api/v4/nodes/12f95e1c
    

    Description:

    Returns the details of the Node object with uuid="12f95e1c...".

    Response:

    {
      "data": {
        "nodes  ": [
          {
            "ctime": "Sun, 21 Jul 2019 18:18:26 GMT",
            "full_type": "data.core.remote.RemoteData.|",
            "id": 102617,
            "label": "",
            "mtime": "Sun, 21 Jul 2019 18:18:26 GMT",
            "node_type": "data.core.remote.RemoteData.",
            "process_type": null,
            "user_id": 4,
            "uuid": "12f95e1c-69df-4a4b-9b06-8e69072e6108"
          }
        ]
      },
      "id": "12f95e1c",
      "method": "GET",
      "path": "/api/v4/nodes/12f95e1c",
      "query_string": "",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/12f95e1c",
      "url_root": "http://localhost:5000/"
    }
    
  6. Get the list of incoming of a specific Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/de83b1/links/incoming?limit=2
    

    Description:

    Returns the list of the first two input nodes (limit=2) of the Node object with uuid="de83b#...".

    Response:

    {
      "data": {
        "incoming": [
          {
            "ctime": "Sun, 21 Jul 2019 08:02:23 GMT",
            "full_type": "data.core.dict.Dict.|",
            "id": 53770,
            "label": "",
            "link_label": "settings",
            "link_type": "input_calc",
            "mtime": "Sun, 21 Jul 2019 08:02:23 GMT",
            "node_type": "data.core.dict.Dict.",
            "process_type": null,
            "user_id": 4,
            "uuid": "31993382-c1ab-4822-a116-bd88697f2796"
          },
          {
            "ctime": "Fri, 28 Jun 2019 10:54:25 GMT",
            "full_type": "data.core.upf.UpfData.|",
            "id": 54502,
            "label": "",
            "link_label": "pseudos__N",
            "link_type": "input_calc",
            "mtime": "Fri, 28 Jun 2019 10:54:28 GMT",
            "node_type": "data.core.upf.UpfData.",
            "process_type": null,
            "user_id": 4,
            "uuid": "2e2df55d-27a5-4b34-bf7f-911b16da95f0"
          }
        ]
      },
      "id": "de83b1",
      "method": "GET",
      "path": "/api/v4/nodes/de83b1/links/incoming",
      "query_string": "limit=2",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/de83b1/links/incoming?limit=2",
      "url_root": "http://localhost:5000/"
    }
    
  7. Filter the incoming/outgoing of a Node by their full type.

    REST URL:

    http://localhost:5000/api/v4/nodes/de83b1/links/incoming?full_type="data.core.dict.Dict.|"
    

    Description:

    Returns the list of the dict incoming nodes of the Node object with uuid="de83b1...".

    Response:

    {
      "data": {
        "incoming": [
          {
            "ctime": "Sun, 21 Jul 2019 08:02:23 GMT",
            "full_type": "data.core.dict.Dict.|",
            "id": 53770,
            "label": "",
            "link_label": "settings",
            "link_type": "input_calc",
            "mtime": "Sun, 21 Jul 2019 08:02:23 GMT",
            "node_type": "data.core.dict.Dict.",
            "process_type": null,
            "user_id": 4,
            "uuid": "31993382-c1ab-4822-a116-bd88697f2796"
          }
        ]
      },
      "id": "de83b1",
      "method": "GET",
      "path": "/api/v4/nodes/de83b1/links/incoming",
      "query_string": "full_type=%22data.core.dict.Dict.|%22",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/de83b1/links/incoming?full_type=\"data.core.dict.Dict.|\"",
      "url_root": "http://localhost:5000/"
    }
    

    REST URL:

    http://localhost:5000/api/v4/nodes/de83b1/links/outgoing?full_type="data.core.dict.Dict.|"
    

    Description:

    Returns the list of the dict outgoing nodes of the Node object with uuid="de83b1...".

    Response:

    {
      "data": {
        "outgoing": [
          {
            "ctime": "Sun, 21 Jul 2019 09:08:05 GMT",
            "full_type": "data.core.dict.Dict.|",
            "id": 67440,
            "label": "",
            "link_label": "output_parameters",
            "link_type": "create",
            "mtime": "Sun, 21 Jul 2019 09:08:05 GMT",
            "node_type": "data.core.dict.Dict.",
            "process_type": null,
            "user_id": 4,
            "uuid": "861e1108-33a1-4495-807b-8c5189ad74e3"
          }
        ]
      },
      "id": "de83b1",
      "method": "GET",
      "path": "/api/v4/nodes/de83b1/links/outgoing",
      "query_string": "full_type=%22data.core.dict.Dict.|%22",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/de83b1/links/outgoing?full_type=\"data.core.dict.Dict.|\"",
      "url_root": "http://localhost:5000/"
    }
    
  8. Getting the list of the attributes/extras of a specific Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/contents/attributes
    

    Description:

    Returns the list of all attributes of the Node object with uuid="ffe11...".

    Response:

    {
      "data": {
        "attributes": {
          "append_text": "",
          "input_plugin": "quantumespresso.pw",
          "is_local": false,
          "prepend_text": "",
          "remote_exec_path": "/project/espresso-5.1-intel/bin/pw.x"
        }
      },
      "id": "ffe11",
      "method": "GET",
      "path": "/api/v4/nodes/ffe11/contents/attributes",
      "query_string": "",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/ffe11/contents/attributes",
      "url_root": "http://localhost:5000/"
    }
    

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/contents/extras
    

    Description:

    Returns the list of all the extras of the Node object with uuid="ffe11...".

    Response:

    {
      "data": {
        "extras": {
          "trialBool": true,
          "trialFloat": 3.0,
          "trialInt": 34,
          "trialStr": "trial"
        }
      },
      "id": "ffe11",
      "method": "GET",
      "path": "/api/v4/nodes/ffe11/contents/extras",
      "query_string": "",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/ffe11/contents/extras",
      "url_root": "http://localhost:5000/"
    }
    
  9. Getting a user-defined list of attributes/extras of a specific Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/contents/attributes?attributes_filter=append_text,is_local
    

    Description:

    Returns a list of the attributes append_text and is_local of the Node object with uuid="ffe11...".

    Response:

    {
      "data": {
        "attributes": {
          "append_text": "",
          "is_local": false
        }
      },
      "id": "ffe11",
      "method": "GET",
      "path": "/api/v4/nodes/ffe11/contents/attributes",
      "query_string": "attributes_filter=append_text,is_local",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/ffe11/contents/attributes?attributes_filter=append_text,is_local",
      "url_root": "http://localhost:5000/"
    }
    

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/contents/extras?extras_filter=trialBool,trialInt
    

    Description:

    Returns a list of the extras trialBool and trialInt of the Node object with uuid="ffe11...".

    Response:

    {
      "data": {
        "extras": {
          "trialBool": true,
          "trialInt": 34
        }
      },
      "id": "ffe11",
      "method": "GET",
      "path": "/api/v4/nodes/ffe11/contents/extras",
      "query_string": "extras_filter=trialBool,trialInt",
      "resource_type": "nodes",
      "url": "http://localhost:5000/api/v4/nodes/ffe11/contents/extras?extras_filter=trialBool,trialInt",
      "url_root": "http://localhost:5000/"
    }
    
  10. Get comments of specific Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/contents/comments
    

    Description:

    Returns comments of the given Node.

    Response:

    {
        "data": {
            "comments": ["This is test comment.", "Add another comment."]
        },
        "id": "ffe11",
        "method": "GET",
        "path": "/api/v4/nodes/ffe11/contents/comments/",
        "query_string": "",
        "resource_type": "nodes",
        "url": "http://localhost:5000/api/v4/nodes/ffe11/contents/comments/",
        "url_root": "http://localhost:5000/"
    }
    
  11. Get list of all the files/directories from the repository of a specific Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/repo/list
    

    Description:

    Returns a list of all the files/directories from node repository

    Response:

    {
        "data": {
            "repo_list": [
                {
                    "name": ".aiida",
                    "type": "DIRECTORY"
                },
                {
                    "name": "_aiidasubmit.sh",
                    "type": "FILE"
                },
                {
                    "name": "aiida.in",
                    "type": "FILE"
                },
                {
                    "name": "out",
                    "type": "DIRECTORY"
                },
                {
                    "name": "pseudo",
                    "type": "DIRECTORY"
                }
            ]
        },
        "id": "ffe11",
        "method": "GET",
        "path": "/api/v4/nodes/ffe11/repo/list/",
        "query_string": "",
        "resource_type": "nodes",
        "url": "http://localhost:5000/api/v4/nodes/ffe11/repo/list/",
        "url_root": "http://localhost:5000/"
    }
    
  12. Download a file from the repository of a Node.

    REST URL:

    http://localhost:5000/api/v4/nodes/ffe11/repo/contents?filename="aiida.in"
    

    Description:

    Downloads the file aiida.in from node repository

    Response:

    It downloads the file.
    
  13. There are specific download formats (check nodes/download_formats endpoint) available to download different types of nodes.

    This endpoint is used to download file in given format.

    REST URL:

    http://localhost:5000/api/v4/nodes/fafdsf/download?download_format=xsf
    

    Description:

    Downloads structure node of uuid=fafdsf in xsf format

    Response:

    It downloads the file.
    

Processes

  1. Get the report of a ProcessNode.

    REST URL:

    http://localhost:5000/api/v4/processes/8b95cd85/report
    

    Description:

    Returns report of process of uuid="8b95cd85-...."

    Response:

    {
        "data": {
            "logs": []
        },
        "id": "8b95cd85",
        "method": "GET",
        "path": "/api/v4/processes/8b95cd85/report",
        "query_string": "",
        "resource_type": "processes",
        "url": "http://localhost:5000/api/v4/processes/8b95cd85/report",
        "url_root": "http://localhost:5000/"
    }
    

CalcJobs

  1. Get a list of input or output files of given CalcJobNode.

    REST URL:

    http://localhost:5000/api/v4/calcjobs/sffs241j/input_files
    

    Description:

    Returns a list of all input files of given CalcJobNode of uuid="sffs241j-...."

    Response:

    {
        "data": [
            {
                "name": ".aiida",
                "type": "DIRECTORY"
            },
            {
                "name": "_aiidasubmit.sh",
                "type": "FILE"
            },
            {
                "name": "aiida.in",
                "type": "FILE"
            },
            {
                "name": "out",
                "type": "DIRECTORY"
            },
            ...
        ],
        "id": "sffs241j",
        "method": "GET",
        "path": "/api/v4/calcjobs/sffs241j/input_files",
        "query_string": "",
        "resource_type": "calcjobs",
        "url": "http://localhost:5000/api/v4/calcjobs/sffs241j/input_files",
        "url_root": "http://localhost:5000/"
    }
    

Computers

  1. Get a list of Computer objects.

    REST URL:

    http://localhost:5000/api/v4/computers?limit=3&offset=2&orderby=id
    

    Description:

    Returns the list of three Computer objects (limit=3) starting from the 3rd row (offset=2) of the database table. The list will be ordered by ascending values of id.

    Response:

    {
      "data": {
        "computers": [
          {
            "description": "Alpha Computer",
            "hostname": "alpha.aiida.net",
            "id": 3,
            "name": "Alpha",
            "scheduler_type": "core.slurm",
            "transport_type": "core.ssh",
            "uuid": "9b5c84bb-4575-4fbe-b18c-b23fc30ec55e"
          },
          {
            "description": "Beta Computer",
            "hostname": "beta.aiida.net",
            "id": 4,
            "name": "Beta",
            "scheduler_type": "core.slurm",
            "transport_type": "core.ssh",
            "uuid": "5d490d77-638d-4d4b-8288-722f930783c8"
          },
          {
            "description": "Gamma Computer",
            "hostname": "gamma.aiida.net",
            "id": 5,
            "name": "Gamma",
            "scheduler_type": "core.slurm",
            "transport_type": "core.ssh",
            "uuid": "7a0c3ff9-1caf-405c-8e89-2369cf91b634"
          }
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/computers",
      "query_string": "limit=3&offset=2&orderby=id",
      "resource_type": "computers",
      "url": "http://localhost:5000/api/v4/computers?limit=3&offset=2&orderby=id",
      "url_root": "http://localhost:5000/"
    }
    
  2. Get details of a single Computer object:

    REST URL:

    http://localhost:5000/api/v4/computers/5d490d77
    

    Description:

    Returns the details of the Computer object uuid="5d490d77-638d...".

    Response:

    {
      "data": {
        "computers": [
          {
            "description": "Beta Computer",
            "hostname": "beta.aiida.net",
            "id": 4,
            "name": "Beta",
            "scheduler_type": "core.slurm",
            "transport_type": "core.ssh",
            "uuid": "5d490d77-638d-4d4b-8288-722f930783c8"
          }
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/computers/5d490d77",
      "query_string": "",
      "resource_type": "computers",
      "url": "http://localhost:5000/api/v4/computers/5d490d77",
      "url_root": "http://localhost:5000/"
    }
    

Users

  1. Getting a list of the User s

    REST URL:

    http://localhost:5000/api/v4/users/
    

    Description:

    Returns a list of all the User objects.

    Response:

    {
      "data": {
        "users": [
          {
            "first_name": "AiiDA",
            "id": 1,
            "institution": "",
            "last_name": "Daemon"
          },
          {
            "first_name": "Gengis",
            "id": 2,
            "institution": "",
            "last_name": "Khan"
          }
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/users/",
      "query_string": "",
      "resource_type": "users",
      "url": "http://localhost:5000/api/v4/users/",
      "url_root": "http://localhost:5000/"
    }
    
  2. Getting a list of User s whose first name starts with a given string

    REST URL:

    http://localhost:5000/api/v4/users/?first_name=ilike="aii%"
    

    Description:

    Returns a lists of the User objects whose first name starts with "aii", regardless the case of the characters.

    Response:

    {
      "data": {
        "users": [
          {
            "first_name": "AiiDA",
            "id": 1,
            "institution": "",
            "last_name": "Daemon"
          }
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/users/",
      "query_string": "first_name=ilike=%22aii%%22",
      "resource_type": "users",
      "url": "http://localhost:5000/api/v4/users/?first_name=ilike=\"aii%\"",
      "url_root": "http://localhost:5000/"
    }
    

Groups

  1. Getting a list of Group s

    REST URL:

    http://localhost:5000/api/v4/groups/?limit=10&orderby=-user_id
    

    Description:

    Returns the list of ten Group objects (limit=10) starting from the 1st row of the database table (offset=0) and the list will be ordered by user_id in descending order.

    Response:

    {
      "data": {
        "groups": [
          {
            "description": "",
            "id": 104,
            "label": "SSSP_new_phonons_0p002",
            "type_string": "",
            "user_id": 2,
            "uuid": "7c0e0744-8549-4eea-b1b8-e7207c18de32"
          },
          {
            "description": "",
            "id": 102,
            "label": "SSSP_cubic_old_phonons_0p025",
            "type_string": "",
            "user_id": 1,
            "uuid": "c4e22134-495d-4779-9259-6192fcaec510"
          },
          ...
    
        ]
      },
      "id": null,
      "method": "GET",
      "path": "/api/v4/groups/",
      "query_string": "limit=10&orderby=-user_id",
      "resource_type": "groups",
      "url": "http://localhost:5000/api/v4/groups/?limit=10&orderby=-user_id",
      "url_root": "http://localhost:5000/"
    }
    
  2. Getting the details of a specific group

    REST URL:

    http://localhost:5000/api/v4/groups/a6e5b
    

    Description:

    Returns the details of the Group object with uuid="a6e5b...".

    Response:

    {
      "data": {
        "groups": [
          {
            "description": "GBRV US pseudos, version 1.2",
            "id": 23,
            "label": "GBRV_1.2",
            "type_string": "data.core.upf.family",
            "user_email": "aiida@theossrv5.epfl.ch",
            "user_id": 2,
            "uuid": "a6e5b6c6-9d47-445b-bfea-024cf8333c55"
          }
        ]
      },
      "id": "a6e5b,
      "method": "GET",
      "path": "/api/v4/groups/a6e5b",
      "query_string": "",
      "resource_type": "groups",
      "url": "http://localhost:5000/api/v4/groups/a6e5b",
      "url_root": "http://localhost:5000/"
    }
    

Querybuilder

REST URL:

http://localhost:5000/api/v4/querybuilder

Description:

Posts a query to the database. The content of the query is passed in a attached JSON file.

To use this endpoint, you need a http operator that allows to pass attachments. We will demonstrate two options, the HTTPie (to use in the terminal) and the python library Requests (to use in python).

Option 1: HTTPie

Install HTTPie by typing in the terminal:

$ pip install httpie

Then execute the REST API call with

$ http localhost:5000/api/v4/querybuilder < my_query.json

where my_query.json is the file containing the query dictionary of in the json format.

Response:

{
    "data": {
        "Code_1": [
            {
                "attributes": {
                    "append_text": " ",
                    "input_plugin": "quantumespresso.ph",
                    "is_local": false,
                    "prepend_text": "ulimit -s unlimited",
                    "remote_exec_path": "/home/ubuntu/codes/q-e/bin/ph.x"
                },
                "ctime": "Wed, 16 Dec 2020 11:50:03 GMT",
                "dbcomputer_id": 1,
                "description": "phonon quantum_espresso v6.6",
                "extras": {
                    "_aiida_hash": "045368af9cfeafa6fe3b0c6707e71b85cbef4fec55514ad0068c3ff19193e11f",
                    "hidden": false
                },
                "full_type": "data.code.Code.|",
                "id": 3428,
                "label": "q-e_6.6_ph",
                "mtime": "Wed, 16 Dec 2020 11:50:03 GMT",
                "node_type": "data.code.Code.",
                "process_type": null,
                "user_id": 1,
                "uuid": "7565cf2a-8219-4c2b-bbae-9c6cd3d95aa2"
            },
            {
                "attributes": {
                    "append_text": " ",
                    "input_plugin": "quantumespresso.pp",
                    "is_local": false,
                    "prepend_text": "ulimit -s unlimited",
                    "remote_exec_path": "/home/ubuntu/codes/q-e/bin/pp.x"
                },
                "ctime": "Mon, 14 Dec 2020 16:44:20 GMT",
                "dbcomputer_id": 1,
                "description": "postproc quantum_espresso v6.6",
                "extras": {
                    "_aiida_hash": "1dca299bb587e002ac7aa745b5fd0b8893105dc0a16acefdfbc6188637dad05f",
                    "hidden": false
                },
                "full_type": "data.code.Code.|",
                "id": 1822,
                "label": "q-e_6.6_pp",
                "mtime": "Mon, 14 Dec 2020 16:44:20 GMT",
                "node_type": "data.code.Code.",
                "process_type": null,
                "user_id": 1,
                "uuid": "a1b0530d-1a8d-413c-a4bd-af79868926c8"
            },
            {
                "attributes": {
                    "append_text": " ",
                    "input_plugin": "quantumespresso.pw",
                    "is_local": false,
                    "prepend_text": "ulimit -s unlimited",
                    "remote_exec_path": "/home/ubuntu/codes/q-e/bin/pw.x"
                },
                "ctime": "Thu, 19 Nov 2020 14:38:42 GMT",
                "dbcomputer_id": 1,
                "description": "quantum_espresso v6.6",
                "extras": {
                    "_aiida_hash": "e714b9e79656a0cf1c24d19a92f3553c3052d103b4f5b25bd2ae89581cb4886e",
                    "hidden": false
                },
                "full_type": "data.code.Code.|",
                "id": 1,
                "label": "q-e_6.6_pw",
                "mtime": "Thu, 19 Nov 2020 14:38:42 GMT",
                "node_type": "data.code.Code.",
                "process_type": null,
                "user_id": 1,
                "uuid": "e48ec85b-3034-435b-ac96-d5ba37df393e"
            }
        ]
    },
    "method": "POST",
    "path": "/api/v4/querybuilder",
    "query_string": "",
    "resource_type": "QueryBuilder",
    "url": "http://localhost:5000/api/v4/querybuilder",
    "url_root": "http://localhost:5000/"
}

The easiest way to construct the query json file is by using the QueryBuilder from AiiDA as we will demonstrate next. Open a verdi shell section:

$ verdi shell

Build your query and save it in a file:

In [1]: qb = QueryBuilder()

In [2]: qb.append(Code)
Out[2]: <aiida.orm.querybuilder.QueryBuilder at 0x7f2bbeedd700>

In [3]: qb_dict = qb.queryhelp

In [4]: import json

In [5]: with open('my_query.json', 'w') as file:
  ...:     json.dump(qb_dict, file)

Check the content of the my_query.json:

{
  "path": [
    {
      "entity_type": "data.code.Code.",
      "tag": "Code_1",
      "joining_keyword": null,
      "joining_value": null,
      "outerjoin": false,
      "edge_tag": null
    }
  ],
  "filters": {
    "Code_1": {
      "node_type": {
        "like": "data.code.%"
      }
    }
  },
  "project": {
    "Code_1": []
  },
  "order_by": {},
  "limit": null,
  "offset": null
}

Option 2: Resquests library (all python approach)

Here is a short example on how to do it in python:

from aiida.orm import QueryBuilder, Code
from aiida import load_profile
import requests

load_profile('my_profile')

qb = QueryBuilder()
qb.append(Code)

qb_dict = qb.queryhelp

response = requests.post('http://localhost:5000/api/v4/querybuilder/', json=qb_dict)

response.json()

One should then have the same response as before.

Filtering results

The filter query string is formed by one or more fields, separated by the special character &.

Each field has the form (key)(operator)(value).

Note

Fields can only contain alphanumeric characters plus _, and the first character cannot be a number (similar to Python variable names).

Note

In the following id is a synonym for the PK used in other sections of the documentation.

Filter keys

Unique filters can be specified only once in a query string. All of them must be followed by the operator =.

Table 1 Unique filters

Filter key

Description

limit

Number of results (integer).

offset

Skips the first offset results (integer).

perpage

How many results to show per page (integer).

orderby

+<property> for ascending order and -<property> for descending order (<property defaults to ascending). Ascending (descending) order for strings corresponds to alphabetical (reverse-alphabetical) order, whereas for datetime objects it corresponds to chronological (reverse-chronological) order. Examples:

http://localhost:5000/api/v4/computers?orderby=+id
http://localhost:5000/api/v4/computers?orderby=+name
http://localhost:5000/api/v4/computers?orderby=-uuid

attributes_filter

A comma-separated list of attributes to return. Use together with attributes=true. Available in the endpoints /contents/attributes and /nodes. Example:

http://localhost:5000/api/v4/nodes/4fb10ef1/contents/attributes?attributes_filter=append_text,prepend_text

extras_filter

Similar to attributes_filter but for extras. It is used in the endpoints /contents/extras and /nodes.

attributes

Pass true in order to return attributes in the /nodes endpoint (excluded by default).

extras

Pass true in order to return extras in the /nodes endpoint (excluded by default).

download_format

to specify download format in /download endpoint.

download

in /download endpoint, if download=false it displays the content in the browser instead of downloading a file.

filename

this filter is used to pass file name in /repo/list and /repo/contents endpoint.

tree_in_limit

specifies the limit on tree incoming nodes.

tree_out_limit

specifies the limit on tree outgoing nodes.

Regular filters can be compounded, requiring all specified filters to apply.

Table 2 Regular filters

Filter key

Value type

Supported resources

attributes

string

nodes

ctime

datetime

nodes

description

string

computers, groups, nodes

email *

string

users

first_name

string

users

full_type

string

nodes

hostname

string

computers

id

integer

users, computers, groups, nodes

institution

string

users

label

string

groups, nodes

last_name

string

users

mtime

datetime

nodes

name

string

computers

node_type

string

nodes

scheduler_type

string

computers

transport_type

string

computers

type_string

string

groups

user_id

integer

groups

uuid

string

computers, groups, nodes

* Key filtered out in response of the /users/ endpoint privacy reasons.

Note

Node types are specified by a string that defines their position in the AiiDA source tree, ending with a dot. Examples:

  • node_type="data.core.code.Code." selects only objects of type Code.

  • node_type="data.core.remote.RemoteData." selects only objects of type RemoteData.

Note

When using the links/incoming (links/outgoing) endpoints in combination with one or more filters, the filters are applied to the incoming (outgoing) nodes of the selected id. For example, the request:

http://localhost:5000/api/v4/nodes/a67fba41/links/outgoing?full_type="data.core.dict.Dict.|"

would first search for the outgoing of the node with uuid starting with “a67fba41” and then select only those nodes of full_type data.core.core.dict.Dict.|.

Filter operators

The operators supported by a specific filter key are uniquely determined by the value type associated with that key.

For example, a key that requires a boolean value admits only the identity operator =, whereas an integer value enables the usage of the comparison operators =, <, <=, >, >= plus the membership operator =in=:

Table 3 Filter operators

Operator

Meaning

Accepted value types

=

identity

integers, strings, bool, datetime

>

greater than

integers, strings, datetime

<

less than

integers, strings, datetime

>=

greater than or equal to

integers, strings, datetime

<=

less than or equal to

integers, strings, datetime

=like=

pattern matching

strings

=ilike=

case-insensitive pattern matching

strings

=in=

identity with one element of a list

integers, strings, datetime

Pattern matching

The pattern matching operators =like= and =ilike= must be followed by the pattern definition, namely, a string where two characters assume special meaning:

  1. % is used to replace an arbitrary sequence of characters, including no characters.

  2. _ is used to replace one or zero characters.

Note

When special characters are required verbatim, escape them by pre-pending a backslash \.

Table 4 Pattern matching with =like= and =ilike=

Filter

Matches

Doesn’t match

name=like="a%d_"

“aiida”

“AiiDA”

name=ilike="a%d_"

“aiida”, “AiiDA”

name=like="a_d_"

“aiida”

name=like="aii%d_a"

“aiida”

uuid=like="cdfd48%"

“cdfd48f9-7ed2-4969-ba06-09c752b83d2”

description=like="This calculation is %\% useful"

“This calculation is 100% useful”

Membership

The membership operator =in= has to be followed by a comma-separated list of values of the same type. The condition is fulfilled if the column value of an object is an element of the list.

Examples:

http://localhost:5000/api/v4/nodes?id=in=45,56,78
http://localhost:5000/api/v4/computers/?scheduler_type=in="core.slurm","core.pbs"

Comparison

The comparison operators <, >, <=, >= assume natural ordering for integers, (case-insensitive) alphabetical ordering for strings, and chronological ordering for datetime values.

Examples:

  • http://localhost:5000/api/v4/nodes?id>578 selects the nodes having an id larger than 578.

  • http://localhost:5000/api/v4/users/?last_name<="m" selects only the users whose last name begins with a character in the range [a-m].

Filter value types

Filter values should be specified as follows:

Table 5 Filter value types

Value type

Description

bool

Either true or false (lower case).

datetime

Datetime objects expressed in the format (DATE)T(TIME)(SHIFT) where (SHIFT) is the time difference with respect to the UTC time. This is required to avoid any problem arising from comparing datetime values expressed in different time zones. The formats of each field are:

  1. YYYY-MM-DD for (DATE) (mandatory).

  2. HH:MM:SS for (TIME) (optional). The formats HH and HH:MM are supported too.

  3. +/-HH:MM for (SHIFT) (optional, if present requires (TIME) to be specified). The format +/-HH is allowed too. If no shift is specified UTC time is assumed. The shift format follows the general convention that eastern (western) shifts are positive (negative). The API is unaware of daylight saving times so the user is required to adjust the shift to take them into account.

This format is ISO-8601 compliant. Note that date and time fields have to be separated by the character T. Examples:

http://localhost:5000/api/v4/nodes?ctime>2019-04-23T05:45+03:45
http://localhost:5000/api/v4/nodes?ctime<2019-04-23T05:45
http://localhost:5000/api/v4/nodes?mtime>=2019-04-23

integer

Positive integer numbers.

string

Text enclosed in double quotes. If the string contains double quotes those have to be escaped as "" (two double quotes). Note that in the unlikely occurrence of a sequence of double quotes you will have to escape it by writing twice as many double quotes.