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v0.1.0

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@carlosbornes carlosbornes released this 05 Nov 17:37
· 4 commits to main since this release
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[0.1.0]

Added

  • Tutorial on converting DFT structures to Simpson simulations.
  • Tutorial on reading and processing Simpson simulation results.
  • Added isotopes data to convert from Hz to ppm.
  • Added SimpSim class to prepare Simpson input files.
  • Added read_vasp to convert VASP NMR tensors into a format readable by Soprano.
  • Templates for 90-degree pulse pulse_90 and no-pulse no_pulse experiments.
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