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kvkarandashev / bmapqml

Machine learning for target property optimization.
MIT License
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simulation gets stuck #15

Closed janweinreich closed 2 years ago

janweinreich commented 2 years ago

Given the example I uploaded here I find that the simulation crashes for an unknown reason at step 12202. to test it do: bash run.sh test.zip

it does not happen very often but i ran into it more than once now unfortunately :(

janweinreich commented 2 years ago

note that you need to pull the latest version since I changed some stuff in minimized functions in the sample_local_space class

kvkarandashev commented 2 years ago

Could you check whether the "quantum bug" is still an issue?

janweinreich commented 2 years ago

no, the wavefunction has collapsed into the state where only rdkit occasionally sucks. problem solved