Releases: SINTEF/oteapi-optimade
v0.6.0.dev0
Changelog
v0.6.0.dev0 (2024-09-04)
Support modern session handling in OTEAPI Core
From OTEAPI Core v0.7.0, sessions are handled differently in strategies, leading to signature changes in the strategy methods.
This development release version matches the current development release version(s) of OTEAPI Core (and OTELib).
Single entity OPTIMADE Structure Resource
A single entity has been added to parse an OPTIMADE Structure resource.
The DLite parse strategy has been updated to support this new entity.
Furthermore, utility/helper functions to parse the resulting species and assemblies data are available at oteapi_optimade.parse_species() and oteapi_optimade.parse_assemblies(), respectively.
DX updates
The permanent dependencies branch has been removed in favor of using Dependabot's groups feature and merging everything directly into main.
Implemented enhancements:
- Stop using the permanent dependencies branch #254
- Support new OTEAPI session handling #213
- Minimize SOFT data model to a single file #195
Merged pull requests:
- Use proper packages #258 (@CasperWA)
- Remove everything to do with the permanent dependencies branch #255 (@CasperWA)
- Support OTEAPI Core v0.7 #236 (@CasperWA)
- Single SOFT entity for structure resource #196 (@CasperWA)
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Contributors
Assets 2
v0.5.1
Changelog
v0.5.1 (2024-09-03)
Update to latest dependencies
Update dependencies to support the latest core libraries.
This release is done almost immediately prior to the v0.6.0.dev0 release, which will support the upcoming re-design of OTEAPI Core and the use of sessions.
Fixed bugs:
- Use Trusted Publishers with PyPI #252
Merged pull requests:
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Contributors
Assets 2
v0.5.0
Migrate to pydantic v2
Migrate from pydantic v1 to v2, supporting the latest versions of OTEAPI-related packages.
Changelog
v0.5.0 (2024-03-07)
Implemented enhancements:
- Migrate to pydantic v2 #163
Fixed bugs:
- Pin to specific
oteapidocker image version for testing #187
Merged pull requests:
- Pin oteapi docker image to pre-pydantic v2 #188 (@CasperWA)
- Upgrade ruff rules and more #183 (@CasperWA)
- Migrate to pydantic v2 #182 (@CasperWA)
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v0.4.2
Update DLite support
Support the latest DLite versions (v0.4.x).
Changelog
v0.4.2 (2023-10-26)
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v0.4.1
Fix populating assemblies and species
Populating assemblies and species for the DLite parse strategy was broken - this patch update is mainly here to fix that.
Changelog
v0.4.1 (2023-10-26)
Fixed bugs:
- Invalid use of logging #174
- OPTIMADE plugin produces empty instances of http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies #162
Merged pull requests:
- Properly create assemblies and species #172 (@CasperWA)
- Proper use of logging #171 (@jesper-friis)
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Contributors
Assets 2
v0.4.0
Examples in documentation
Outside of several fixes and QoL upgrades for developers, this update introduces Jupyter Notebook examples in the documentation for how to use the OTEAPI strategies from this repository.
Changelog
v0.4.0 (2023-10-23)
Implemented enhancements:
- Add example(s) #124
Fixed bugs:
- Wrong OPTIMADEStructureAttributes datamodel #164
- OPTIMADE plugin produces empty instances of http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies #162
- Pipeline figure not being shown in docs #144
- Updated DLite installation pathway #136
Segmentation faultfrom dlite in CI #115- init file missing in the new
dlitemodule #113
Closed issues:
- Make the JSON-serialisation of entities human readable #160
- Use ruff instead of pylint (and isort) #156
Merged pull requests:
- Write Ångström such that it is understandable by Pint in datamodel #170 (@jesper-friis)
- Update data models #169 (@CasperWA)
- Move from pylint (& isort) to ruff #157 (@CasperWA)
- Use relative link, which works only in production #145 (@CasperWA)
- Avoid DLite v0.4.0 #139 (@CasperWA)
- DLite notebook example #127 (@CasperWA)
- Add example to documentation #125 (@CasperWA)
- Add __init__ file to dlite submodule #122 (@CasperWA)
- Avoid psycopg2-binary v2.9.6 #117 (@CasperWA)
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Contributors
Assets 2
v0.3.0
Support DLite
Support for DLite has been implemented.
A custom OPTIMADE-to-DLite parser strategy has been implemented, which the existing resource strategy can utilize, if so desired.
This means one can use the resource strategy as always, but toggle a use_dlite flag to store and later utilize the found OPTIMADE structures downstream in an OTEAPI pipeline.
Changelog
v0.3.0 (2023-03-30)
Implemented enhancements:
Fixed bugs:
Closed issues:
Merged pull requests:
- Support DLite #109 (@CasperWA)
- Update to SINTEF/ci-cd v2 #105 (@CasperWA)
- Update input keywords for SINTEF/ci-cd workflows #85 (@CasperWA)
- Use CasperWA/ci-cd pre-commit hooks #69 (@CasperWA)
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v0.2.2
Full use of callable workflows
The repository now fully utilizes the callable/reusable workflows from CasperWA/ci-cd (previous CasperWA/gh-actions).
This means the invoke tasks have also been completely removed as well as the related pre-commit hooks for updating the documentation. As this latter part is an intended new development in the CasperWA/ci-cd repository, this will be re-implemented again later.
The invoke dependency has been removed.
Changelog
v0.2.2 (2022-07-06)
Implemented enhancements:
Fixed bugs:
- New workflow is removing API reference in documentation #64
Closed issues:
- Update to new repository name for callable workflows #66
Merged pull requests:
- Use new repo name for callable workflows repo #67 (CasperWA)
- Properly create API reference and clean up #65 (CasperWA)
v0.2.1 (2022-07-01)
Closed issues:
- Set
test: falsefor publish workflow #61
Merged pull requests:
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v0.2.1-alpha.1
Test release
This is a test release for testing the new workflow setup.
It will publish to TestPyPI and not deploy the documentation.
Changelog
v0.2.1-alpha.1 (2022-07-01)
Implemented enhancements:
- Auto-merge generated PR from new workflow #49
- Properly update dependencies #46
- Use CasperWA/gh-actions workflows #60 (CasperWA)
Fixed bugs:
- New workflow failing #48
Merged pull requests:
- [Auto-generated] Update dependencies #53 (TEAM4-0)
- [Auto-generated] Update dependencies #52 (TEAM4-0)
- Auto-merge new CD workflow-generated PR #50 (CasperWA)
- New CD workflow to update dependencies in pyproject.toml #47 (CasperWA)
- [Auto-generated] Update dependencies #44 (TEAM4-0)
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v0.2.1
A proper (test) release
This is the (final) test for the new release workflow.
Note: The previous version (v0.2.1-alpha.1) will not be removed, and can be found on TestPyPI.
Changelog
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