Bug Fix for ASE 3.19.1 #93
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Before: must turn the `full_output = True` or else the mlmin will repeat unending without learning new point
Fixing bugs in catlearn/optimize/mlmin.py in line 300 or the failed mlmin will repeat infinety
The ASE 3.19.1 MDMin object has nsteps attribute that stops the optimization if self.nsteps exceed the steps arg. Resetting the self.nsteps to 0 fix the problem
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Please check why the test are failing. Run the relevant tests locally according to these instructions: https://github.com/SUNCAT-Center/CatLearn/blob/master/test/README.md |
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Dear Martin,
I believe that those may be from other modules, but the changes that I made
on mlmin have been tested in my pc.
As for the errors, I'm unable to see any other problems that happened in
the catlearn because, at the moment, I'm only using the `optimize` modules
and everything works fine.
It may come from the other modules of catlearn
I hope that may help the Catlearn development but I'm sorry that I can't
check the other errors :) .
Best regards,
Vieri
…On Fri, Jul 24, 2020, 20:32 Martin Hangaard Hansen ***@***.***> wrote:
Please check why the test are failing. Run the relevant tests locally
according to these instructions:
https://github.com/SUNCAT-Center/CatLearn/blob/master/test/README.md
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mhangaard
approved these changes
Nov 14, 2022
mhangaard
approved these changes
Nov 14, 2022
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The ASE 3.19.1 MDMin Object needs self.nsteps reset so that the ml_opt object can do the optimization