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espressomd / espresso

The ESPResSo package
https://espressomd.org
GNU General Public License v3.0
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Tutorial: unify steepest descent #4907

Closed RudolfWeeber closed 6 months ago

RudolfWeeber commented 7 months ago

Different criteria are used in different tutorials. I think while np.all(np.abs(system.part.all().f)>1/system.time_Step) is preferrable

RudolfWeeber commented 7 months ago

Furhter discussions: np.any() rather than np.all() also, termination can just be controlled in system.integator.set_steepest_descent(..., f_max=1/syste.time_step) system.integrator.run(big_integer) if np.any(np.abs(system.part.all().f)>1/system_time_Step): raise Exception("Overlap removal did not converge")