Seekpath Used to find high symmetry lines in reciprocal space for Spglib Used to find crystalline primitive cells and perform k-point Pydot Used to plot simulation workflow diagrams. H5py Needed by the qdens tool to postprocess QMCPACK densities. Matplotlib Needed to view plots of QMCPACK data generated by the Scipy Used by the qmc-fit executable to perform least squaresįits to QMCPACK DMC energies vs.
Numpy Needed throughout Nexus for array computation. The purpose of each library is described below: Pip3 install - user numpy pip3 install - user scipy pip3 install - user matplotlib pip3 install - user h5py pip3 install - user pydot pip3 install - user spglib pip3 install - user P圜ifRW pip3 install - user cif2cell pip3 install - user seekpath
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