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Published August 29, 2024 | Version v0.3.2
Software Open

grimme-lab/mctc-lib: MCTC library version 0.3.2

Authors/Creators

  • 1. Microsoft Research, AI for Science
  • 2. OpenEye - Cadence Molecular Science
  • 3. Georgia Tech
  • 4. @grimme-lab

Description

What's Changed

  • Specify executable name for mctc-convert in manifest by @awvwgk in https://github.com/grimme-lab/mctc-lib/pull/53
  • Fix typos and markdown syntax by @e-kwsm in https://github.com/grimme-lab/mctc-lib/pull/54
  • Remove compiler ID from include directrory by @yurivict in https://github.com/grimme-lab/mctc-lib/pull/55
  • Added support for Maestro .mol files. by @MtoLStoN in https://github.com/grimme-lab/mctc-lib/pull/56
  • fix token positions by @Albkat in https://github.com/grimme-lab/mctc-lib/pull/59
  • Allows writing of Turbomole format with angstrom. by @MtoLStoN in https://github.com/grimme-lab/mctc-lib/pull/62
  • Update CI workflow to latest state as of multicharge by @marcelmbn in https://github.com/grimme-lab/mctc-lib/pull/66
  • Add OpenMP option for CMake by @awvwgk in https://github.com/grimme-lab/mctc-lib/pull/65
  • Add fix for reading poscar reading by @awvwgk in https://github.com/grimme-lab/mctc-lib/pull/64
  • Add options if nvfortran is detected by @awvwgk in https://github.com/grimme-lab/mctc-lib/pull/68
  • Update to version 0.3.2 by @awvwgk in https://github.com/grimme-lab/mctc-lib/pull/69

New Contributors

  • @yurivict made their first contribution in https://github.com/grimme-lab/mctc-lib/pull/55
  • @MtoLStoN made their first contribution in https://github.com/grimme-lab/mctc-lib/pull/56
  • @Albkat made their first contribution in https://github.com/grimme-lab/mctc-lib/pull/59
  • @marcelmbn made their first contribution in https://github.com/grimme-lab/mctc-lib/pull/66

Full Changelog: https://github.com/grimme-lab/mctc-lib/compare/v0.3.1...v0.3.2

Files

grimme-lab/mctc-lib-v0.3.2.zip

Files (214.3 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/grimme-lab/mctc-lib/tree/v0.3.2 (URL)