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v2.1.2
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@wangenau wangenau released this 15 Dec 14:30
· 1044 commits to main since this release
v2.1.2
3927ca4
  • New features
    • Added a Dockerfile and -container
    • Rewrite the grid view function as an atoms viewer
    • Use plotly over VisPy
    • Option to plot densities from SCF objects
  • Updated docs
    • Add Docker instructions under Installation section
    • Update examples to use the new atoms viewer
  • Miscellaneous
    • Unified read, write, and view functions
    • Add an optional density threshold for functionals
    • Add covalent radii and CPK colors to data
    • Add changelog to the PyPI description
    • Fix flake8 configuration file
    • Fix LibXC functional warnings
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