v0.19.3

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v0.19.3 (2022-09-06)

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Implemented enhancements:

• Set correct meta->schema value automatically #1323 (ml-evs)

Merged pull requests:

• Pin requirements in CD release workflows #1324 (ml-evs)

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v0.19.2

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v0.19.2 (2022-09-05)

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Fixed bugs:

• Wrong fractional particle positions in test #1232

Closed issues:

• If nperiodic_dimensions=2 the structure adapter can only properly convert it to ase #1212

Merged pull requests:

• Bugfix validator so next links are followed the correct number of times #1318 (JPBergsma)
• Use proper type hint for griffe 0.22 compatibility #1313 (JPBergsma)
• Remove incorrect default value for page_number query parameter #1303 (ml-evs)
• Adapters now also return lattice information for structures that are periodic in 1 or 2 dimensions. #1233 (JPBergsma)

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v0.19.1

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v0.19.1 (2022-08-12)

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Implemented enhancements:

• Add from_pymatgen structure adapter method and concept of ingesters #1296 (ml-evs)
• Add lru_cache to many mapper properties #1245 (ml-evs)

Merged pull requests:

• Use animated SVG logo for optimade-python-tools landing page #1297 (ml-evs)

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v0.19.0

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v0.19.0 (2022-07-18)

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This minor release includes several usability improvements for the server and client arising from the OPTIMADE workshop.
This release also drops support for Python 3.7, which should allow us to streamline our dependencies going forward.

Implemented enhancements:

• Support for Elasticsearch v7 #1216 (markus1978)

Fixed bugs:

• Landing page not loading #1256
• Config values are not cached by @classproperty #1219
• Prevent internal validator errors when entries are missing ID/type #1273 (ml-evs)
• Improve error handling for client when updating provider list #1222 (ml-evs)

Closed issues:

• Internal validator failures #1272
• Use versioned Dockerfiles for CI services to allow dependabot to update them #1241
• Wrong links to available endpoints #1214
• The validator should check for meta->schema #1209
• Add configurable meta->schemas field to reference server #1208

Merged pull requests:

• Bump providers from fb05359 to a92e5bc #1267 (dependabot[bot])
• Add schema parameter when calling meta_values in landing.py #1257 (JPBergsma)
• Update lark dependency to new name #1231 (ml-evs)
• Use Python 3.10 instead of 3.7 in installation instructions #1229 (JPBergsma)
• Optimisation: do not re-access mapper properties inside the request loop #1223 (ml-evs)
• Add meta->schema validation warning #1211 (ml-evs)
• Add configurable schema_url and index_schema_url options #1210 (ml-evs)
• Drop support for Python 3.7 #1179 (ml-evs)

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v0.18.0

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v0.18.0 (2022-05-29)

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This is a feature release that includes the new optimade.client.OptimadeClient class, a client capable asynchronously querying multiple OPTIMADE APIs simultaneously.
It also contains a patch for the OPTIMADE models that allows them to be used with more recent FastAPI versions without breaking OpenAPI 3.0 compatibility.
Other changes can be found below.

Implemented enhancements:

• The validator should use a custom User-Agent header #1187
• Suggestion to include an OPTIMADE python API client #932
• Implementation of an OPTIMADE client #1154 (ml-evs)

Fixed bugs:

• OptimadeClient crashes if an index meta-database is down #1196
• Catch connection errors when populating client database list #1197 (ml-evs)

Merged pull requests:

• Add a clearer error message on when trying to use client with missing deps #1200 (ml-evs)
• Use a custom User-Agent with validator #1189 (ml-evs)
• Syntactic tweaks to models and schemas for compatibility with fastapi>0.66 #1131 (ml-evs)

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v0.17.2

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v0.17.2 (2022-05-21)

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This release includes improvements to the validator to catch more cases where OPTIMADE APIs are only partially implemented.
Previously, APIs that did not support filtering, pagination or limiting response fields at all (i.e., the query parameter is simply ignored) would pass most validation tests erroneously in some unlucky situations (#1180).

Fixed bugs:

• Server validation incorrectly passes with various unimplemented features #1180

Merged pull requests:

• Harden validator for partially implemented APIs #1181 (ml-evs)

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v0.17.1

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v0.17.1 (2022-05-18)

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This patch release adds a pre-built Docker container for the reference server to the GitHub Container Registry (GHCR) and a series of Deployment instructions in the online documentation.

The image can be easily pulled from GHCR with:

docker pull ghcr.io/materials-consortia/optimade

Implemented enhancements:

• Release a container (Docker) image for developers #1111

Closed issues:

• Issues with GH Changelog updater (secondary usage API requests) #976

Merged pull requests:

• Don't use env context for step #1178 (CasperWA)
• Docker image for optimade on ghcr.io #1171 (CasperWA)

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v0.17.0

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v0.17.0 (2022-05-10)

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This minor release contains fixes recommended for those deploying the optimade-python-tools reference server:

• The meta->data_returned field was previously incorrect when using the MongoDB backend.
• Incoming URL query parameters are now validated against the provided query parameters class (if using custom query parameters, this class should be extended or the parameters should use your registered provider prefix). This functionality can be disabled with the validate_query_parameters config option.
• The results of some queries were not reversible with MongoDB (e.g., nelements != 2 vs 2 != nelements); this has now been fixed.

Implemented enhancements:

• Add server check for typos in query parameters #1120
• Improve handling of MongoDB ObjectIDs as OPTIMADE immutable_id #1142 (ml-evs)
• Add support for number-based pagination #1139 (JPBergsma)
• Added option to validate incoming URL query parameters #1122 (JPBergsma)

Fixed bugs:

• meta->data_returned is incorrect for paginated results with MongoDB #1140
• Queries with the form: 'value != prop' return entries where 'prop == None' #1133
• Test on Queries on single structures fail with the check_response function. #1125
• Fix incorrect meta->data_returned for paginated results with MongoDB #1141 (ml-evs)
• Fix cases where comparison first and property first queries did not match #1134 (JPBergsma)

Closed issues:

• Raise error/warning when using unsupported pagination method #1132
• Add missing documentation for serving custom query params and fields #1123

Merged pull requests:

• Use GitHub Actions for Heroku deployment #1165 (ml-evs)
• Add docs for custom provider fields and query parameters #1164 (ml-evs)
• Add deprecation warning for Python 3.7 #1157 (ml-evs)
• Added way to specify unsupported query parameters and provide a warning #1136 (ml-evs)
• Adjusted check_response so it can also handle single entries. #1130 (JPBergsma)
• Corrected link in Install.MD #1124 (JPBergsma)

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v0.16.12

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v0.16.12 (2022-03-23)

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Implemented enhancements:

• Allow provider field descriptions to be provided in the config #1095
• Make structure adapters infer species from species_at_sites when missing #1103 (ml-evs)
• Moving and adding some utilities for client code #589 (ml-evs)

Merged pull requests:

• Allow specification of provider field descriptions/units etc. in config file #1096 (ml-evs)

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v0.16.11

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v0.16.11 (2022-03-03)

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Merged pull requests:

• Remove Jinja dependency for landing page generation #1082 (ml-evs)

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