Bundesanstalt für Materialforschung und -prüfung (BAM)

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Published May 14, 2026 | Version v0.3.0
Software Open

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

Authors/Creators

  • 1. Bundesanstalt für Materialforschung und -prüfung
  • 2. looking for next unskippable cutscene (work)
  • 3. Federal Institute for Materials Research and Testing
  • 4. University of Oxford
  • 5. Cusp AI
  • 6. MS1P e.V.

Description

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

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

Pacemaker Integration

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

FHI-aims Integration

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

What's Changed

🚀 New Features

  • Add support for FHI-aims by @ansobolev in https://github.com/autoatml/autoplex/pull/479
  • Feature/pacemaker implementation by @yuxzhou in https://github.com/autoatml/autoplex/pull/485

🐛 Bug Fixes

  • Fix test_ratio = 0 case by @ansobolev in https://github.com/autoatml/autoplex/pull/478
  • Resolve MACE bug by @JaGeo in https://github.com/autoatml/autoplex/pull/483

🧹 House-Keeping

  • fix uv install command by @naik-aakash in https://github.com/autoatml/autoplex/pull/461
  • Add mamba cache cleanup step by @naik-aakash in https://github.com/autoatml/autoplex/pull/464
  • Housekeeping by @JaGeo in https://github.com/autoatml/autoplex/pull/490
  • Add .gitattributes to mark tests as vendored by @naik-aakash in https://github.com/autoatml/autoplex/pull/491
  • Merge test durations by @naik-aakash in https://github.com/autoatml/autoplex/pull/493
  • remove duplicate run triggers of test workflows by @naik-aakash in https://github.com/autoatml/autoplex/pull/494
  • include pacemaker test-durations and coverage by @naik-aakash in https://github.com/autoatml/autoplex/pull/495

🔄 Other Changes

  • Revise changelog for v0.2.0 release by @JaGeo in https://github.com/autoatml/autoplex/pull/460
  • Add f90wrap dependency to pyproject.toml by @JaGeo in https://github.com/autoatml/autoplex/pull/468
  • Aims docs by @ansobolev in https://github.com/autoatml/autoplex/pull/487
  • Add downloads badge to README by @JaGeo in https://github.com/autoatml/autoplex/pull/488
  • A PR to request developer access by @yuxzhou in https://github.com/autoatml/autoplex/pull/489

New Contributors

  • @ansobolev made their first contribution in https://github.com/autoatml/autoplex/pull/478
  • @yuxzhou made their first contribution in https://github.com/autoatml/autoplex/pull/489

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

Files

autoatml/autoplex-v0.3.0.zip

Files (88.9 MB)

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md5:d99f296975df49658a06514b2f6b2440
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Additional details

Related works

Is supplement to
Software: https://github.com/autoatml/autoplex/tree/v0.3.0 (URL)

Software

Repository URL
https://github.com/autoatml/autoplex