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Commits on Sep 25, 2023

• namd: Add NAMD 3.0b3 and ARM support (#40134)

  RMeli

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Commits on Sep 24, 2023

• Add mda-xdrlib and update pyedr and panedr (#39912)

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  RMeli

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  manuelakuhn

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  582f028

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Commits on Sep 21, 2023

• Add missing platform in Charm++ (#40051)

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  RMeli

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Commits on Sep 11, 2023

• tidynamics: add v1.1.2 (#39911)

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  RMeli

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  57a2f2d

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• Update MDAnalysis (#39787)

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  RMeli

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  adamjstewart

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  5aaa82f

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Commits on Sep 10, 2023

• spglib: add v2.1.0 (#39910)

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  RMeli

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Commits on Sep 7, 2023

• Allow to build latest released version of CP2K with CMake (#39782)

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  RMeli

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  06b3084

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Commits on Jul 20, 2023

• Update GNINA and libmolgrid (#38978)

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  RMeli

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  294d81e

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Commits on Jul 19, 2023

• Improve RDKit package (#36566)

  RMeli

  authored
  d7a1a61

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Commits on Jul 18, 2023

• wannier90 github (#38927)

  RMeli

  authored
  4e8f91a

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Commits on Jul 14, 2023

• Fix issue on cray with super call (#38895)

  RMeli

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  244dfb3

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Commits on Jul 12, 2023

• DLA-Future: ensure umpire~cuda~rocm when ~cuda~rocm (#38835)

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  RMeli

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  rasolca

  authored
  831bfb4

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Commits on Jul 11, 2023

• fix tiled-mm (#38774)

  RMeli

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  364884d

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Commits on Jun 21, 2023

• Add MDAnalysis and MDAnalysisTests to 2.5.0 (#37968)

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  RMeli

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  adamjstewart

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  6b552de

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Commits on Apr 6, 2023

• GNINA: add cuDNN variant and make RDKit optional (#36270)

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  RMeli

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  6e490f2

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Commits on Mar 31, 2023

• MDAnalysis 2.4.3 (#36541)

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  RMeli

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  210b2e8

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Commits on Mar 16, 2023

• add rdkit for gninavis and remove mpi (#36117)

  RMeli

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Commits on Mar 14, 2023

• pexsi: add v1.2 and v2.0 (#36049)

  RMeli

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  16f70ca

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Commits on Mar 13, 2023

• Update MDAnalysis and addition of MDAnalysisTests (#36052)

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  RMeli

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  adamjstewart

  authored
  03636cd

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Commits on Mar 9, 2023

• Deprecate elpa rc2 (#35953)

  RMeli

  authored
  73026f4

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Commits on Mar 8, 2023

• bump elpa (#35908)

  RMeli

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  db15e18

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Commits on Mar 7, 2023

• Update biopython, gsd, and griddataformats (#35827)

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  RMeli

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  adamjstewart

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  335ae31

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Commits on Feb 21, 2023

• Add pyedr and panedr (#35576)

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  RMeli

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  adamjstewart

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  1636c89

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Commits on Feb 20, 2023

• Add pytng (#35575)

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  RMeli

  and

  adamjstewart

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  aa708c8

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• Add GNINA and related packages (#35439)

  RMeli

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Commits on Feb 14, 2023

• Add fortls (#35455)

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  RMeli

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  adamjstewart

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  54f783e

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Commits on Feb 13, 2023

• Add chemfiles and py-chemfiles (#35410)

  RMeli

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  1bc425d

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Commits on Feb 8, 2023

• Add new versions of spglib (#35332)

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  RMeli

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  09cf265

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Commits on Feb 7, 2023

• freesasa: add new package (#35192)

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  RMeli

  and

  alalazo

  authored
  1d3a74d

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• maeparser: add new package (#35191)

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  RMeli

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  alalazo

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  0448f18

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Commits on Jan 25, 2023

• Update COSTA package (#35137)

  RMeli

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  047a481

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Commits on Jan 2, 2023

• libxc: add v6.0.0 (#34621)

  RMeli

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  dd4409b

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Commits on Dec 22, 2022

• openbabel: add 3.1.0 and 3.1.1 (#34631)

  RMeli

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  a27139c

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