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v0.1.15
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@ybyygu ybyygu released this 10 Jun 02:33
· 12 commits to master since this release
v0.1.15
9a06a38
  1. chemenv: Preliminary implementation of variable cell optimization (need to be improved)
  2. Molecule: Add set_lattice_scaled method, which automatically scales the atomic coordinates when set new cell.
  3. analysis: Add new mthod for creating chemical bonds from bond valences based on kmeans clustering algorithm (rebond)
  4. analysis: Automatically set missing parameters such as max_atom_valence, max_coordination_numbers, etc. when evaluat/rebond
Assets 3
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