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Recent Releases of optimade-python-tools

optimade-python-tools - v1.3.0

What's Changed

  • Use PEP 639 SPDX license in pyproject by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2269
  • Quote package name + extra in installation instructions by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2272
  • Add id and type to entry info response for OPTIMADE v1.2+ by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2287
  • Allow the first page of MongoDB results to very slowly return a proper count by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2253

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v1.2.4...v1.3.0

Scientific Software - Peer-reviewed - Python
Published by ml-evs 10 months ago

optimade-python-tools - v1.2.4

Changelog

v1.2.4 (2025-03-21)

Full Changelog

Fixed bugs:

  • Division by zero errors with version 1.2.3 #2254
  • Fix divide by zero when no data is returned #2255 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 1 year ago

optimade-python-tools - v1.2.3

Changelog

v1.2.3 (2025-03-20)

Full Changelog

Users of the OptimadeClient are recommended to install this update.

This release fixes a nasty issue with the client that can cause it to hang infinitely when an malformed OPTIMADE API continues to return next_url with no additional data (thanks to @mehmetgiritli for the report and fix!) It also reduces the default MongoDB timeout when counting how many results are in a filter. As this count is performed for every page of queries, the previous high timeout could effectively set a minimum response time of 5 seconds. Issue #2251 tracks future improvements to this behaviour.

Fixed bugs:

  • Client can be forced into infinite loop by bad API responses #2249
  • Expand infinite loop fix to have hardcoded guard rail #2250 (@ml-evs)
  • Stop pagination when last response contains no data #2248 (@mehmetgiritli)

Closed issues:

  • Can I use the optimade JSON serialization to store ASE atoms? #2246

Merged pull requests:

  • Drastically reduce the default Mongo count timeout #2247 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 1 year ago

optimade-python-tools - v1.2.2

Changelog

v1.2.2 (2025-03-16)

Full Changelog

Fixed bugs:

  • Unable to create filters with "+" in nested property name #2182

Merged pull requests:

  • Use 1.2 grammar by default and relax rules on nested fields #2242 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 1 year ago

optimade-python-tools - v.1.2.1

Changelog

v1.2.1 (2025-03-06)

Full Changelog

Fixed bugs:

  • update_openapijson invoke task is not idempotent #1429
  • anyOf, allOf, etc. in /info/{entry_type} endpoints #775
  • API does not return milliseconds in datetimes even when present in underlying data #606
  • CheckWronglyVersionedBaseUrls middleware not working for Dockerized servers #520

Closed issues:

  • Support new meta->request_delay field #1418
  • Support request_delay meta value in client #1247

Merged pull requests:

  • Add remaining symmetry group fields (Hall, HM symbols, IT number) #2240 (@ml-evs)
  • Add support for request_delay in client and server #2237 (@ml-evs)
  • Add support for space_group_symmetry_operations_xyz #2236 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 1 year ago

optimade-python-tools - v1.2.0

Changelog

v1.2.0 (2025-02-25)

Full Changelog

This v1.2.0 release is coincidentally the first to support some features from OPTIMADE v1.2.0, namely the specification of licenses. Support for other 1.2 fields (e.g., symmetry, partial data etc.) will come in future releases based on demand. As the optimade.__api_version__ has been bumped, servers running optimade-python-tools will now have versioned endpoints for /v1 and /v1.2, but not /v1.1. For now, only one OPTIMADE API version is targeted by each optimade-python-tools version, as listed in the README. If you need any changes backported to the v1.1.x branch, please raise an issue.

Fixed bugs:

  • Retain next_url value in responses from OptimadeClient #2233 (@mehmetgiritli)

Closed issues:

  • I #2225
  • Ability to dynamically skip erroneous entries #2166

Merged pull requests:

  • Allow overriding request URL in OptimadeClient #2234 (@mehmetgiritli)
  • Add configurable license and available_licenses info fields #2224 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.11

Changelog

v1.1.11 (2025-02-07)

Full Changelog

Closed issues:

  • Overzealous validation of disordered structures #2221
  • Support for specifying database licenses #1254

Merged pull requests:

  • Add config option exit_after_insert to exit API after inserting data #2223 (@ml-evs)
  • Remove overly strict validation of disordered structures #2222 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.10

v1.1.10 (2025-01-27)

Full Changelog

Merged pull requests:

  • Make sure any relationships or links are ingested when consuming JSONL #2212 (@ml-evs)
  • [pre-commit.ci] pre-commit autoupdate #2193 (@pre-commit-ci[bot])
  • Bump codecov/codecov-action from 4 to 5 in the github-actions group #2181 (@dependabot[bot])

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.9

Changelog

v1.1.9 (2025-01-04)

Full Changelog

Fixed bugs:

  • Fix issue with mongodb+srv:// URIs #2205 (@ml-evs)

Closed issues:

  • aligning mongo_uri/database breaks connecting to Atlas cluster #2197

Merged pull requests:

  • Do not use jarvis on Python 3.13 #2207 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.8

Changelog

v1.1.8 (2024-12-27)

Full Changelog

Merged pull requests:

  • Catch error for invalid URI. #2201 (@JPBergsma)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by JPBergsma over 1 year ago

optimade-python-tools - v1.1.7

What's Changed

  • Give warning instead of error for wrong mongo URI by @JPBergsma in https://github.com/Materials-Consortia/optimade-python-tools/pull/2198

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v1.1.6...v1.1.7

Changelog

v1.1.7 (2024-12-16)

Full Changelog

Closed issues:

  • aligning mongo_uri/database breaks connecting to Atlas cluster #2197
  • help me to download any compositional based material #2196

Merged pull requests:

  • Give warning instead of error for wrong mongo URI #2198 (@JPBergsma)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.6

What's Changed

  • Remove support for Python 3.9 by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2158
  • Update CODEOWNERS by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2162
  • Bump starlette from 0.39.2 to 0.40.0 by @dependabot in https://github.com/Materials-Consortia/optimade-python-tools/pull/2164
  • Update README with pre-emptive support of OPTIMADE versions by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2165
  • Add Python 3.13 to test matrix by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2163
  • Quality of life changes around JSONL & MongoDB by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2175
  • Improve config loading warnings and prefer mongo_uri as source of database name by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2183
  • Add citation info for latest OPTIMADE paper by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/2186

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v1.1.4...v1.1.6

Changelog

v1.1.6 (2024-12-04)

Full Changelog

Closed issues:

  • Support Python 3.13 #2161

Merged pull requests:

  • Add citation info for latest OPTIMADE paper #2186 (@ml-evs)
  • Improve config loading warnings and prefer mongo_uri as source of database name #2183 (@ml-evs)
  • [pre-commit.ci] pre-commit autoupdate #2178 (@pre-commit-ci[bot])
  • Quality of life changes around JSONL & MongoDB #2175 (@ml-evs)
  • Update README with pre-emptive support of OPTIMADE versions #2165 (@ml-evs)
  • Add Python 3.13 to test matrix #2163 (@ml-evs)
  • Remove support for Python 3.9 #2158 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.5

This release backports the last pre-3.9-deprecation dependency updates, resolving a security issue with starlette 0.39.

Changelog

v1.1.5 (2024-10-15)

Full Changelog

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.4

This patch release simply updates various dependencies, ready for Python 3.9 to be deprecated in 1.2.x.

Changelog

v1.1.4 (2024-10-11)

Full Changelog

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.3

This release simply adds compatibility with the latest FastAPI and pydantic releases, with minor corresponding tweaks to the OpenAPI schema.

Changelog

v1.1.3 (2024-09-16)

Full Changelog

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.2

This patch release primarily deals with any dependency issues arising since 1.1.1. It adds a small convenience method (.from_url()) to the adapter classes that allows you to pass a URL directly to download an OPTIMADE entry and wrap in the adapter class.

This is expected to be the last release that does not contain any of the OPTIMADE v1.2 features.

Changelog

v1.1.2 (2024-09-03)

Full Changelog

Fixed bugs:

  • Fly.io deployment failing #2141

Merged pull requests:

  • Update docs build to accomodate mkdocs-autoref>=1.2 #2143 (@ml-evs)
  • Update deployment workflow for fly.io #2142 (@CasperWA)
  • [pre-commit.ci] pre-commit autoupdate #2140 (@pre-commit-ci[bot])
  • Migrate default repository branch to main #2136 (@ml-evs)
  • Bump providers from ad0e214 to e90caba #2131 (@dependabot[bot])
  • [pre-commit.ci] pre-commit autoupdate #2127 (@pre-commit-ci[bot])
  • Add .from_url method to base adapter for easily loading a single entry #2122 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 1 year ago

optimade-python-tools - v1.1.1

This release fixes a dependency issue introduced in v1.1.0, where an optional dependency (pymongo) was required to use the client due to a bad import location.

Changelog

v1.1.1 (2024-07-20)

Full Changelog

Fixed bugs:

  • CD broken for v1.0.6+ #2115

Merged pull requests:

  • Move bson import for dependency compatibility #2118 (@ml-evs)
  • Increase timeout for Fly validation in CI #2117 (@ml-evs)
  • Install build before building PyPI distribution #2116 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 2 years ago

optimade-python-tools - v1.1.0

This minor release updates several dependency incompatibilities, and adds an ingestion option for the JSONL format supported by optimade-maker that will eventually be formalised in the OPTIMADE specification.

Changelog

v1.1.0 (2024-07-18)

Full Changelog

Merged pull requests:

  • Remove tabulate related pins for pymatgen & aiida-core inconsistencies #2108 (@ml-evs)
  • Extend dependabot groups for development and security #2107 (@CasperWA)
  • [pre-commit.ci] pre-commit autoupdate #2105 (@pre-commit-ci[bot])
  • Add ability to insert from JSONL file rather than example test data #2094 (@ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 2 years ago

optimade-python-tools - v1.0.6

This release updates some problematic dependencies and adds some quality of life updates around validation.

Changelog

v1.0.6 (2024-06-22)

Full Changelog

Closed issues:

  • Publish on PyPI using a Trusted Publisher #2085

Merged pull requests:

  • Validate property names against identifier regular expression #2097 (@merkys)
  • Add a validator CLI option to set the --random-seed for deterministic validation #2096 (@merkys)
  • Try to add ignores for elasticsearch and pymatgen #2091 (@ml-evs)
  • Update dependency management and CI/CD workflows #2087 (@CasperWA)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 2 years ago

optimade-python-tools - v1.0.5

This release simply updates dependencies and adds a --skip-ssl/skip_ssl CLI flag/option for disabling SSL verification in the client.

Changelog

v1.0.5 (2024-06-11)

Full Changelog

Closed issues:

  • Fly has marked us as "high risk" and needs a credit card to unlock #2027

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 2 years ago

optimade-python-tools - v1.0.4

Changelog

v1.0.4 (2024-03-29)

Full Changelog

Closed issues:

  • Asking a syntax of paging #2020

Merged pull requests:

  • Use simple bools in pymatgen Structure converter #2021 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 2 years ago

optimade-python-tools - v1.0.3

v1.0.3 (2024-01-30)

Full Changelog

Fixed bugs:

  • Add requests timeout when getting providers list #1955 (ml-evs)

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v0.25.5

Changelog

v0.25.5 (2024-01-30)

Full Changelog

What's changed?

  • [BACKPORT] Add pandas upper pin and Ignore pyarrow deprecation by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1958
  • [BACKPORT] Add requests timeout when getting providers list by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1956

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v0.25.4

Changelog

v0.25.4 (2024-01-11)

Full Changelog

v1.0.2 (2024-01-11)

Full Changelog

Implemented enhancements:

  • Client: counting number of matching entries when data_returned is not available #1924
  • Client: add ability to count the number of matches for a filter using binary search over pagination #1925 (ml-evs)

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v1.0.2

Changelog

v1.0.2 (2024-01-11)

Full Changelog

Implemented enhancements:

  • Client: counting number of matching entries when data_returned is not available #1924
  • Client: add ability to count the number of matches for a filter using binary search over pagination #1925 (ml-evs)

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v1.0.1

This release simply adds a new validator test that will trigger an "optional failure" if any endpoints do not return any results under the data key.

Changelog

v1.0.1 (2023-12-04)

Full Changelog

Closed issues:

  • Validator does not error on empty endpoints #1890
  • Provider fields not served when already prefixed in database #1883
  • Other potential bandaids to pull off before v1.0.0 #1847

Merged pull requests:

  • Add optional test for whether entry endpoints have any actual entries #1891 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v1.0.0

What's Changed

  • Update requirements-client.txt by @JPBergsma in https://github.com/Materials-Consortia/optimade-python-tools/pull/1813
  • Modernize all Python 3.8 annotations by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1815
  • Migration to pydantic v2 by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1745
  • Update dependencies by @bot-optimade in https://github.com/Materials-Consortia/optimade-python-tools/pull/1834
  • Fix an inappropriate test expression to remove a logical short circuit by @munahaf in https://github.com/Materials-Consortia/optimade-python-tools/pull/1838
  • Update dependencies by @bot-optimade in https://github.com/Materials-Consortia/optimade-python-tools/pull/1846
  • Make client provider scraper more robust and add --version by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1848
  • Add test that checks whether client can find at least one base URL by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1849
  • Fix incorrect 'smart' union discrimination by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1844
  • Update dependencies by @bot-optimade in https://github.com/Materials-Consortia/optimade-python-tools/pull/1857
  • Add Python 3.12 to CI by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1858
  • CI performance refresh by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1836
  • Try Python 3.9 in fly build to reduce memory usage by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1860
  • Disable inserting test data in fly demo server by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1861
  • Revert test data insertion and instead increase fly swap by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1862
  • Explicitly set builder for Fly by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1863
  • Debugging fly configuration by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1864
  • Manually generate Fly environment in CI by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1865
  • Try to resolve new fly builder deps by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1866
  • Update config file location for Fly deployment by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1867
  • Try to force fly to use the config file by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1870
  • Try to force fly to use the config file in Procfile by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1871

New Contributors

  • @munahaf made their first contribution in https://github.com/Materials-Consortia/optimade-python-tools/pull/1838

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.25.3...v1.0.0

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v0.25.3

What's Changed

  • Add option for custom landing pages by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1788
  • Add mp-api and emmet pins to avoid premature pydantic v2 upgrade by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1795
  • Add config option mongo_count_timeout to skip the global count per request by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1757
  • Debugging links->next issues by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1794
  • Update dependencies by @bot-optimade in https://github.com/Materials-Consortia/optimade-python-tools/pull/1797

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.25.2...v0.25.3

Changelog

v0.25.3 (2023-09-29)

Full Changelog

Merged pull requests:

  • Add mp-api and emmet pins to avoid premature pydantic v2 upgrade #1795 (ml-evs)
  • Debugging links->next issues #1794 (ml-evs)
  • Add option for custom landing pages #1788 (ml-evs)
  • Add config option mongo_count_timeout to skip the global count per request #1757 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v0.25.2

What's Changed

  • Fix typo in pyproject.toml by @ml-evs in https://github.com/Materials-Consortia/optimade-python-tools/pull/1763
  • Update dependencies by @bot-optimade in https://github.com/Materials-Consortia/optimade-python-tools/pull/1764

Full Changelog: https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.25.1...v0.25.2

Changelog

v0.25.2 (2023-09-12)

Full Changelog

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 2 years ago

optimade-python-tools - v0.25.1

Changelog

v0.25.1 (2023-08-10)

Full Changelog

This release simply tests the migration to pyproject.toml, as well as updating a few dependencies along the way.

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 3 years ago

optimade-python-tools - v0.25.0

Changelog

v0.25.0 (2023-07-25)

Full Changelog

This release primarily contains changes to the server code including significant optimizations, the ability to fully disable validation of outgoing responses and the ability to configure provider fields that already exist in the database with a prefix, as well as various bug fixes and dependency compatibility updates. Other important changes include the dropping of Python 3.8 support. This version still uses Pydantic v1 and a future version will migrate fully to Pydantic v2.

Fixed bugs:

Closed issues:

  • Flaky elasticsearch tests #1683
  • Suggestion: add functionality for listing the fields in an API to the client #1662

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 3 years ago

optimade-python-tools - v0.24.1

Changelog

v0.24.1 (2023-06-07)

Full Changelog

Implemented enhancements:

  • Add --list-properties and --search-property functionality to client #1663 (ml-evs)

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 3 years ago

optimade-python-tools - v0.24.0

Changelog

v0.24.0 (2023-05-19)

Full Changelog

Implemented enhancements:

  • Validate list LENGTH queries with validator #1637 (ml-evs)

Closed issues:

  • Local version app not reachable in docker container. #1589

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 3 years ago

optimade-python-tools - v0.23.1

Changelog

v0.23.1 (2023-04-13)

Full Changelog

Merged pull requests:

  • Removing Codecov from dependencies because it is no longer on pypi. #1603 (JPBergsma)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by JPBergsma about 3 years ago

optimade-python-tools - v0.23.0

Changelog

v0.23.0 (2023-03-28)

Full Changelog

Fixed bugs:

  • Landing page provider homepage link is broken #1568

Merged pull requests:

  • Element symbols are now used when generating an ase atom. #1571 (JPBergsma)
  • Fix provider homepage on landing page #1569 (ml-evs)
  • Small code corrections #1562 (JPBergsma)
  • Extract next link query param creation into EntriesCollection method. #1561 (markus1978)
  • Preliminary support for page_above in base entry collections #1560 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by JPBergsma about 3 years ago

optimade-python-tools - v0.22.2

Changelog

v0.22.2 (2023-03-16)

Full Changelog

Closed issues:

  • Validator presents internal errors when run with --skip-optional #1558

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 3 years ago

optimade-python-tools - v0.22.1

Changelog

v0.22.1 (2023-02-28)

Full Changelog

This patch release changes the synchronous functionality of OptimadeClient to use "vanilla" requests rather than httpx. This enables easier use inside of Jupyter notebooks.

Closed issues:

  • Add docs examples for client callbacks #1527
  • Cannot use the OptimadeClient in async mode with an existing event loop #1195

Merged pull requests:

  • Replace httpx usage in synchronous OptimadeClient with requests #1536 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.22.0

Changelog

v0.22.0 (2023-02-27)

Full Changelog

This release adds a new feature to the reference server for avoiding validating data on the way out of the API (useful in cases where a small amount of leniency is desirable, and will have a minor performance bump). It also fixes a bug in the schema where page_below and page_above were codified as integers rather than strings.

Implemented enhancements:

  • Add server config option to disable validation of outgoing data #1530 (ml-evs)

Fixed bugs:

  • Make page_above/below strings rather than ints #1529 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.21.0

Changelog

v0.21.0 (2023-02-20)

Full Changelog

This minor release contains new client functionality and improved support for ASE.

New features:

  • Ability to specify async callback functions that are called after every client response. This can be used for e.g., iteratively saving to file or a database. For example:

```python from optimade.client import OptimadeClient

DATABASE = pymongo.MongoClient().database.collection

def savecallback(url, results) -> None: for structure in results["data"]: DATABASE.insertone(structure)

client = OptimadeClient(callbacks=[save_callback]) client.get() ```

  • Ability to create OPTIMADE structure objects from ASE atoms: ```python from optimade.adapters import Structure from ase import Atoms

co = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.1)])

structure = Structure.fromaseatoms(co) ```

  • Added ability to mute the client progress bars with --silent/silent=True and increased default response timeouts to better reflect those required for practical queries.

Implemented enhancements:

  • Add customisable callback functions to client #1515
  • Add ability to specify callbacks to run after each client request #1519 (ml-evs)
  • Increase client timeouts and tweak response_fields behaviour #1514 (ml-evs)
  • Add ASE ingester and generalize other ingestion utilities #1509 (ml-evs)

Closed issues:

  • Increase default client timeouts #1513
  • Provide basic support for older pymatgen versions in adapters #1490

Merged pull requests:

  • Replace several linters and fixers (flake8, isort etc.) with ruff #1526 (ml-evs)
  • Add --silent option to suppress client output until results #1518 (ml-evs)
  • Update tests and client to properly test async mode #1517 (ml-evs)
  • Refresh docs style and associated tweaks #1516 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.20.3

Changelog

v0.20.3 (2023-01-09)

Full Changelog

This release primarily adds compatibility for the newest FastAPI releases (>=0.87) by updating our test client to work with both httpx and requests.

Merged pull requests:

  • Add compatibility for httpx-based TestClient for latest FastAPI version #1460 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.20.2

Changelog

v0.20.2 (2022-12-21)

Full Changelog

This release adds the ability to include or exclude particular providers from queries with the OptimadeClient class and optimade-get CLI, via the provider's registered prefix (#1412)

For example:

```shell

Only query databases served by the example providers

optimade-get --include-providers exmpl,optimade

Exclude example providers from global list

optimade-get --exclude-providers exmpl,optimade ```

You can also now exclude particular databases by their URLs: ```shell

Exclude specific example databases

optimade-get --exclude-databases https://example.org/optimade,https://optimade.org/example ```

The release also includes some server enhancements and fixes: - Caching of /info/ and /info/<entry> endpoint responses (#1433) - A bugfix for the entry mapper classes, which were sharing cache resources globally leading to poor utilization (#1435)

Implemented enhancements:

  • Cache /info and /info/<entry> responses #1433 (ml-evs)

Fixed bugs:

  • lru_caches on the mapper classes are subtly wrong #1434
  • Fix for mapper caches #1435 (ml-evs)

Closed issues:

  • Migrate away from Heroku for demo server #1307
  • Add ability to use provider prefixes/custom index base URLs with client #1295

Merged pull requests:

  • Add pip caches to CI and tidy old flake8 job #1442 (ml-evs)
  • Allow empty strings through chemical formula regexp #1428 (ml-evs)
  • Explicitly use Python 3.8 environment for pre-commit in CI #1421 (ml-evs)
  • Add ability to (in/ex)clude providers by ID within client #1412 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.20.1

Changelog

v0.20.1 (2022-12-03)

Full Changelog

Fixed bugs:

  • Cannot retrieve child database links #1410
  • Fix typo that breaks get_child_databases retriever #1411 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.20.0

Changelog

v0.20.0 (2022-11-29)

Full Changelog

This release continues the modularisation of the package by moving the server exceptions and warnings out into top-level modules, and removing the core dependency on FastAPI (now a server dependency only). This should allow for easier use of the optimade.models and optimade.client modules within other packages.

Aside from that, the package now supports Python 3.11, and our example server is now deployed at Fly.io rather than Heroku.

Implemented enhancements:

  • Add support for Python 3.11 #1361
  • Improve test diagnostics and fix deprecated Elasticsearch calls #1373 (ml-evs)
  • Support Python 3.11 #1362 (ml-evs)

Fixed bugs:

  • Elasticsearch pytest oneliner in the docs is no longer working #1377
  • Remote swagger validator has changed output format #1370

Closed issues:

  • Fully isolate server code from other submodules #1403
  • Replace https://gitlab.com/pycqa/flake8 with https://github.com/pycqa/flake8 #1388
  • OpenAPI schema should not enforce recommended constraint on page_number #1372
  • Pydantic models docs are broken on the mkdocs site with new renderer #1353
  • Migrate away from Heroku for demo server #1307
  • FastAPI should not be a core dependency #1198

Merged pull requests:

  • Move exceptions and warnings out of server code and separate deps #1405 (ml-evs)
  • Complete migration from Heroku to Fly #1400 (ml-evs)
  • Add GH actions for deploying example server to Fly #1396 (ml-evs)
  • Support new remote swagger.io validator format #1371 (ml-evs)
  • Do not enforce minimum value of page_number at model level #1369 (ml-evs)
  • Enable mypy and isort in pre-commit & CI #1346 (ml-evs)
  • Remove randomness from structure utils tests #1338 (ml-evs)
  • Demote FastAPI to a server dep only #1199 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.19.4

Changelog

v0.19.4 (2022-09-19)

Full Changelog

This is a hotfix release for #1335, a bug regarding chunked responses triggered when using the latest FastAPI version.

Fixed bugs:

  • UnboundLocalError - chunk_size is not always set in middleware method #1335
  • Ensure chunk_size is properly set when chunking responses #1336 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.19.3

Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.19.2

Changelog

v0.19.2 (2022-09-05)

Full Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 3 years ago

optimade-python-tools - v0.19.1

Changelog

v0.19.1 (2022-08-12)

Full Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by JPBergsma almost 4 years ago

optimade-python-tools - v0.19.0

Changelog

v0.19.0 (2022-07-18)

Full Changelog

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:

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 4 years ago

optimade-python-tools - v0.18.0

Changelog

v0.18.0 (2022-05-29)

Full Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 4 years ago

optimade-python-tools - v0.17.2

Changelog

v0.17.2 (2022-05-21)

Full Changelog

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 (https://github.com/Materials-Consortia/optimade-python-tools/issues/1180).

Fixed bugs:

  • Server validation incorrectly passes with various unimplemented features #1180

Merged pull requests:

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

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 4 years ago

optimade-python-tools - v0.17.1

Changelog

v0.17.1 (2022-05-18)

Full Changelog

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:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by CasperWA about 4 years ago

optimade-python-tools - v0.17.0

Changelog

v0.17.0 (2022-05-10)

Full Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 4 years ago

optimade-python-tools - v0.16.12

Changelog

v0.16.12 (2022-03-23)

Full Changelog

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)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 4 years ago

optimade-python-tools - v0.16.11

Changelog

v0.16.11 (2022-03-03)

Full Changelog

Merged pull requests:

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

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by CasperWA about 4 years ago

optimade-python-tools - v0.16.10

Changelog

v0.16.10 (2022-02-05)

Full Changelog

Fixed bugs:

  • Distribution tests failing #1061

Security fixes:

  • Bump elasticsearch version to avoid CVE-2021-44832 #1066 (JPBergsma)

Merged pull requests:

  • Use build package to build distributions #1062 (CasperWA)
  • Cancel CI PR jobs that are in progress with new changes, add skip_changelog label to overrides #1057 (ml-evs)
  • Prevent validator errors/retries on read timeouts #1056 (ml-evs)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.9

Changelog

v0.16.9 (2022-01-26)

Full Changelog

Implemented enhancements:

  • Lower validator default read timeout and allow it to be customised #1051 (ml-evs)

Fixed bugs:

  • Dependabot not updating NumPy to 1.22 #1035

Security fixes:

  • Elastic search log4j vulnerability #1040

Closed issues:

  • Remove multiple "Update dependencies" entries in CHANGELOG generation #1038
  • Docs reference to LarkParser failing. #1037

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.8

Changelog

v0.16.8 (2021-12-22)

Full Changelog

Implemented enhancements:

  • Support for Python 3.10 #956

Fixed bugs:

  • Overzealous validation of substring comparisons for chemical formula fields #1024

Closed issues:

  • Updating to pymatgen v2022+ #762

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.7

Chemical formula validation

This release primarily makes chemical formula validation more strict and succinct, by encoding it within our OpenAPI specification itself. There is an additional bugfix related to anonymous chemical formulae, which would be incorrectly marked as valid, even if the elements were in the wrong order, in certain cases. Finally, this release removes some older pre-release versions of the filter grammar, and adds a new 1.2.0~develop version. Anyone depending on a pre-1.0 grammar can simply download the old files from 0.16.6.

Changelog

v0.16.7 (2021-11-21)

Full Changelog

Implemented enhancements:

  • Automate dependency workflow further #958
  • Stricter validation of chemical formulas in OpenAPI schema #708

Fixed bugs:

  • chemical_formula_anonymous validator accepts incorrect proportion order if started with 1 #1002
  • Reinstate typing-extensions #999
  • Updating permanent dependabot branch not working after updating dependencies #995
  • Auto-merge dependabot PR-workflow not running #984

Closed issues:

  • Update the auto-PR description for updating deps #988
  • Versioned docs do not redirect all links correctly #977
  • Missing support for timestamps/datetime in grammar #102

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.6

Release to test release workflow

This release comes immediately after v0.16.5 and is a test-release, meant to test the CD for deploying a release-specific documentation (as well as the rest of the CD release workflow).

Changelog

v0.16.6 (2021-10-19)

Full Changelog

Merged pull requests:

  • Put docs release deployment in separate job #978 (CasperWA)

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by CasperWA over 4 years ago

optimade-python-tools - v0.16.5

Versioned documentation

The main point of this release revolves around the new "versioned documentation". The documentation of OPTIMADE Python tools has been updated to be available in all the various versions that have supported documentation builds using MkDocs, i.e., back to v0.9.0. The versioning is supported and deployed by the mike tool.

Changelog

v0.16.5 (2021-10-18)

Full Changelog

Closed issues:

  • 'elements_ratios' model validator uses double-precision machine epsilon - could be relaxed #947
  • Versioning in Docs #724

Merged pull requests:

* This Changelog was automatically generated by githubchangeloggenerator

Scientific Software - Peer-reviewed - Python
Published by CasperWA over 4 years ago

optimade-python-tools - v0.16.4

v0.16.4 (2021-09-20)

Full Changelog

Closed issues:

  • Code check fails because there is no valid version of jsmin #938
  • Be properly compliant with the new pip resolver #625

Merged pull requests:

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.3

v0.16.3 (2021-09-02)

Full Changelog

Implemented enhancements:

  • Add validation that anonymous/reduced chemical formulae are in fact reduced #913

Fixed bugs:

  • No error/warning when specifying a config file that does not exist #930
  • Docker tests failing in CI: http://gh_actions_host no longer exists? #906
  • Fix config file warnings when file is missing #931 (ml-evs)

Closed issues:

  • Docs don't introduce the idea of "models" #910
  • Docs don't mention anything about where to go for support #909
  • run.sh does not appear to be available from the pip installation #904
  • Missing guide for how to set up an implementation from existing database #176

Merged pull requests:

  • Add tutorial-style guide on setting up an API #915 (ml-evs)
  • Add validator to check whether anonymous and reduced formulae are reduced #914 (ml-evs)
  • Clarify the "all models" documentation page #912 (ml-evs)
  • Add more specific 'Getting Help' info to Contributing and README #911 (ml-evs)
  • Bump Materials-Consortia/optimade-validator-action from 2.5.0 to 2.6.0 #907 (dependabot[bot])
  • Clarify installation methods by use-case #905 (ml-evs)
  • Relax response top-level root validator #903 (CasperWA)
  • Add integrated app docs, tweak other use case docs #883 (ml-evs)

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 4 years ago

optimade-python-tools - v0.16.2

v0.16.2 (2021-08-06)

Full Changelog

Fixed bugs:

  • Provider fallbacks are still not working #896
  • Fix provider fallbacks #897 (ml-evs)

Merged pull requests:

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.16.1

v0.16.1 (2021-07-15)

Full Changelog

Implemented enhancements:

  • Change MIME type to application/vnd.api+json where appropriate #875
  • Minor corrections + use model aliases for handle_response_fields() #876 (CasperWA)

Fixed bugs:

  • Wrong behaviour HAS ONLY query for MongoDB #810
  • Correct the behaviour of HAS ONLY with MongoDB backend #861 (JPBergsma)

Merged pull requests:

  • Change default MIME type to "application/vnd.api+json" #877 (ml-evs)
  • Update elements description to match specification #874 (ml-evs)

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.16.0

v0.16.0 (2021-07-06)

Full Changelog

Closed issues:

  • Incoming model update (new field: issue_tracker) #592

Merged pull requests:

  • Add issue_tracker field to provider model #593 (ml-evs)

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 5 years ago

optimade-python-tools - v0.15.5

v0.15.5 (2021-07-04)

Full Changelog

Fixed bugs:

  • NOT filter operation of mongo query for complex expressions #79

Closed issues:

  • Remove CI psycopg2-binary install when aiida-core>1.6.3 #855
  • Pytest fails at Setup environment for AiiDA #853
  • Add timeout parameter to validator #681
  • Add note in installation instructions about pulling submodule for providers #370

Merged pull requests:

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.15.4

v0.15.4 (2021-06-15)

Full Changelog

Implemented enhancements:

  • Missing documentation for new configuration methods #766

Closed issues:

  • Add docs "use case" for the validator #841
  • Use specific configuration file for Heroku deployment #738
  • Potential submission to JOSS? #203
  • Add more tests #104

Merged pull requests:

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.15.3

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 5 years ago

optimade-python-tools - v0.15.2

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 5 years ago

optimade-python-tools - v0.15.1

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.15.0

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 5 years ago

optimade-python-tools - v0.14.1

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 5 years ago

optimade-python-tools - v0.14.0

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA about 5 years ago

optimade-python-tools - v0.13.3

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA about 5 years ago

optimade-python-tools - v0.13.2

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 5 years ago

optimade-python-tools - v0.13.1

This is a hotfix release that simply updates the reported OPTIMADE version for this package.

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.13.0

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.9

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA over 5 years ago

optimade-python-tools - v0.12.8

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.7

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.6

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.5

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA over 5 years ago

optimade-python-tools - v0.12.4

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.3

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA over 5 years ago

optimade-python-tools - v0.12.2

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.1

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.12.0

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs over 5 years ago

optimade-python-tools - v0.11.0

Major changes has been implemented in this version since v0.10.0, including here a list of highlights:

  • Implement specification-required error responses for specific scenarios. This includes 553 Version Not Supported and 400 Bad Request.
  • Implement warnings. Warnings emitted through the built-in warnings module will now be added to the JSON response under meta --> warnings.
  • Logging. The optimade package now has it's own logger based on the built-in logging module. It will both save to file and output to the console using uvicorn's logging formatter, so that it looks nice together with the uvicorn logs.
  • Sorting on unknown properties.
  • Major documentation overhaul!
  • api_hint query parameter.

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 6 years ago

optimade-python-tools - v0.10.0

The only breaking changes in this minor release are the renaming of the optimade_validator script to optimade-validator, and the renaming of some the flags used by this script (as_type is now as-type and skip_optional is now skip-optional).

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 6 years ago

optimade-python-tools - v0.9.8

The full release changelog can be seen in the online docs and in the repository source file.

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 6 years ago

optimade-python-tools - v0.9.7

This release is part of several releases done during the update of the publishing workflow.

Click here to see the full changelog online.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 6 years ago

optimade-python-tools - v0.9.6

This release is part of several releases done during the update of the publishing workflow.

Click here to see the full changelog online.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 6 years ago

optimade-python-tools - v0.9.5

First release using new action for publishing.

See full changelog online.

Scientific Software - Peer-reviewed - Python
Published by CasperWA almost 6 years ago

optimade-python-tools - v0.9.4

Scientific Software - Peer-reviewed - Python
Published by shyamd almost 6 years ago

optimade-python-tools - v0.9.3

Scientific Software - Peer-reviewed - Python
Published by shyamd almost 6 years ago

optimade-python-tools - v0.9.2

Scientific Software - Peer-reviewed - Python
Published by ml-evs almost 6 years ago

optimade-python-tools - v0.9.1

Scientific Software - Peer-reviewed - Python
Published by shyamd almost 6 years ago

optimade-python-tools - v0.9.0

Scientific Software - Peer-reviewed - Python
Published by shyamd almost 6 years ago

optimade-python-tools - v0.8.1

Bug fixes: - Missing files when pip installing (#252) via #253 by @shyamd.

Scientific Software - Peer-reviewed - Python
Published by ml-evs about 6 years ago

optimade-python-tools - v0.8.0

New features: - Resource adapter. Intended for use in clients. It mimicks the EntryResource class in models, while also open the possibility to convert an OPTIMADE resource to other well-known formats for the specific resource (e.g., ASE Atoms or CIF file for structures). See more info in the commit descriptions for 9bedc78 (#241, @CasperWA with testing by @ml-evs) - Enable passing an URI, when using MongoDB (#150, @shyamd) - Enable filtering on entry resource relationships for the MongoDB transformer (#234, @ml-evs) - Concept of LENGTH aliases, where one may link a resource property's size/length to another resource property (#222, @ml-evs) - Move to pydantic's BaseSettings for the server configuration details (#226, @shyamd) - Use Dependabot to keep track of dependencies (@CasperWA)

Updates: - Remove query constraints for the /links-endpoint, making it able to handle a query on the same level as an entry resource endpoint (#244, @CasperWA) - Add handling of the filter's LENGTH operator when using the MongoDB transformer (#222, @ml-evs) - Scrape all filter query examples from the OPTIMADE API specification for testing (#227, @ml-evs) - Use new OPTIMADE capitalization throughout the repository (#233, @ml-evs) - README now reflects the extraction of the GH Action for validation into a different repository (#231, @ml-evs)

Bug fixes: - Release to PyPI only when a GitHub release is published (#235, #236, @shyamd, @CasperWA) - Several minor fixes related to the changes included in this update already (@ml-evs, @CasperWA, @shyamd)

Scientific Software - Peer-reviewed - Python
Published by CasperWA about 6 years ago