1. 29 Nov, 2018 6 commits
    • William Huhn's avatar
      Add CHANGELOG.md and CONTRIBUTING.md · d52769b7
      William Huhn authored
    • William Huhn's avatar
      Create folder for scripts · 245f5503
      William Huhn authored
    • William Huhn's avatar
      Remove more FHI-aims-specific files · 56ed92ef
      William Huhn authored
    • William Huhn's avatar
      Remove TestSets folder · 61b7d68b
      William Huhn authored
      The test sets provided in the TestSets folder were too specific to
      FHI-aims, so I am removing them.
      These test sets were influenced by accuracy benchmark sets in the
      literature, where it makes sense for multiple codes to run calculations
      for the the same geometries, as the figure of merit (the predicted
      physical quantities) should not vary from code to code.
      For a performance/scaling benchmark set, on the other hand, different
      codes and solvers require different geometries based on their
      implementation details.  For example, mixing light and heavy elements
      will matter more for an all-electron code than a pseudopotential code,
      and vacuum spacing in surface calculations will matter more to a
      planewave code than a localized code.  It makes more sense to provide
      developers with the tools necessary to create their own sets of
      geometries that work with their code/solver, not shove sets of
      geometires on them.
    • William Huhn's avatar
      Rename directories to match current status · e7f4c4bf
      William Huhn authored
      Many of the "subset" directories were, in retrospect, poorly named; for
      example, the 2DMaterials directory contains slab calculations, Bulk is
      an ambiguous name, and there's no rationale to separate out bulk oxides
      from other bulk crystals in this set.
    • William Huhn's avatar
  2. 28 Nov, 2018 1 commit
  3. 29 May, 2018 1 commit
  4. 22 Jan, 2018 1 commit
  5. 20 Jan, 2018 1 commit
  6. 27 Sep, 2017 2 commits
  7. 26 Sep, 2017 2 commits
  8. 25 Sep, 2017 3 commits
  9. 17 Aug, 2017 1 commit
  10. 04 Aug, 2017 3 commits
  11. 20 Jul, 2017 3 commits