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deepmd.__main__
deepmd.calculator
deepmd.common
deepmd.driver
deepmd.env
deepmd.main
Project Details
deepmd
dpdata driver.Module ContentsClassesDPDriverDeePMD-kit driver.class deepmd.driver.DPDriver(dp: str)[source]Bases: dpdata.driver.Driver DeePMD-kit driver. Parameters:dpdeepmd.DeepPot or strThe deepmd-kit potential class or the filename of the model. Examples >>> DPDriver("frozen_model.pb") label(data: dict) → dict[source]Label a system data by deepmd-kit. Returns new data with energy, forces, and virials. Parameters:datadictdata with coordinates and atom typesReturns:dictlabeled data with energies and forces
DPDriver
DeePMD-kit driver.
Bases: dpdata.driver.Driver
dpdata.driver.Driver
deepmd.DeepPot
str
The deepmd-kit potential class or the filename of the model.
Examples
>>> DPDriver("frozen_model.pb")
Label a system data by deepmd-kit. Returns new data with energy, forces, and virials.
dict
data with coordinates and atom types
labeled data with energies and forces