Published February 6, 2026 | Version v4.0.2
Software Open

dftd4/dftd4: DFT-D4 version 4.0.2

Authors/Creators

  • 1. Microsoft Research, AI for Science
  • 2. @grimme-lab
  • 3. nil
  • 4. University of Bonn
  • 5. Schrodinger Inc
  • 6. Georgia Tech
  • 7. @dtudk
  • 8. Cardiff University
  • 9. @github
  • 10. Pacific Northwest National Laboratory
  • 11. University of Bremen

Description

Small bug fix for C-API (https://github.com/dftd4/dftd4/pull/334).

What's Changed

  • Fix permissions in release workflow by @marvinfriede in https://github.com/dftd4/dftd4/pull/327
  • Add AGENTS.md for AI tools by @marvinfriede in https://github.com/dftd4/dftd4/pull/328
  • Update Spack link by @marvinfriede in https://github.com/dftd4/dftd4/pull/330
  • C-API: Fix s9 not being set to 0.0 by @marvinfriede in https://github.com/dftd4/dftd4/pull/334
  • Improve C6 and C8 printout by @marvinfriede in https://github.com/dftd4/dftd4/pull/335
  • Bump version to 4.0.2 by @marvinfriede in https://github.com/dftd4/dftd4/pull/336

Full Changelog: https://github.com/dftd4/dftd4/compare/v4.0.1...v4.0.2

Files

dftd4/dftd4-v4.0.2.zip

Files (559.4 kB)

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md5:944b4f559197263265fef86440b3b4da
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Additional details

Related works

Is supplement to
Software: https://github.com/dftd4/dftd4/tree/v4.0.2 (URL)

Software

Repository URL
https://github.com/dftd4/dftd4