github materialsproject/emmet v2018.4.2
Reorganization of modules

latest releases: 0.84.3rc3, v0.84.3rc2, v0.84.3rc...
6 years ago

Major change this release is a reorganization of modules. A number of builders were not VASP specific, but can be used on other calculation codes if the appropriate materials collection is made. The reorg represents this logical distinction.

  • moved non VASP builders into a materials module
  • Add a site descriptor builder for building materials fingerprints based on order parameters
  • Added a site_similarity builder to identify materials that are structurally similar based on the order parameter fingerprint

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