Interface fix #44
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Interface fix #44
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def remove_high_property(self,key,perAtom,species_key=None,cut=None,std_factor=10):
"""
This function removes outlier data from the dataset
Must be called before splitting
"key": the property key in the dataset to check for high values
"perAtom": True if the property is defined per atom in axis 1, otherwise property is treated as full system
"std_factor": systems with values larger than this multiplier time the standard deviation of all data will be reomved. None to skip this step
"cut_factor": systems with values larger than this number are reomved. None to skip this step. This step is done first.
"""
… remove_high_properties
This causes errors with later versions of ase
lammps: reduce float64 to float32 for speed ase: remove reference to calculator
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adela-habib
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Oct 18, 2023
Interface fix (lanl#44)
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Improved performance of Lammps interface by executing as float32
Forward compatible ASE interface fix by removing reference to ase.calculators.interface
fixed bug in targes.py using dtype instead of device
added remove_high_properties for ALF compatibility