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PyXtal-v1.0.5

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@qzhu2017 qzhu2017 released this 03 Nov 01:54
· 6 commits to master since this release
  • add cut_lattice function #291
  • enable HTOCSP ff-opt mode
  • add pre_opt flag to HTOCSP
  • enable discrete representation in atomic crystal
  • add ase_opt to the interface (for the calling of ANI and MACE)