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Introduce roles for files related to calculations #523

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Introduce roles for files related to calculations #523

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9b034fc
Describe the roles of files related to calculations.
merkys Jun 11, 2024
c58a77d
Slight rewrite of the proposal for calculation relationships with files.
merkys Jun 12, 2024
08f646e
Merge branch 'develop' into file-roles
merkys Jun 12, 2024
60f51dd
Update optimade.rst
merkys Jun 12, 2024
109d814
Update optimade.rst
merkys Jun 12, 2024
6689c1b
Update optimade.rst
merkys Jun 12, 2024
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6 changes: 6 additions & 0 deletions optimade.rst
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Expand Up @@ -3533,6 +3533,12 @@ Calculations Entries
--------------------

The :entry:`calculations` entries have the properties described above in section `Properties Used by Multiple Entry Types`_.
Related :entry:`files` entries specified as relationships (as described in section `Relationships`_) list files used or produced by a calculation.
They MAY be defined as either input or output files by the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object.
The allowed values are :val:`input` for input files and :val:`output` for output files.
If the :field:`role` field is not provided or the value is set to :val:`null`, a default role SHOULD NOT be assumed.
It is RECOMMENDED to order the output files in the list of calculation's relationships in a way that prioritizes the files most likely to contain details which could be used to automatically analyze the performed calculation.
Such an approach minimizes the number of calculation output files that need to be analyzed to possibly identify the code, type and parameters of the performed calculation.

References Entries
------------------
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