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v0.1.2 release
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@lorisercole lorisercole released this 21 Mar 11:08
v0.1.2
b83fc1f

The first complete release of thermocepstrum package that can be installed with pip.
It contains:

  • the HeatCurrent class API, that allows to quickly define a current to compute the thermal conductivity, either for one-component or multi-component systems. Cepstral analysis can be quickly performed to obtain the thermal conductivity and its error estimate, and many built-in plot functions are available to visualize the results.
  • the analysis.py command-line utility, to perform analyses quickly from the command line.
  • many i/o functions to read data from LAMMPS log/dump files and from tables.
  • 3 examples showing how to use the basic functionalities, either from a python script or from the command-line.
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