v1.0.0

Changelog

v1.0.0 (2025-04-11)

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OTEAPI OPTIMADE v1

This release marks the upgrade from in-development versions to a proper v1.
It represents the vast work that has gone into the OTE work through various EU projects; developing and utilizing the technology to bring semantically documented data through to simulators and other software that can specify what they desire, semantically, and subsequently retrieve it through OTE pipelines.

Drop Python 3.9 support

With this version Python 3.9 support is also dropped.
This matches the drop of Python 3.9 support in the OTEAPI Core package.

The minimum required Python version is now Python 3.10.
Python 3.13 test runs are added to the CI workflows.

Upgrade to OPTIMADE v1.2.0

At least concerning the structures resources, OPTIMADE v1.2.0 is now supported. This means space group properties/attributes are now be handled as intended.

Upgrade to latest OPTIMADE Python tools

As a natural extension of supporting OPTIMADE v1.2.0, the latest OPTIMADE Python tools version as of this release is also supported (v1.2.4).

Upgrade to latest DLite

The latest versions of DLite (v0.5.29) as of this release is now supported.
This version brings several updates and crucial fixes.

DX

Update dev tools, specifically add the markdownlint-cli2 dev tool and ensure Python3.10 minimum code syntax is used throughout the code base.

Merged pull requests:

• Updates to align with OTE v1 changes #295 (@CasperWA)
• Support OPTIMADE v1.2.0 & drop Python 3.9 support #294 (@CasperWA)
• Cap DLite-Python version at 0.5.23 due to SegFault #279 (@CasperWA)

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v0.6.0.dev0

Changelog

v0.6.0.dev0 (2024-09-04)

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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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v0.5.1

Changelog

v0.5.1 (2024-09-03)

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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:

• Use Trusted Publishers for publishing on PyPI #253 (@CasperWA)

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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)

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Implemented enhancements:

• Migrate to pydantic v2 #163

Fixed bugs:

• Pin to specific oteapi docker 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)

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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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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)

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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 fault from dlite in CI #115
• init file missing in the new dlite module #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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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)

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Implemented enhancements:

• Use SINTEF/ci-cd CI - Tests workflow #71
• Implement support for DLite #31

Fixed bugs:

• Fix CI/CD workflows for external usage #84
• Update to SINTEF/ci-cd instead of CasperWA/ci-cd #72

Closed issues:

• Use SINTEF/ci-cd v2 #104
• Reinstate pre-commit hooks for docs #68

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)

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Implemented enhancements:

• Update to use all workflows from CasperWA/gh-actions #63 (CasperWA)

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)

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Closed issues:

• Set test: false for publish workflow #61

Merged pull requests:

• Don't run publish workflow as a test #62 (CasperWA)

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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)

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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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