Files endpoint

optimade.rst

@@ -2404,6 +2404,165 @@ Example:
       }
     }
 
+Files Entries
+-------------
+
+The :entry:`files` entries describe files.
+The following properties are used to do so:
+
+url
+~~~
+
+- **Description**: The URL to get the contents of a file.
+- **Type**: string
+- **Requirements/Conventions**:
+
+  - **Support**: MUST be supported by all implementations, MUST NOT be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - **Response**: REQUIRED in the response.
+  - The URL MUST point to the actual contents of a file (i.e. byte stream), not an intermediate (preview) representation.
+    For example, if referring to a file on GitHub, a link should point to raw contents.
+
+- **Examples**:
+
+  - :val:`"https://example.org/files/cifs/1000000.cif"`
+
+url\_stable\_until
+~~~~~~~~~~~~~~~~~~
+
+- **Description**: Point in time until which the URL in `url` is guaranteed to stay stable.
+- **Type**: timestamp
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - :val:`null` means that there is no stability guarantee for the URL in `url`.
+    Indefinite support could be communicated by providing a date sufficiently far in the future, for example, :val:`9999-12-31`.
+
+name
+~~~~
+
+- **Description**: Base name of a file.
+- **Type**: string
+- **Requirements/Conventions**:
+
+  - **Support**: MUST be supported by all implementations, MUST NOT be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - File name extension is an integral part of a file name and, if available, MUST be included.
+
+- **Examples**:
+
+  - :val:`"1000000.cif"`
+
+size
+~~~~
+
+- **Description**: Size of a file in bytes.
+- **Type**: integer
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - If provided, it MUST be guaranteed that either exact size of a file is given or its upper bound.
+    This way if a client reserves a static buffer or truncates the download stream after this many bytes the whole file would be received.
+    Such provision is included to allow the providers to serve on-the-fly compressed files.
+
+media\_type
+~~~~~~~~~~~
+
+- **Description**: Media type identifier for a file as per `RFC 6838 Media Type Specifications and Registration Procedures <https://datatracker.ietf.org/doc/html/rfc6838>`__.
+- **Type**: string
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+
+- **Examples**:
+
+  - :val:`"chemical/x-cif"`
+
+version
+~~~~~~~
+
+- **Description**: Version information of a file (e.g. commit, revision, timestamp).
+- **Type**: string
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - If provided, it MUST be guaranteed that file contents pertaining to the same combination of :field:`id` and :field:`version` are the same.
+
+modification\_timestamp
+~~~~~~~~~~~~~~~~~~~~~~~
+
+- **Description**: Timestamp of the last modification of file contents.
+  A modification is understood as an addition, change or deletion of one or more bytes, resulting in file contents different from the previous.
+- **Type**: timestamp
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - Timestamps of subsequent file modifications SHOULD be increasing (not earlier than previous timestamps).
+
+description
+~~~~~~~~~~~
+
+- **Description**: Free-form description of a file.
+- **Type**: string
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+
+- **Examples**:
+
+  - :val:`"POSCAR format file"`
+
+checksums
+~~~~~~~~~
+
+* **Description**: Dictionary providing checksums of file contents.
+* **Type**: dictionary with keys identifying checksum functions and values (strings) giving the actual checksums
+* **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - Supported dictionary keys: :property:`md5`, :property:`sha1`, :property:`sha224`, :property:`sha256`, :property:`sha384`, :property:`sha512`.
+    Checksums outside this list MAY be used, but their names MUST be prefixed by database-provider-specific namespace prefix (see appendix `Database-Provider-Specific Namespace Prefixes`_).
+
+atime
+~~~~~
+
+- **Description**: Time of last access of a file as per POSIX standard.
+- **Type**: timestamp
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+
+ctime
+~~~~~
+
+- **Description**: Time of last status change of a file as per POSIX standard.
+- **Type**: timestamp
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+
+mtime
+~~~~~
+
+- **Description**: Time of last modification of a file as per POSIX standard.
+- **Type**: timestamp
+- **Requirements/Conventions**:
+
+  - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`.
+  - **Query**: Support for queries on this property is OPTIONAL.
+  - It should be noted that the values of :field:`last_modified`, :field:`modification_timestamp` and :field:`mtime` do not necessary match.
+    :field:`last_modified` pertains to the modification of the OPTIMADE metadata, :field:`modification_timestamp` pertains to file contents and :field:`mtime` pertains to the modification of the file (not necessary changing its contents).
+    For example, appending an empty string to a file would result in the change of :field:`mtime` in some operating systems, but this would not be deemed as a modification of its contents.
+
 Database-Provider-Specific Entry Types
 --------------------------------------
 
@@ -2495,6 +2654,40 @@ Relationships with calculations MAY be used to indicate provenance where a struc
 
     At the moment the database providers are suggested to extend their API the way they choose, always using their database-provider-specific prefix in non-standardized fields.
 
+Files
+~~~~~
+
+Relationships with files may be used to relate an entry with any number of :entry:`files` entries.
+
+.. code:: jsonc
+
+    {
+      "data": {
+        "type": "structures",
+        "id": "example.db:structs:1234",
+        "attributes": {
+          "chemical_formula_descriptive": "H2O"
+        },
+        "relationships": {
+          "files": {
+            "data": [
+              { "type": "files", "id": "example.db:files:1234" }
+            ]
+          }
+        }
+      },
+      "included": [
+        {
+          "type": "files",
+          "id": "example.db:files:1234",
+          "attributes": {
+            "media_type": "chemical/x-cif",
+            "url": "https://example.org/files/cifs/1234.cif"
+          }
+        }
+      ]
+    }
+
 Appendices
 ==========