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Make Steepest Descent a regular integrator #3891
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The Brownian integrator cannot run without the Brownian thermostat.
This free function was introduced for backwards compatibility with release 4.1, but it causes too much coupling with the integrator infrastructure. It can also be confusing to new users.
This parameter was written to the steepest descent struct but never read from. It was overriden at each call to system.integrator.run().
Broadcast only during initialization instead of once at every call to system.integrator.run(). Broacast the struct members instead of the complete struct.
Use the regular callback mechanism, like mpi_integrate(), and call the main integration callback integrate() directly.
Check out this pull request on Review Jupyter notebook visual diffs & provide feedback on notebooks. Powered by ReviewNB |
This PR depends on #3880 and currently includes it. Here is the relevant diff subset.
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From manual check: Visualizers look good, systems do not explode |
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LGTM except for the long testcase that needs to be shortened somehow.
There is a silent regression somewhere. I get random failures in the ROCm image for tests The regression is independent of 022ee4e and independent of another silent regression that was fixed by 112bd65. |
Even more failures after the bugfix in 112bd65 (logfile):
This is not a regression, the bug is already present on the |
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after my comments have been addressed, this can be merged
Description of changes:
minimize_energy
modulesystem.integrator.set_steepest_descent()
directlyintegrate()
MPI callback directly instead of delegating that call to thesteepest_descent()
MPI callback