v0.16.3

Minor updates:

• Update to optimade v0.13.2 (#219).

v0.16.2

Minor updates:

• Use optimade v0.13.1, which ups the OPTIMADE API version to v1.0.1 (#218).

Developer updates:

• Update tqdm (#218).

v0.16.1

Fixes:

• Fix setting log level via the environment variable AIIDA_OPTIMADE_LOG_LEVEL (#215).

v0.16.0

Major changes:

• Update species.mass field to new value for OPTIMADE API v1.0.1-develop (#213).
  The value is now a list of floats that should match up with the elemental mass in a.m.u. from the species.chemical_symbols list. In order to be compliant, species.mass is now either a list with one or two (in the case of a vacancy) value(s) or None.
• Update to optimade v0.13.0 (#213).

Minor and development changes:

• Use while instead of if for removing end-of-line URL slashes (/) (#213).
• Properly report exceptions and errors for CLI commands calc and init (#213).
• Update README with instructions for testing the MongoDB backend (#213).
• Use complete path imports from aiida (AiiDA-Core) instead of wildcard importing from aiida.orm (#213).
• Properly test and cover code for initializing structures with partial occupancy (#213).
• Update various dependencies (#214).

v0.15.0

Major changes:

• Allow usage of MongoDB instead of AiiDA (and PostgreSQL) (#204).
  With this change, one can run aiida-optimade init --mongo and initialize an AiiDA server and instead of storing the calculated OPTIMADE fields in each Node's extras, they will be stored as a document in a MongoDB database collection, along with other relevant fields for completeness. This makes it possible to serve very large, preferrably static, AiiDA DBs with much greater response speeds and utilizes the MongoDB backend setup and configuration already implemented in the upstream optimade package.

Development updates:

• Use Python 3.8 and clean up Dockerfile (#199, #204).
• Update dependencies, ensuring supporting numpy for the supported Python versions (#203)
• Update invoke tasks to support new docker-compose and server config files introduced through #204 (#205).

v0.14.1

Changes:

• aiida-optimade calc now only calculates the passed fields (#198).
  This is true also if a field is requested, which is not calculated for some Nodes.

Fixes:

• Ensure the database is not touched for regular requests (#198).

v0.14.0

Major changes

• Only use a single retrieval query for similar requests (#191).
  When the server is running after an initial query, and the same request is repeated (similar filter, page_limit, page_offset) there will only be a single AiiDA QueryBuilder invocation, where there used to be up to 4 separate invocations.

Development updates

• Update dependencies (#187, #190, #192, #195).
• Fine-tune CI (#186, #191).

v0.13.1

Changes:

• Update AiiDA config template to the latest version (v4) (#185).
• Don't use an AiiDA CalcFunction to convert a CifData to StructureData during the initialization / calculation of OPTIMADE fields for CifData (#185, @giovannipizzi).
  Instead the functionality is copy-pasted from AiiDA-Core and optimized for speed.

v0.13.0

Major changes:

• CifData support (#183).
  AiiDA-OPTIMADE will now serve both StructureData and CifData Nodes from an AiiDA database.
  For now, the CifData Nodes will be converted to StructureData via pymatgen (new dependency) and the OPTIMADE fields are calculated from there. This will result in loading each Node, making the initialization quite slow for CifData Nodes. This will be optimized in the future.

Other updates:

• Update dependencies, now supporting AiiDA v1.5.2 and OPTIMADE Python tools v0.12.5.

v0.12.0

Changes:

• Update to AiiDA v1.5.0 (#158).
• Store all float values as hex strings in the AiiDA Node's extra to ensure accuracy (#162).
  For a more in-depth explanation of this choice, see the commit message for 4ce308b.
  Note: This fixes the long-standing issue of elements_ratios not being supported for querying.

OPTIMADE compliance:

• Ensure provider-specific fields are excluded if not included in the response_fields query parameter value (#159).
• Ensure fields are always shown if explicitly requested via the response_fields query parameter (even if the value is null) (#162).

Developer updates:

• Use the latest optimade version for the validator action in the docker CI (#162).
• Update tests for aiida-optimade calc and improve printed output (#163).