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Pysages-ASE Nose-Hoover NVT error in forces #220

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gustavor101 opened this issue Oct 7, 2022 · 1 comment
Open

Pysages-ASE Nose-Hoover NVT error in forces #220

gustavor101 opened this issue Oct 7, 2022 · 1 comment
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@gustavor101
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If the Nose-Hoover dynamics is chosen in ASE (ase.md.npt.NPT), there is an error with the calculated bias forces:
File "/pysages/backends/ase.py", line 105, in wrapped_step
simulation._step(forces=forces)
TypeError: step() got an unexpected keyword argument 'forces'
@pabloferz
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Does this still happen?

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@pabloferz @gustavor101