search

ls1mardyn / ls1-mardyn

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
http://www.ls1-mardyn.de
Other
28 stars 15 forks source link

Revision of some python scripts in ppls1 #314

Closed HomesGH closed 4 months ago

HomesGH commented 4 months ago

Description

Some of the helper python scripts are updated in this PR.

  1. Use records instead of bytearray in export of dataframe to checkpoint. This is a major speedup for checkpoints with a large number of particles.
  2. Fix in calculation of shear viscosity.
  3. Add another method to get shear viscosity of the LJfull fluid.
  4. Add further tests of the calculation of the shear viscosity using different fluids.
  5. Add test of the calculation of the thermal conductivity using argon.
  6. Remove method to get thermal conductivity as it has a low accuracy (see output of test).