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Set exact PME as default #386

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merged 5 commits into from Nov 12, 2018

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@andrrizzi
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commented Nov 10, 2018

  • Set exact PME as the default value for alchemical_pme_treatment in the AbsoluteAlchemicalFactory constructor.
  • I've added an optional ignore_velocities argument in the __setstate__ and __getstate__ methods of SamplerState. This will allow us to generalize in YANK the way MPI process send back the info about the SamplerState to the root process (including collective variables) without wasting bandwidth.
  • I'm also checking if using the CPU platform to create Contexts fixes the random segfaults in the Travis tests.
@jchodera
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Looks good!

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commented Nov 12, 2018

Thanks! Too bad that changing platform didn't work for the segfaults.

@andrrizzi andrrizzi merged commit 0d5c2c5 into master Nov 12, 2018

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@andrrizzi andrrizzi deleted the samplerstate-getstate branch Nov 12, 2018

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