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<!-- Release notes generated using configuration in .github/release.yml at main -->

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v0.3.0: Pacemaker Integration (Fitting) and FHI-aims Integration (DFT Labelling) into the RSS Workflow

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Pacemaker Integration

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Pacemaker is now integrated into the Autoplex RSS (Random Structure Searching) workflow for fitting ML interatomic potentials. (implemented by @yuxzhou)

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FHI-aims Integration

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In addition to VASP and CASTEP, the RSS workflow now supports DFT labelling with FHI-aims. (implemented by @ansobolev)

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What's Changed

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\ud83d\ude80 New Features

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\ud83d\udc1b Bug Fixes

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\ud83e\uddf9 House-Keeping

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\ud83d\udd04 Other Changes

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New Contributors

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Full Changelog: https://github.com/autoatml/autoplex/compare/v0.2.0...v0.3.0

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Submissions to this Zenodo community must contain publicly distributable research outputs that were created at BAM, funded by BAM, or produced in the context of BAM-led or BAM-affiliated research activities.

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Eligible content includes, but is not limited to:

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Submissions will not be accepted if they:

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The Federal Institute for Materials Research and Testing (German: Bundesanstalt für Materialforschung und -prüfung, BAM) is a senior scientific and technical federal institute for material science and testing with responsibility to the German Federal Ministry for Economic Affairs and Climate Action. BAM combines research, assessment, and advice for safety in technology and chemistry under one roof. As part of our statutory and socio-political functions, we identify the challenges to safety in technology and chemistry for the society of tomorrow. Our work focuses on the five inter-departmental focus areas of energy, infrastructure, environment, materials, and analytical sciences.

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