It incurrs an initial slowdown the first time the relevant function is called, as it is compiled, for dramatically faster subsequent evaluations. numba: Optionally can be installed for faster evaluation of certain functionality, such as the SubstrateAnalyzer.networkx: For graph analysis associated with critic2 topological analysis of electron charge densities, pygraphviz is also required for visualization.Opens up input and output support for the very large number of input and output formats supported by OpenBabel. OpenBabel with Python bindings ( ): Required for the usage of the adapters in pymatgen.io.babelio between pymatgen’s Molecule and OpenBabel’s OBMol.Note that the ASE package is compatible with Python 3.5+ at the moment. Atomistic Simulation Environment or ASE 3.6+: Required for the usage of the adapters in pymatgen.io.aseio between pymatgen’s core Structure object and the Atoms object used by ASE.Note that the VTK package is incompatible with Python 3.x at the moment.
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