diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 00000000..25148203 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,544 @@ +# Changelog + +## [Unreleased](https://github.com/aiidateam/aiida-optimade/tree/HEAD) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.20.0...HEAD) + +**Closed issues:** + +- Add support to python 3.10 [\#359](https://github.com/aiidateam/aiida-optimade/issues/359) + +## [v0.20.0](https://github.com/aiidateam/aiida-optimade/tree/v0.20.0) (2022-07-27) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.19.0...v0.20.0) + +**Fixed bugs:** + +- Missing dependencies in CI auto-merge workflow [\#293](https://github.com/aiidateam/aiida-optimade/issues/293) +- Bug in auto-merge CI workflow [\#291](https://github.com/aiidateam/aiida-optimade/issues/291) +- \[MaterialsCloud\] OpenAPI \(and all /extensions/\*\) not available [\#169](https://github.com/aiidateam/aiida-optimade/issues/169) + +**Closed issues:** + +- Update CI/CD to be more automatic [\#288](https://github.com/aiidateam/aiida-optimade/issues/288) + +**Merged pull requests:** + +- fix `skip: 0` case [\#373](https://github.com/aiidateam/aiida-optimade/pull/373) ([eimrek](https://github.com/eimrek)) +- Update dependencies [\#371](https://github.com/aiidateam/aiida-optimade/pull/371) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#369](https://github.com/aiidateam/aiida-optimade/pull/369) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#367](https://github.com/aiidateam/aiida-optimade/pull/367) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#365](https://github.com/aiidateam/aiida-optimade/pull/365) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#363](https://github.com/aiidateam/aiida-optimade/pull/363) ([CasperWA](https://github.com/CasperWA)) +- Fix/openapi endpoints [\#361](https://github.com/aiidateam/aiida-optimade/pull/361) ([eimrek](https://github.com/eimrek)) +- Update dependencies [\#360](https://github.com/aiidateam/aiida-optimade/pull/360) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#354](https://github.com/aiidateam/aiida-optimade/pull/354) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#352](https://github.com/aiidateam/aiida-optimade/pull/352) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#350](https://github.com/aiidateam/aiida-optimade/pull/350) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#347](https://github.com/aiidateam/aiida-optimade/pull/347) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#346](https://github.com/aiidateam/aiida-optimade/pull/346) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#343](https://github.com/aiidateam/aiida-optimade/pull/343) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#337](https://github.com/aiidateam/aiida-optimade/pull/337) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#335](https://github.com/aiidateam/aiida-optimade/pull/335) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#332](https://github.com/aiidateam/aiida-optimade/pull/332) ([CasperWA](https://github.com/CasperWA)) +- Using pytest move route test class to functions, where fixtures can be used to set variables [\#330](https://github.com/aiidateam/aiida-optimade/pull/330) ([unkcpz](https://github.com/unkcpz)) +- Update dependencies [\#321](https://github.com/aiidateam/aiida-optimade/pull/321) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#317](https://github.com/aiidateam/aiida-optimade/pull/317) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#314](https://github.com/aiidateam/aiida-optimade/pull/314) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#312](https://github.com/aiidateam/aiida-optimade/pull/312) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#310](https://github.com/aiidateam/aiida-optimade/pull/310) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#308](https://github.com/aiidateam/aiida-optimade/pull/308) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#305](https://github.com/aiidateam/aiida-optimade/pull/305) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#303](https://github.com/aiidateam/aiida-optimade/pull/303) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#301](https://github.com/aiidateam/aiida-optimade/pull/301) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#299](https://github.com/aiidateam/aiida-optimade/pull/299) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#297](https://github.com/aiidateam/aiida-optimade/pull/297) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#296](https://github.com/aiidateam/aiida-optimade/pull/296) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#295](https://github.com/aiidateam/aiida-optimade/pull/295) ([CasperWA](https://github.com/CasperWA)) +- Install `requests` for auto-merge CI [\#294](https://github.com/aiidateam/aiida-optimade/pull/294) ([CasperWA](https://github.com/CasperWA)) +- Fix bash variable naming [\#292](https://github.com/aiidateam/aiida-optimade/pull/292) ([CasperWA](https://github.com/CasperWA)) +- Update CI and CD [\#289](https://github.com/aiidateam/aiida-optimade/pull/289) ([CasperWA](https://github.com/CasperWA)) +- Update optimade\[mongo\] requirement from ~=0.16.3 to ~=0.16.4 [\#286](https://github.com/aiidateam/aiida-optimade/pull/286) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update dependencies & use vMAJOR for GH Actions [\#285](https://github.com/aiidateam/aiida-optimade/pull/285) ([CasperWA](https://github.com/CasperWA)) + +## [v0.19.0](https://github.com/aiidateam/aiida-optimade/tree/v0.19.0) (2021-09-07) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.18.0...v0.19.0) + +**Fixed bugs:** + +- Some anonymous chemical formulae are not reduced [\#279](https://github.com/aiidateam/aiida-optimade/issues/279) + +**Merged pull requests:** + +- Update dependencies [\#282](https://github.com/aiidateam/aiida-optimade/pull/282) ([CasperWA](https://github.com/CasperWA)) +- Bump codecov/codecov-action from 2.0.2 to 2.0.3 [\#278](https://github.com/aiidateam/aiida-optimade/pull/278) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update dependencies & GH Actions [\#277](https://github.com/aiidateam/aiida-optimade/pull/277) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#274](https://github.com/aiidateam/aiida-optimade/pull/274) ([CasperWA](https://github.com/CasperWA)) +- Invoke task update to optimade v0.16.2 [\#271](https://github.com/aiidateam/aiida-optimade/pull/271) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#270](https://github.com/aiidateam/aiida-optimade/pull/270) ([CasperWA](https://github.com/CasperWA)) +- Bump CasperWA/push-protected from 2.3.0 to 2.4.0 [\#267](https://github.com/aiidateam/aiida-optimade/pull/267) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Bump codecov/codecov-action from 2.0.1 to 2.0.2 [\#266](https://github.com/aiidateam/aiida-optimade/pull/266) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update dependencies and GH Actions [\#265](https://github.com/aiidateam/aiida-optimade/pull/265) ([CasperWA](https://github.com/CasperWA)) + +## [v0.18.0](https://github.com/aiidateam/aiida-optimade/tree/v0.18.0) (2021-07-15) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.17.0...v0.18.0) + +**Closed issues:** + +- Remove usage of CODECOV\_TOKEN [\#233](https://github.com/aiidateam/aiida-optimade/issues/233) + +**Merged pull requests:** + +- Slightly optimize retrieving set of extras fields [\#262](https://github.com/aiidateam/aiida-optimade/pull/262) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#252](https://github.com/aiidateam/aiida-optimade/pull/252) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#248](https://github.com/aiidateam/aiida-optimade/pull/248) ([CasperWA](https://github.com/CasperWA)) +- Remove dependencies gotten from aiida-core [\#247](https://github.com/aiidateam/aiida-optimade/pull/247) ([CasperWA](https://github.com/CasperWA)) +- Update GH actions [\#243](https://github.com/aiidateam/aiida-optimade/pull/243) ([CasperWA](https://github.com/CasperWA)) +- Update aiida-core requirement from ~=1.6.1 to ~=1.6.3 [\#236](https://github.com/aiidateam/aiida-optimade/pull/236) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update pylint requirement from ~=2.7 to ~=2.8 [\#235](https://github.com/aiidateam/aiida-optimade/pull/235) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Remove use of CODECOV\_TOKEN [\#234](https://github.com/aiidateam/aiida-optimade/pull/234) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#232](https://github.com/aiidateam/aiida-optimade/pull/232) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#226](https://github.com/aiidateam/aiida-optimade/pull/226) ([CasperWA](https://github.com/CasperWA)) + +## [v0.17.0](https://github.com/aiidateam/aiida-optimade/tree/v0.17.0) (2021-03-05) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.16.3...v0.17.0) + +**Merged pull requests:** + +- Update dependencies [\#223](https://github.com/aiidateam/aiida-optimade/pull/223) ([CasperWA](https://github.com/CasperWA)) +- Add possibility to init MongoDB from file [\#220](https://github.com/aiidateam/aiida-optimade/pull/220) ([CasperWA](https://github.com/CasperWA)) + +## [v0.16.3](https://github.com/aiidateam/aiida-optimade/tree/v0.16.3) (2021-03-02) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.16.2...v0.16.3) + +**Merged pull requests:** + +- Update optimade\[mongo\] requirement from ~=0.13.1 to ~=0.13.2 [\#219](https://github.com/aiidateam/aiida-optimade/pull/219) ([dependabot[bot]](https://github.com/apps/dependabot)) + +## [v0.16.2](https://github.com/aiidateam/aiida-optimade/tree/v0.16.2) (2021-03-01) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.16.1...v0.16.2) + +**Merged pull requests:** + +- Update dependencies [\#218](https://github.com/aiidateam/aiida-optimade/pull/218) ([CasperWA](https://github.com/CasperWA)) + +## [v0.16.1](https://github.com/aiidateam/aiida-optimade/tree/v0.16.1) (2021-02-22) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.16.0...v0.16.1) + +**Fixed bugs:** + +- Ensure setting logging level from env var [\#215](https://github.com/aiidateam/aiida-optimade/pull/215) ([CasperWA](https://github.com/CasperWA)) + +## [v0.16.0](https://github.com/aiidateam/aiida-optimade/tree/v0.16.0) (2021-02-22) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.15.0...v0.16.0) + +**Implemented enhancements:** + +- Update mass field [\#211](https://github.com/aiidateam/aiida-optimade/issues/211) + +**Closed issues:** + +- Mass not validating [\#212](https://github.com/aiidateam/aiida-optimade/issues/212) + +**Merged pull requests:** + +- Update dependencies [\#214](https://github.com/aiidateam/aiida-optimade/pull/214) ([CasperWA](https://github.com/CasperWA)) +- Update species.mass [\#213](https://github.com/aiidateam/aiida-optimade/pull/213) ([CasperWA](https://github.com/CasperWA)) + +## [v0.15.0](https://github.com/aiidateam/aiida-optimade/tree/v0.15.0) (2021-02-16) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.14.1...v0.15.0) + +**Implemented enhancements:** + +- Better support for large databases [\#202](https://github.com/aiidateam/aiida-optimade/issues/202) + +**Fixed bugs:** + +- Update invoke tasks to update new files [\#205](https://github.com/aiidateam/aiida-optimade/pull/205) ([CasperWA](https://github.com/CasperWA)) + +**Merged pull requests:** + +- Use MongoDB for backend [\#204](https://github.com/aiidateam/aiida-optimade/pull/204) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#203](https://github.com/aiidateam/aiida-optimade/pull/203) ([CasperWA](https://github.com/CasperWA)) +- Use Python3.8 and update pip+more for Dockerfile [\#199](https://github.com/aiidateam/aiida-optimade/pull/199) ([CasperWA](https://github.com/CasperWA)) + +## [v0.14.1](https://github.com/aiidateam/aiida-optimade/tree/v0.14.1) (2021-02-08) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.14.0...v0.14.1) + +**Fixed bugs:** + +- last\_modified is changed to current time on each GET request [\#197](https://github.com/aiidateam/aiida-optimade/issues/197) + +**Merged pull requests:** + +- Ensure DB is not touched during regular requests [\#198](https://github.com/aiidateam/aiida-optimade/pull/198) ([CasperWA](https://github.com/CasperWA)) +- Update pre-commit requirement from ~=2.9 to ~=2.10 [\#196](https://github.com/aiidateam/aiida-optimade/pull/196) ([dependabot[bot]](https://github.com/apps/dependabot)) + +## [v0.14.0](https://github.com/aiidateam/aiida-optimade/tree/v0.14.0) (2021-01-20) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.13.1...v0.14.0) + +**Implemented enhancements:** + +- Use only 1 retrieval query for similar requests [\#191](https://github.com/aiidateam/aiida-optimade/pull/191) ([CasperWA](https://github.com/CasperWA)) + +**Merged pull requests:** + +- Update dependencies [\#195](https://github.com/aiidateam/aiida-optimade/pull/195) ([CasperWA](https://github.com/CasperWA)) +- Update tqdm requirement from ~=4.55 to ~=4.56 [\#190](https://github.com/aiidateam/aiida-optimade/pull/190) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update optimade\[mongo\] requirement from ~=0.12.5 to ~=0.12.6 [\#187](https://github.com/aiidateam/aiida-optimade/pull/187) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Extend CI job run times [\#186](https://github.com/aiidateam/aiida-optimade/pull/186) ([CasperWA](https://github.com/CasperWA)) + +## [v0.13.1](https://github.com/aiidateam/aiida-optimade/tree/v0.13.1) (2021-01-08) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.13.0...v0.13.1) + +**Implemented enhancements:** + +- Don't use @calcfunction for CifData initialization [\#185](https://github.com/aiidateam/aiida-optimade/pull/185) ([CasperWA](https://github.com/CasperWA)) + +## [v0.13.0](https://github.com/aiidateam/aiida-optimade/tree/v0.13.0) (2021-01-08) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.12.0...v0.13.0) + +**Implemented enhancements:** + +- Also use CifData [\#9](https://github.com/aiidateam/aiida-optimade/issues/9) + +**Merged pull requests:** + +- Add support for CifData [\#183](https://github.com/aiidateam/aiida-optimade/pull/183) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#182](https://github.com/aiidateam/aiida-optimade/pull/182) ([CasperWA](https://github.com/CasperWA)) +- Update uvicorn requirement from ~=0.13.1 to ~=0.13.2 [\#178](https://github.com/aiidateam/aiida-optimade/pull/178) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update dependencies [\#177](https://github.com/aiidateam/aiida-optimade/pull/177) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#173](https://github.com/aiidateam/aiida-optimade/pull/173) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#170](https://github.com/aiidateam/aiida-optimade/pull/170) ([CasperWA](https://github.com/CasperWA)) + +## [v0.12.0](https://github.com/aiidateam/aiida-optimade/tree/v0.12.0) (2020-11-16) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.11.0...v0.12.0) + +**Implemented enhancements:** + +- Exclude AiiDA-specific fields in response if excluded in `response_fields` [\#149](https://github.com/aiidateam/aiida-optimade/issues/149) + +**Fixed bugs:** + +- Provider-specific field included without prefix [\#157](https://github.com/aiidateam/aiida-optimade/issues/157) +- elements\_ratios [\#8](https://github.com/aiidateam/aiida-optimade/issues/8) + +**Closed issues:** + +- response\_fields not respected [\#161](https://github.com/aiidateam/aiida-optimade/issues/161) +- Improve outputs and testing of the CLI calc command [\#156](https://github.com/aiidateam/aiida-optimade/issues/156) +- Use latest version of OPTIMADE validator in CI [\#123](https://github.com/aiidateam/aiida-optimade/issues/123) + +**Merged pull requests:** + +- Improve calc output and update tests [\#163](https://github.com/aiidateam/aiida-optimade/pull/163) ([CasperWA](https://github.com/CasperWA)) +- Store float values as hex strings in AiiDA DB [\#162](https://github.com/aiidateam/aiida-optimade/pull/162) ([CasperWA](https://github.com/CasperWA)) +- Use aliases when handling response\_fields [\#159](https://github.com/aiidateam/aiida-optimade/pull/159) ([CasperWA](https://github.com/CasperWA)) +- Update aiida-core requirement from ~=1.4.3 to ~=1.5.0 [\#158](https://github.com/aiidateam/aiida-optimade/pull/158) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update aiida-core requirement from ~=1.4.2 to ~=1.4.3 [\#155](https://github.com/aiidateam/aiida-optimade/pull/155) ([dependabot[bot]](https://github.com/apps/dependabot)) + +## [v0.11.0](https://github.com/aiidateam/aiida-optimade/tree/v0.11.0) (2020-11-06) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.10.3...v0.11.0) + +**Implemented enhancements:** + +- Recalculate specific fields only [\#150](https://github.com/aiidateam/aiida-optimade/issues/150) +- Add progress bar using tqdm [\#153](https://github.com/aiidateam/aiida-optimade/pull/153) ([CasperWA](https://github.com/CasperWA)) + +**Fixed bugs:** + +- chemical\_formula\_anonymous should sort with descending elements' proportion [\#148](https://github.com/aiidateam/aiida-optimade/issues/148) + +**Merged pull requests:** + +- Move imports into relevant functions and branches [\#154](https://github.com/aiidateam/aiida-optimade/pull/154) ([CasperWA](https://github.com/CasperWA)) +- Add `check-sdist-action` GH Action in new jobs [\#152](https://github.com/aiidateam/aiida-optimade/pull/152) ([CasperWA](https://github.com/CasperWA)) +- Introduce 'aiida-optimade calc' CLI command [\#151](https://github.com/aiidateam/aiida-optimade/pull/151) ([CasperWA](https://github.com/CasperWA)) +- Update optimade\[mongo\] requirement from ~=0.12.1 to ~=0.12.3 [\#147](https://github.com/aiidateam/aiida-optimade/pull/147) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update pre-commit requirement from ~=2.7 to ~=2.8 [\#146](https://github.com/aiidateam/aiida-optimade/pull/146) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Bump CasperWA/push-protected from v1 to v2.1.0 [\#145](https://github.com/aiidateam/aiida-optimade/pull/145) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update uvicorn requirement from ~=0.12.1 to ~=0.12.2 [\#143](https://github.com/aiidateam/aiida-optimade/pull/143) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Complete update of AiiDA-Core to v1.4.2 [\#142](https://github.com/aiidateam/aiida-optimade/pull/142) ([CasperWA](https://github.com/CasperWA)) +- Update uvicorn requirement from ~=0.11.8 to ~=0.12.1 [\#141](https://github.com/aiidateam/aiida-optimade/pull/141) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Update aiida-core requirement from ~=1.4.1 to ~=1.4.2 [\#140](https://github.com/aiidateam/aiida-optimade/pull/140) ([dependabot[bot]](https://github.com/apps/dependabot)) + +## [v0.10.3](https://github.com/aiidateam/aiida-optimade/tree/v0.10.3) (2020-09-28) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.10.2...v0.10.3) + +**Fixed bugs:** + +- KeyError with "optimade init" and "optimade run" [\#126](https://github.com/aiidateam/aiida-optimade/issues/126) + +**Merged pull requests:** + +- Update dependencies [\#139](https://github.com/aiidateam/aiida-optimade/pull/139) ([CasperWA](https://github.com/CasperWA)) +- Default configuration to config.json in repo [\#134](https://github.com/aiidateam/aiida-optimade/pull/134) ([CasperWA](https://github.com/CasperWA)) +- Don't do codecov pre-commit hook in CI [\#133](https://github.com/aiidateam/aiida-optimade/pull/133) ([CasperWA](https://github.com/CasperWA)) + +## [v0.10.2](https://github.com/aiidateam/aiida-optimade/tree/v0.10.2) (2020-09-28) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.10.1...v0.10.2) + +**Implemented enhancements:** + +- Force re-calculation in `aiida-optimade init` [\#128](https://github.com/aiidateam/aiida-optimade/issues/128) + +**Closed issues:** + +- Initialize AiiDA database in Dockerfile [\#131](https://github.com/aiidateam/aiida-optimade/issues/131) + +**Merged pull requests:** + +- Initialize db before starting server in Docker [\#132](https://github.com/aiidateam/aiida-optimade/pull/132) ([CasperWA](https://github.com/CasperWA)) +- Add -f/--force option to aiida-optimade init [\#130](https://github.com/aiidateam/aiida-optimade/pull/130) ([CasperWA](https://github.com/CasperWA)) + +## [v0.10.1](https://github.com/aiidateam/aiida-optimade/tree/v0.10.1) (2020-09-25) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.10.0...v0.10.1) + +**Fixed bugs:** + +- Add server to `/links` endpoint in debug mode [\#124](https://github.com/aiidateam/aiida-optimade/issues/124) +- The floating point conversion treats negative numbers as zero [\#120](https://github.com/aiidateam/aiida-optimade/issues/120) + +**Merged pull requests:** + +- Point to develop branch for README badge [\#129](https://github.com/aiidateam/aiida-optimade/pull/129) ([CasperWA](https://github.com/CasperWA)) +- Publish via GH releases [\#127](https://github.com/aiidateam/aiida-optimade/pull/127) ([CasperWA](https://github.com/CasperWA)) +- Add local server to /links-endpoint if debug mode [\#125](https://github.com/aiidateam/aiida-optimade/pull/125) ([CasperWA](https://github.com/CasperWA)) +- Pin the OPTIMADE validator version to version 0.12.0. [\#122](https://github.com/aiidateam/aiida-optimade/pull/122) ([csadorf](https://github.com/csadorf)) +- Fix issue \#120. [\#121](https://github.com/aiidateam/aiida-optimade/pull/121) ([csadorf](https://github.com/csadorf)) + +## [v0.10.0](https://github.com/aiidateam/aiida-optimade/tree/v0.10.0) (2020-09-18) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.9.0...v0.10.0) + +**Implemented enhancements:** + +- Use OPTIMADE Validator Action in CI [\#113](https://github.com/aiidateam/aiida-optimade/issues/113) + +**Fixed bugs:** + +- Fix OPTIMADE version updater invoke task [\#112](https://github.com/aiidateam/aiida-optimade/pull/112) ([CasperWA](https://github.com/CasperWA)) + +**Closed issues:** + +- Return HTTP code 553 for incorrect versioned base URL [\#116](https://github.com/aiidateam/aiida-optimade/issues/116) + +**Merged pull requests:** + +- Release v0.10.0 [\#119](https://github.com/aiidateam/aiida-optimade/pull/119) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.10.0 [\#118](https://github.com/aiidateam/aiida-optimade/pull/118) ([CasperWA](https://github.com/CasperWA)) +- Update CI workflow [\#114](https://github.com/aiidateam/aiida-optimade/pull/114) ([CasperWA](https://github.com/CasperWA)) + +## [v0.9.0](https://github.com/aiidateam/aiida-optimade/tree/v0.9.0) (2020-08-31) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.8.0...v0.9.0) + +**Implemented enhancements:** + +- Add `type` field to `/info/structures` [\#92](https://github.com/aiidateam/aiida-optimade/issues/92) +- Add `nperiodic_dimensions` [\#91](https://github.com/aiidateam/aiida-optimade/issues/91) +- Initialize "fresh" AiiDA database more easily [\#58](https://github.com/aiidateam/aiida-optimade/issues/58) + +**Closed issues:** + +- Update README [\#24](https://github.com/aiidateam/aiida-optimade/issues/24) + +**Merged pull requests:** + +- Up to v0.9.0 [\#111](https://github.com/aiidateam/aiida-optimade/pull/111) ([CasperWA](https://github.com/CasperWA)) +- Update to v0.9.0 [\#110](https://github.com/aiidateam/aiida-optimade/pull/110) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies and pre-commit [\#109](https://github.com/aiidateam/aiida-optimade/pull/109) ([CasperWA](https://github.com/CasperWA)) +- Rely on `optimade` for certain dependencies [\#106](https://github.com/aiidateam/aiida-optimade/pull/106) ([CasperWA](https://github.com/CasperWA)) +- Update dependencies [\#105](https://github.com/aiidateam/aiida-optimade/pull/105) ([CasperWA](https://github.com/CasperWA)) +- Update optimade\[mongo\] requirement from ~=0.10.0 to ~=0.11.0 [\#97](https://github.com/aiidateam/aiida-optimade/pull/97) ([dependabot[bot]](https://github.com/apps/dependabot)) +- Move dependencies to dedicated requirements files [\#96](https://github.com/aiidateam/aiida-optimade/pull/96) ([CasperWA](https://github.com/CasperWA)) +- Create Dependabot config file [\#95](https://github.com/aiidateam/aiida-optimade/pull/95) ([dependabot-preview[bot]](https://github.com/apps/dependabot-preview)) +- Minor clean ups [\#94](https://github.com/aiidateam/aiida-optimade/pull/94) ([CasperWA](https://github.com/CasperWA)) +- Add new fields [\#93](https://github.com/aiidateam/aiida-optimade/pull/93) ([CasperWA](https://github.com/CasperWA)) +- Update to optimade v0.9.7 [\#89](https://github.com/aiidateam/aiida-optimade/pull/89) ([CasperWA](https://github.com/CasperWA)) +- aiida-optimade CLI [\#85](https://github.com/aiidateam/aiida-optimade/pull/85) ([CasperWA](https://github.com/CasperWA)) + +## [v0.8.0](https://github.com/aiidateam/aiida-optimade/tree/v0.8.0) (2020-06-18) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.7.0...v0.8.0) + +**Implemented enhancements:** + +- Add "sortable" key to /info/structures.properties + add provider-specific properties [\#83](https://github.com/aiidateam/aiida-optimade/issues/83) +- /links-endpoint is missing [\#81](https://github.com/aiidateam/aiida-optimade/issues/81) + +**Closed issues:** + +- No tests for functionalities introduced in \#72 [\#73](https://github.com/aiidateam/aiida-optimade/issues/73) + +**Merged pull requests:** + +- Up to v0.8.0 [\#88](https://github.com/aiidateam/aiida-optimade/pull/88) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.8.0 [\#87](https://github.com/aiidateam/aiida-optimade/pull/87) ([CasperWA](https://github.com/CasperWA)) +- Use /links router directly from optimade-python-tools [\#86](https://github.com/aiidateam/aiida-optimade/pull/86) ([CasperWA](https://github.com/CasperWA)) +- Add sortable key and provider-specific properties to /info/structures [\#84](https://github.com/aiidateam/aiida-optimade/pull/84) ([CasperWA](https://github.com/CasperWA)) +- Add more tests \(based on optimade-python-tools\) [\#74](https://github.com/aiidateam/aiida-optimade/pull/74) ([CasperWA](https://github.com/CasperWA)) + +## [v0.7.0](https://github.com/aiidateam/aiida-optimade/tree/v0.7.0) (2020-05-25) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.6.1...v0.7.0) + +**Fixed bugs:** + +- Codecov.yml - Wrong key 'threshold' [\#77](https://github.com/aiidateam/aiida-optimade/issues/77) +- ReDoc redirects incorrectly for custom base URLs [\#71](https://github.com/aiidateam/aiida-optimade/issues/71) + +**Closed issues:** + +- Missing files in sdist [\#75](https://github.com/aiidateam/aiida-optimade/issues/75) +- Update to optimade-python-tools v0.8 [\#69](https://github.com/aiidateam/aiida-optimade/issues/69) +- Update to AiiDA v1.2 [\#68](https://github.com/aiidateam/aiida-optimade/issues/68) +- Update OPTIMADE capitalization [\#66](https://github.com/aiidateam/aiida-optimade/issues/66) + +**Merged pull requests:** + +- Up to v0.7.0 [\#80](https://github.com/aiidateam/aiida-optimade/pull/80) ([CasperWA](https://github.com/CasperWA)) +- Update to v0.7.0 [\#79](https://github.com/aiidateam/aiida-optimade/pull/79) ([CasperWA](https://github.com/CasperWA)) +- Use threshold properly in .codecov.yml [\#78](https://github.com/aiidateam/aiida-optimade/pull/78) ([CasperWA](https://github.com/CasperWA)) +- Include missing files in sdist [\#76](https://github.com/aiidateam/aiida-optimade/pull/76) ([thatch](https://github.com/thatch)) +- Redirect special OpenAPI endpoints for custom base URLs [\#72](https://github.com/aiidateam/aiida-optimade/pull/72) ([CasperWA](https://github.com/CasperWA)) +- Update to optimade-python-tools v0.8.0 [\#70](https://github.com/aiidateam/aiida-optimade/pull/70) ([CasperWA](https://github.com/CasperWA)) +- Update OPTIMADE capitalization [\#67](https://github.com/aiidateam/aiida-optimade/pull/67) ([CasperWA](https://github.com/CasperWA)) + +## [v0.6.1](https://github.com/aiidateam/aiida-optimade/tree/v0.6.1) (2020-03-16) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.6.0...v0.6.1) + +**Merged pull requests:** + +- Release v0.6.1 [\#64](https://github.com/aiidateam/aiida-optimade/pull/64) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.6.1 [\#63](https://github.com/aiidateam/aiida-optimade/pull/63) ([CasperWA](https://github.com/CasperWA)) +- Update to OPTIMADE Python tools v0.7.0 [\#62](https://github.com/aiidateam/aiida-optimade/pull/62) ([CasperWA](https://github.com/CasperWA)) + +## [v0.6.0](https://github.com/aiidateam/aiida-optimade/tree/v0.6.0) (2020-03-06) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.5.0...v0.6.0) + +**Closed issues:** + +- Problem with CI - PostgreSQL [\#56](https://github.com/aiidateam/aiida-optimade/issues/56) +- add docker tests [\#43](https://github.com/aiidateam/aiida-optimade/issues/43) + +**Merged pull requests:** + +- Up version in code to v0.6.0 [\#61](https://github.com/aiidateam/aiida-optimade/pull/61) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.6.0 [\#60](https://github.com/aiidateam/aiida-optimade/pull/60) ([CasperWA](https://github.com/CasperWA)) +- Up to optimade v0.6 [\#59](https://github.com/aiidateam/aiida-optimade/pull/59) ([CasperWA](https://github.com/CasperWA)) +- Fix CI [\#57](https://github.com/aiidateam/aiida-optimade/pull/57) ([CasperWA](https://github.com/CasperWA)) +- Test /structures endpoint requests for Docker CI [\#55](https://github.com/aiidateam/aiida-optimade/pull/55) ([CasperWA](https://github.com/CasperWA)) + +## [v0.5.0](https://github.com/aiidateam/aiida-optimade/tree/v0.5.0) (2020-02-13) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.4.1...v0.5.0) + +**Fixed bugs:** + +- Extensions endpoint \(and sub-endpoints\) are not working for Materials Cloud servers [\#26](https://github.com/aiidateam/aiida-optimade/issues/26) + +**Closed issues:** + +- Use aiida-core==1.1.0 [\#49](https://github.com/aiidateam/aiida-optimade/issues/49) +- Implement versioned URLs [\#48](https://github.com/aiidateam/aiida-optimade/issues/48) +- Make dockerfile install specific optimade-python-tools version [\#44](https://github.com/aiidateam/aiida-optimade/issues/44) +- automatic pagination? [\#25](https://github.com/aiidateam/aiida-optimade/issues/25) + +**Merged pull requests:** + +- Bump to v0.5.0 [\#54](https://github.com/aiidateam/aiida-optimade/pull/54) ([CasperWA](https://github.com/CasperWA)) +- Bump to v0.5.0 [\#53](https://github.com/aiidateam/aiida-optimade/pull/53) ([CasperWA](https://github.com/CasperWA)) +- Use ResourceMapper from optimade [\#52](https://github.com/aiidateam/aiida-optimade/pull/52) ([CasperWA](https://github.com/CasperWA)) +- Introduce versioned base URLs [\#51](https://github.com/aiidateam/aiida-optimade/pull/51) ([CasperWA](https://github.com/CasperWA)) +- Bump to aiida-core~=1.1.0 [\#50](https://github.com/aiidateam/aiida-optimade/pull/50) ([CasperWA](https://github.com/CasperWA)) +- Merge develop into mcloud [\#47](https://github.com/aiidateam/aiida-optimade/pull/47) ([CasperWA](https://github.com/CasperWA)) +- Add AiiDA version dependency badge [\#46](https://github.com/aiidateam/aiida-optimade/pull/46) ([CasperWA](https://github.com/CasperWA)) +- Add OPTiMaDe Python tools version to docker [\#45](https://github.com/aiidateam/aiida-optimade/pull/45) ([CasperWA](https://github.com/CasperWA)) +- Update session handling per request as per new AiiDA PR 3708 [\#34](https://github.com/aiidateam/aiida-optimade/pull/34) ([CasperWA](https://github.com/CasperWA)) + +## [v0.4.1](https://github.com/aiidateam/aiida-optimade/tree/v0.4.1) (2020-01-20) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.4.0...v0.4.1) + +**Merged pull requests:** + +- Update mcloud to v0.4.1 [\#42](https://github.com/aiidateam/aiida-optimade/pull/42) ([CasperWA](https://github.com/CasperWA)) +- Bump to v0.4.1 [\#41](https://github.com/aiidateam/aiida-optimade/pull/41) ([CasperWA](https://github.com/CasperWA)) +- Add updates to docker files from mcloud branch - bump to v0.4.1 [\#40](https://github.com/aiidateam/aiida-optimade/pull/40) ([CasperWA](https://github.com/CasperWA)) +- Reuse tools from optimade-python-tools [\#39](https://github.com/aiidateam/aiida-optimade/pull/39) ([CasperWA](https://github.com/CasperWA)) + +## [v0.4.0](https://github.com/aiidateam/aiida-optimade/tree/v0.4.0) (2020-01-19) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.3.0...v0.4.0) + +**Fixed bugs:** + +- Django backend is not working properly [\#35](https://github.com/aiidateam/aiida-optimade/issues/35) +- Update to pydantic v1 [\#27](https://github.com/aiidateam/aiida-optimade/issues/27) +- Codecov Action is not working [\#18](https://github.com/aiidateam/aiida-optimade/issues/18) + +**Merged pull requests:** + +- Up mcloud branch to v0.4.0 [\#38](https://github.com/aiidateam/aiida-optimade/pull/38) ([CasperWA](https://github.com/CasperWA)) +- Merge pull request \#36 from aiidateam/develop [\#37](https://github.com/aiidateam/aiida-optimade/pull/37) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.4.0 [\#36](https://github.com/aiidateam/aiida-optimade/pull/36) ([CasperWA](https://github.com/CasperWA)) +- Up to OPTiMaDe v0.10.1, up package to v0.4.0 [\#33](https://github.com/aiidateam/aiida-optimade/pull/33) ([CasperWA](https://github.com/CasperWA)) +- Use optimade.\_\_api\_version\_\_ instead of CONFIG [\#32](https://github.com/aiidateam/aiida-optimade/pull/32) ([CasperWA](https://github.com/CasperWA)) +- Fix docker [\#31](https://github.com/aiidateam/aiida-optimade/pull/31) ([ltalirz](https://github.com/ltalirz)) +- Add `meta.implementation` [\#30](https://github.com/aiidateam/aiida-optimade/pull/30) ([CasperWA](https://github.com/CasperWA)) +- Create server.cfg for GH Actions tests [\#29](https://github.com/aiidateam/aiida-optimade/pull/29) ([CasperWA](https://github.com/CasperWA)) +- Update to pydantic v1 [\#28](https://github.com/aiidateam/aiida-optimade/pull/28) ([CasperWA](https://github.com/CasperWA)) +- Update AiiDA session middleware [\#23](https://github.com/aiidateam/aiida-optimade/pull/23) ([CasperWA](https://github.com/CasperWA)) +- Set OPTiMaDe version to 0.10.0 [\#22](https://github.com/aiidateam/aiida-optimade/pull/22) ([CasperWA](https://github.com/CasperWA)) +- Up to v0.3.0 [\#20](https://github.com/aiidateam/aiida-optimade/pull/20) ([CasperWA](https://github.com/CasperWA)) +- Add package version assertion for publish to PyPI [\#16](https://github.com/aiidateam/aiida-optimade/pull/16) ([CasperWA](https://github.com/CasperWA)) +- Publish via actions [\#15](https://github.com/aiidateam/aiida-optimade/pull/15) ([CasperWA](https://github.com/CasperWA)) +- Use server.cfg as implemented in tools [\#14](https://github.com/aiidateam/aiida-optimade/pull/14) ([CasperWA](https://github.com/CasperWA)) +- Use GitHub Actions [\#12](https://github.com/aiidateam/aiida-optimade/pull/12) ([CasperWA](https://github.com/CasperWA)) + +## [v0.3.0](https://github.com/aiidateam/aiida-optimade/tree/v0.3.0) (2019-12-16) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/v0.2.0...v0.3.0) + +**Merged pull requests:** + +- Up to v0.3.0 [\#21](https://github.com/aiidateam/aiida-optimade/pull/21) ([CasperWA](https://github.com/CasperWA)) + +## [v0.2.0](https://github.com/aiidateam/aiida-optimade/tree/v0.2.0) (2019-12-03) + +[Full Changelog](https://github.com/aiidateam/aiida-optimade/compare/6144191f46544609fca3edf8ea2971c4841cba10...v0.2.0) + +**Closed issues:** + +- HTTPException [\#6](https://github.com/aiidateam/aiida-optimade/issues/6) +- UrlStr not found [\#5](https://github.com/aiidateam/aiida-optimade/issues/5) + +**Merged pull requests:** + +- Develop [\#11](https://github.com/aiidateam/aiida-optimade/pull/11) ([CasperWA](https://github.com/CasperWA)) +- Update docker setup [\#7](https://github.com/aiidateam/aiida-optimade/pull/7) ([ltalirz](https://github.com/ltalirz)) +- \[DO-NOT-MERGE\] OPTiMaDe v0.10 [\#4](https://github.com/aiidateam/aiida-optimade/pull/4) ([CasperWA](https://github.com/CasperWA)) + + + +\* *This Changelog was automatically generated by [github_changelog_generator](https://github.com/github-changelog-generator/github-changelog-generator)* diff --git a/aiida_optimade/__init__.py b/aiida_optimade/__init__.py index 11ac8e1a..5f4bb0b3 100644 --- a/aiida_optimade/__init__.py +++ b/aiida_optimade/__init__.py @@ -1 +1 @@ -__version__ = "0.19.0" +__version__ = "0.20.0" diff --git a/aiida_optimade/config.json b/aiida_optimade/config.json index c33dcfa6..c8167253 100644 --- a/aiida_optimade/config.json +++ b/aiida_optimade/config.json @@ -12,7 +12,7 @@ }, "implementation": { "name": "aiida-optimade", - "version": "0.19.0", + "version": "0.20.0", "source_url": "https://github.com/aiidateam/aiida-optimade", "maintainer": {"email": "casper.andersen@epfl.ch"} }, diff --git a/setup.json b/setup.json index 6a11a7b6..e76c87ec 100644 --- a/setup.json +++ b/setup.json @@ -1,6 +1,6 @@ { "name": "aiida-optimade", - "version": "0.19.0", + "version": "0.20.0", "url": "https://github.com/aiidateam/aiida-optimade", "license": "MIT License", "author": "Casper Welzel Andersen", diff --git a/tests/static/test_config.json b/tests/static/test_config.json index c6ed3a46..63f0a6cc 100644 --- a/tests/static/test_config.json +++ b/tests/static/test_config.json @@ -13,7 +13,7 @@ }, "implementation": { "name": "aiida-optimade", - "version": "0.19.0", + "version": "0.20.0", "source_url": "https://github.com/aiidateam/aiida-optimade", "maintainer": {"email": "casper.andersen@epfl.ch"} },