glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
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Deprecate and remove `net_force`, `net_torque`, `net_energy`, and `net_virials` #1796

Closed joaander closed 3 weeks ago

joaander commented 1 month ago

Description

Motivation and context

These quantities are not part of the system state and never should have been added. Many users reference these, but find it confusing when they do not update as expected. In reality, these are internal quantities computed by Integrator when needed to integrate the system forward in time.

Users should access the Force properties to obtain these quantities. If the user has multiple Force objects, it is the responsibility of the user to add them together when needed.

joaander commented 3 weeks ago

These are needed for Python implemented half step hooks: #1831