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PyXtal-v1.0.0

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@qzhu2017 qzhu2017 released this 15 Aug 17:49
· 141 commits to master since this release
01f51fe

A major release with the following highlights:

  • Implementation of pyxtal.optimize module to allow automated organic crystal structure sampling (see more instructions in HTOCSP)
  • Allow the support of random number generation with the fixed seeds and many other code re-factorization #267
  • Update of calculators in pyxtal.interface