austin-mroz/SMORES

Issues

• psi4 should save geom.xzy again

  #36 opened 2 years ago
  0

• Sterimol value discrepancy

  #31 opened 2 years ago
  0

• Update testing image workflow to use Austin's packages

  #25 opened 2 years ago
  1

• Add docs to readthedocs

  #24 opened 2 years ago
  1

• Add doctests

  #22 opened 2 years ago
  0

• Update README

  #20 opened 2 years ago
  0

• Plan for SMORES v1.0.0

  #19 opened 2 years ago
  3

• duplicate full catalysts

  #16 opened 2 years ago
  0

• Add an option to optimize systems with xtb

  #13 opened 2 years ago
  2

• smores validation

  #8 opened 2 years ago
  0