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lmhale99 / atomman

Atomistic Manipulation Toolkit
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new Feature: Performance data #18

Closed bio15 closed 3 years ago

bio15 commented 3 years ago

Dear Lucas,

as discussed already, we have changed the Log.py. Now Performance date is extracted from Logs. Here some comments:

  1. The Simulation object is now a dictionary with 'thermo' and 'performance' information. We tested it with old LAMMPS versions from current to 2010.
  2. The flatten method now returns a new Simulation object and does not modify the existing data. This new object can then be stored in a new variable to visualize all runs in one. This new object does not contain any 'performance' information, it is just flattening 'thermo' information.
  3. We have not modified the Model method.

  THANK YOU VERY MUCH FOR YOUR SUPPORT AND STAY SAFE

Javier and Simon