CHANGELOG.md

Changelog

v1.2.0 (2023-11-06)

Full Changelog

Closed issues:

• Drop python 3.8 support #499

Merged pull requests:

• Update dependencies #505 (CasperWA)
• Drop py38 #500 (eimrek)

v1.1.2 (2023-11-06)

Full Changelog

Merged pull requests:

• Update dependencies #498 (CasperWA)
• Update dependencies #495 (CasperWA)
• Update dependencies #493 (CasperWA)
• Update dependencies #491 (CasperWA)
• Update dependencies #488 (CasperWA)
• Update dependencies #487 (CasperWA)
• Update dependencies #475 (CasperWA)

v1.1.1 (2023-06-09)

Full Changelog

Fixed bugs:

• codecov dependency error #451
• Remove/Update pre-commit hook for yamlfmt #450
• Update auto-merge workflow #426
• Dependabot configuration file should only use strings #418
• Changed optimade extra dependency #416

Closed issues:

• available_api_versions broken url #381

Merged pull requests:

• add root_path to available_api_versions urls #471 (eimrek)
• Update dependencies #467 (CasperWA)
• Update dependencies #463 (CasperWA)
• Update dependencies #458 (CasperWA)
• Update dependencies #456 (CasperWA)
• Update dependencies #454 (CasperWA)
• Update dependencies #449 (CasperWA)
• Update dependencies #447 (CasperWA)
• Update dependencies #444 (CasperWA)
• Update dependencies #442 (CasperWA)
• Update dependencies #439 (CasperWA)
• Update dependencies #436 (CasperWA)
• Update dependencies #433 (CasperWA)
• Fix references to the optimade dependency #429 (CasperWA)
• Update dependencies #428 (CasperWA)
• Update dependencies #423 (CasperWA)
• Update dependencies #421 (CasperWA)
• Customize YAML formatter #419 (CasperWA)
• Update dependencies #410 (CasperWA)
• Update dependencies #405 (CasperWA)
• Update dependencies #402 (CasperWA)
• Fix FastAPI version to 0.86.0 #400 (CasperWA)
• Update dependencies #395 (CasperWA)
• Update dependencies #392 (CasperWA)

v1.1.0 (2022-10-11)

Full Changelog

Implemented enhancements:

• [MCLOUD] Allow for data curation #237

Merged pull requests:

• Using reorder importers and yaml fmt pre-commit hook #388 (unkcpz)
• Update dependencies #387 (CasperWA)
• Update dependencies #385 (CasperWA)
• Data curation with configure parameter query_group #327 (unkcpz)

v1.0.1 (2022-09-22)

Full Changelog

Merged pull requests:

• Update optimade[mongo] requirement from ~=0.18.0 to ~=0.19.2 (#375) #383 (unkcpz)

v1.0.0 (2022-09-21)

Full Changelog

Merged pull requests:

• Update dependencies #378 (CasperWA)
• Update readme with how to release #374 (unkcpz)
• Migrate to aiida-core 2.0 #331 (unkcpz)

v0.20.0 (2022-08-12)

Full Changelog

Fixed bugs:

• Missing dependencies in CI auto-merge workflow #293
• Bug in auto-merge CI workflow #291
• [MaterialsCloud] OpenAPI (and all /extensions/*) not available #169

Closed issues:

• Add support to python 3.10 #359
• Update CI/CD to be more automatic #288

Merged pull requests:

• fix skip: 0 case #373 (eimrek)
• Update dependencies #371 (CasperWA)
• Update dependencies #369 (CasperWA)
• Update dependencies #367 (CasperWA)
• Update dependencies #365 (CasperWA)
• Update dependencies #363 (CasperWA)
• Fix/openapi endpoints #361 (eimrek)
• Update dependencies #360 (CasperWA)
• Update dependencies #354 (CasperWA)
• Update dependencies #352 (CasperWA)
• Update dependencies #350 (CasperWA)
• Update dependencies #347 (CasperWA)
• Update dependencies #346 (CasperWA)
• Update dependencies #343 (CasperWA)
• Update dependencies #337 (CasperWA)
• Update dependencies #335 (CasperWA)
• Update dependencies #332 (CasperWA)
• Using pytest move route test class to functions, where fixtures can be used to set variables #330 (unkcpz)
• Update dependencies #321 (CasperWA)
• Update dependencies #317 (CasperWA)
• Update dependencies #314 (CasperWA)
• Update dependencies #312 (CasperWA)
• Update dependencies #310 (CasperWA)
• Update dependencies #308 (CasperWA)
• Update dependencies #305 (CasperWA)
• Update dependencies #303 (CasperWA)
• Update dependencies #301 (CasperWA)
• Update dependencies #299 (CasperWA)
• Update dependencies #297 (CasperWA)
• Update dependencies #296 (CasperWA)
• Update dependencies #295 (CasperWA)
• Install requests for auto-merge CI #294 (CasperWA)
• Fix bash variable naming #292 (CasperWA)
• Update CI and CD #289 (CasperWA)
• Update optimade[mongo] requirement from ~=0.16.3 to ~=0.16.4 #286 (dependabot[bot])
• Update dependencies & use vMAJOR for GH Actions #285 (CasperWA)

v0.19.0 (2021-09-07)

Full Changelog

Fixed bugs:

• Some anonymous chemical formulae are not reduced #279

Merged pull requests:

• Update dependencies #282 (CasperWA)
• Bump codecov/codecov-action from 2.0.2 to 2.0.3 #278 (dependabot[bot])
• Update dependencies & GH Actions #277 (CasperWA)
• Update dependencies #274 (CasperWA)
• Invoke task update to optimade v0.16.2 #271 (CasperWA)
• Update dependencies #270 (CasperWA)
• Bump CasperWA/push-protected from 2.3.0 to 2.4.0 #267 (dependabot[bot])
• Bump codecov/codecov-action from 2.0.1 to 2.0.2 #266 (dependabot[bot])
• Update dependencies and GH Actions #265 (CasperWA)

v0.18.0 (2021-07-15)

Full Changelog

Closed issues:

• Remove usage of CODECOV_TOKEN #233

Merged pull requests:

• Slightly optimize retrieving set of extras fields #262 (CasperWA)
• Update dependencies #252 (CasperWA)
• Update dependencies #248 (CasperWA)
• Remove dependencies gotten from aiida-core #247 (CasperWA)
• Update GH actions #243 (CasperWA)
• Update aiida-core requirement from ~=1.6.1 to ~=1.6.3 #236 (dependabot[bot])
• Update pylint requirement from ~=2.7 to ~=2.8 #235 (dependabot[bot])
• Remove use of CODECOV_TOKEN #234 (CasperWA)
• Update dependencies #232 (CasperWA)
• Update dependencies #226 (CasperWA)

v0.17.0 (2021-03-05)

Full Changelog

Merged pull requests:

• Update dependencies #223 (CasperWA)
• Add possibility to init MongoDB from file #220 (CasperWA)

v0.16.3 (2021-03-02)

Full Changelog

Merged pull requests:

• Update optimade[mongo] requirement from ~=0.13.1 to ~=0.13.2 #219 (dependabot[bot])

v0.16.2 (2021-03-01)

Full Changelog

Merged pull requests:

• Update dependencies #218 (CasperWA)

v0.16.1 (2021-02-22)

Full Changelog

Fixed bugs:

• Ensure setting logging level from env var #215 (CasperWA)

v0.16.0 (2021-02-22)

Full Changelog

Implemented enhancements:

• Update mass field #211

Closed issues:

• Mass not validating #212

Merged pull requests:

• Update dependencies #214 (CasperWA)
• Update species.mass #213 (CasperWA)

v0.15.0 (2021-02-16)

Full Changelog

Implemented enhancements:

• Better support for large databases #202

Fixed bugs:

• Update invoke tasks to update new files #205 (CasperWA)

Merged pull requests:

• Use MongoDB for backend #204 (CasperWA)
• Update dependencies #203 (CasperWA)
• Use Python3.8 and update pip+more for Dockerfile #199 (CasperWA)

v0.14.1 (2021-02-08)

Full Changelog

Fixed bugs:

• last_modified is changed to current time on each GET request #197

Merged pull requests:

• Ensure DB is not touched during regular requests #198 (CasperWA)
• Update pre-commit requirement from ~=2.9 to ~=2.10 #196 (dependabot[bot])

v0.14.0 (2021-01-20)

Full Changelog

Implemented enhancements:

• Use only 1 retrieval query for similar requests #191 (CasperWA)

Merged pull requests:

• Update dependencies #195 (CasperWA)
• Update tqdm requirement from ~=4.55 to ~=4.56 #190 (dependabot[bot])
• Update optimade[mongo] requirement from ~=0.12.5 to ~=0.12.6 #187 (dependabot[bot])
• Extend CI job run times #186 (CasperWA)

v0.13.1 (2021-01-08)

Full Changelog

Implemented enhancements:

• Don't use @calcfunction for CifData initialization #185 (CasperWA)

v0.13.0 (2021-01-08)

Full Changelog

Implemented enhancements:

• Also use CifData #9

Merged pull requests:

• Add support for CifData #183 (CasperWA)
• Update dependencies #182 (CasperWA)
• Update uvicorn requirement from ~=0.13.1 to ~=0.13.2 #178 (dependabot[bot])
• Update dependencies #177 (CasperWA)
• Update dependencies #173 (CasperWA)
• Update dependencies #170 (CasperWA)

v0.12.0 (2020-11-16)

Full Changelog

Implemented enhancements:

• Exclude AiiDA-specific fields in response if excluded in response_fields #149

Fixed bugs:

• Provider-specific field included without prefix #157
• elements_ratios #8

Closed issues:

• response_fields not respected #161
• Improve outputs and testing of the CLI calc command #156
• Use latest version of OPTIMADE validator in CI #123

Merged pull requests:

• Improve calc output and update tests #163 (CasperWA)
• Store float values as hex strings in AiiDA DB #162 (CasperWA)
• Use aliases when handling response_fields #159 (CasperWA)
• Update aiida-core requirement from ~=1.4.3 to ~=1.5.0 #158 (dependabot[bot])
• Update aiida-core requirement from ~=1.4.2 to ~=1.4.3 #155 (dependabot[bot])

v0.11.0 (2020-11-06)

Full Changelog

Implemented enhancements:

• Recalculate specific fields only #150
• Add progress bar using tqdm #153 (CasperWA)

Fixed bugs:

• chemical_formula_anonymous should sort with descending elements' proportion #148

Merged pull requests:

• Move imports into relevant functions and branches #154 (CasperWA)
• Add check-sdist-action GH Action in new jobs #152 (CasperWA)
• Introduce 'aiida-optimade calc' CLI command #151 (CasperWA)
• Update optimade[mongo] requirement from ~=0.12.1 to ~=0.12.3 #147 (dependabot[bot])
• Update pre-commit requirement from ~=2.7 to ~=2.8 #146 (dependabot[bot])
• Bump CasperWA/push-protected from v1 to v2.1.0 #145 (dependabot[bot])
• Update uvicorn requirement from ~=0.12.1 to ~=0.12.2 #143 (dependabot[bot])
• Complete update of AiiDA-Core to v1.4.2 #142 (CasperWA)
• Update uvicorn requirement from ~=0.11.8 to ~=0.12.1 #141 (dependabot[bot])
• Update aiida-core requirement from ~=1.4.1 to ~=1.4.2 #140 (dependabot[bot])

v0.10.3 (2020-09-28)

Full Changelog

Fixed bugs:

• KeyError with "optimade init" and "optimade run" #126

Merged pull requests:

• Update dependencies #139 (CasperWA)
• Default configuration to config.json in repo #134 (CasperWA)
• Don't do codecov pre-commit hook in CI #133 (CasperWA)

v0.10.2 (2020-09-28)

Full Changelog

Implemented enhancements:

• Force re-calculation in aiida-optimade init #128

Closed issues:

• Initialize AiiDA database in Dockerfile #131

Merged pull requests:

• Initialize db before starting server in Docker #132 (CasperWA)
• Add -f/--force option to aiida-optimade init #130 (CasperWA)

v0.10.1 (2020-09-25)

Full Changelog

Fixed bugs:

• Add server to /links endpoint in debug mode #124
• The floating point conversion treats negative numbers as zero #120

Merged pull requests:

• Point to develop branch for README badge #129 (CasperWA)
• Publish via GH releases #127 (CasperWA)
• Add local server to /links-endpoint if debug mode #125 (CasperWA)
• Pin the OPTIMADE validator version to version 0.12.0. #122 (csadorf)
• Fix issue #120. #121 (csadorf)

v0.10.0 (2020-09-18)

Full Changelog

Implemented enhancements:

• Use OPTIMADE Validator Action in CI #113

Fixed bugs:

• Fix OPTIMADE version updater invoke task #112 (CasperWA)

Closed issues:

• Return HTTP code 553 for incorrect versioned base URL #116

Merged pull requests:

• Release v0.10.0 #119 (CasperWA)
• Up to v0.10.0 #118 (CasperWA)
• Update CI workflow #114 (CasperWA)

v0.9.0 (2020-08-31)

Full Changelog

Implemented enhancements:

• Add type field to /info/structures #92
• Add nperiodic_dimensions #91
• Initialize "fresh" AiiDA database more easily #58

Closed issues:

• Update README #24

Merged pull requests:

• Up to v0.9.0 #111 (CasperWA)
• Update to v0.9.0 #110 (CasperWA)
• Update dependencies and pre-commit #109 (CasperWA)
• Rely on optimade for certain dependencies #106 (CasperWA)
• Update dependencies #105 (CasperWA)
• Update optimade[mongo] requirement from ~=0.10.0 to ~=0.11.0 #97 (dependabot[bot])
• Move dependencies to dedicated requirements files #96 (CasperWA)
• Create Dependabot config file #95 (dependabot-preview[bot])
• Minor clean ups #94 (CasperWA)
• Add new fields #93 (CasperWA)
• Update to optimade v0.9.7 #89 (CasperWA)
• aiida-optimade CLI #85 (CasperWA)

v0.8.0 (2020-06-18)

Full Changelog

Implemented enhancements:

• Add "sortable" key to /info/structures.properties + add provider-specific properties #83
• /links-endpoint is missing #81

Closed issues:

• No tests for functionalities introduced in #72 #73

Merged pull requests:

• Up to v0.8.0 #88 (CasperWA)
• Up to v0.8.0 #87 (CasperWA)
• Use /links router directly from optimade-python-tools #86 (CasperWA)
• Add sortable key and provider-specific properties to /info/structures #84 (CasperWA)
• Add more tests (based on optimade-python-tools) #74 (CasperWA)

v0.7.0 (2020-05-25)

Full Changelog

Fixed bugs:

• Codecov.yml - Wrong key 'threshold' #77
• ReDoc redirects incorrectly for custom base URLs #71

Closed issues:

• Missing files in sdist #75
• Update to optimade-python-tools v0.8 #69
• Update to AiiDA v1.2 #68
• Update OPTIMADE capitalization #66

Merged pull requests:

• Up to v0.7.0 #80 (CasperWA)
• Update to v0.7.0 #79 (CasperWA)
• Use threshold properly in .codecov.yml #78 (CasperWA)
• Include missing files in sdist #76 (thatch)
• Redirect special OpenAPI endpoints for custom base URLs #72 (CasperWA)
• Update to optimade-python-tools v0.8.0 #70 (CasperWA)
• Update OPTIMADE capitalization #67 (CasperWA)

v0.6.1 (2020-03-16)

Full Changelog

Merged pull requests:

• Release v0.6.1 #64 (CasperWA)
• Up to v0.6.1 #63 (CasperWA)
• Update to OPTIMADE Python tools v0.7.0 #62 (CasperWA)

v0.6.0 (2020-03-06)

Full Changelog

Closed issues:

• Problem with CI - PostgreSQL #56
• add docker tests #43

Merged pull requests:

• Up version in code to v0.6.0 #61 (CasperWA)
• Up to v0.6.0 #60 (CasperWA)
• Up to optimade v0.6 #59 (CasperWA)
• Fix CI #57 (CasperWA)
• Test /structures endpoint requests for Docker CI #55 (CasperWA)

v0.5.0 (2020-02-13)

Full Changelog

Fixed bugs:

• Extensions endpoint (and sub-endpoints) are not working for Materials Cloud servers #26

Closed issues:

• Use aiida-core==1.1.0 #49
• Implement versioned URLs #48
• Make dockerfile install specific optimade-python-tools version #44
• automatic pagination? #25

Merged pull requests:

• Bump to v0.5.0 #54 (CasperWA)
• Bump to v0.5.0 #53 (CasperWA)
• Use ResourceMapper from optimade #52 (CasperWA)
• Introduce versioned base URLs #51 (CasperWA)
• Bump to aiida-core~=1.1.0 #50 (CasperWA)
• Merge develop into mcloud #47 (CasperWA)
• Add AiiDA version dependency badge #46 (CasperWA)
• Add OPTiMaDe Python tools version to docker #45 (CasperWA)
• Update session handling per request as per new AiiDA PR 3708 #34 (CasperWA)

v0.4.1 (2020-01-20)

Full Changelog

Merged pull requests:

• Update mcloud to v0.4.1 #42 (CasperWA)
• Bump to v0.4.1 #41 (CasperWA)
• Add updates to docker files from mcloud branch - bump to v0.4.1 #40 (CasperWA)
• Reuse tools from optimade-python-tools #39 (CasperWA)

v0.4.0 (2020-01-19)

Full Changelog

Fixed bugs:

• Django backend is not working properly #35
• Update to pydantic v1 #27
• Codecov Action is not working #18

Merged pull requests:

• Up mcloud branch to v0.4.0 #38 (CasperWA)
• Merge pull request #36 from aiidateam/develop #37 (CasperWA)
• Up to v0.4.0 #36 (CasperWA)
• Up to OPTiMaDe v0.10.1, up package to v0.4.0 #33 (CasperWA)
• Use optimade.__api_version__ instead of CONFIG #32 (CasperWA)
• Fix docker #31 (ltalirz)
• Add meta.implementation #30 (CasperWA)
• Create server.cfg for GH Actions tests #29 (CasperWA)
• Update to pydantic v1 #28 (CasperWA)
• Update AiiDA session middleware #23 (CasperWA)
• Set OPTiMaDe version to 0.10.0 #22 (CasperWA)
• Up to v0.3.0 #20 (CasperWA)
• Add package version assertion for publish to PyPI #16 (CasperWA)
• Publish via actions #15 (CasperWA)
• Use server.cfg as implemented in tools #14 (CasperWA)
• Use GitHub Actions #12 (CasperWA)

v0.3.0 (2019-12-16)

Full Changelog

Merged pull requests:

• Up to v0.3.0 #21 (CasperWA)

v0.2.0 (2019-12-03)

Full Changelog

Closed issues:

• HTTPException #6
• UrlStr not found #5

Merged pull requests:

• Develop #11 (CasperWA)
• Update docker setup #7 (ltalirz)
• [DO-NOT-MERGE] OPTiMaDe v0.10 #4 (CasperWA)

* This Changelog was automatically generated by github_changelog_generator