molecular-design-toolkit icon indicating copy to clipboard operation
molecular-design-toolkit copied to clipboard

Update version-pinned dependencies

Open avirshup opened this issue 8 years ago • 0 comments

Master list of dependencies to update:

  • AmberTools (16 -> 17)
  • PySCF (1.1 -> 1.3)
  • OpenMM (7 -> 7.1)
  • OpenBabel (???)
  • Docker (keep up with latest)
  • NWChem (move to public release with QM/MM)

avirshup avatar May 17 '17 22:05 avirshup