Interface fix (#44) #1
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* Added database options to remove outlier data
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.
"""
* unnecessary index type constraint for vectors (#31) (#32)
This was causing lammps interfaces not to build correctly.
* Removed ase interface reference from calculator
This causes errors with later versions of ase
* changed model to float 32
* Fixed devide in targes.py(70)
* Fixes for lammps and ase interface
lammps: reduce float64 to float32 for speed
ase: remove reference to calculator
* Reverted merge mistakes with database.py
---------
Co-authored-by: Nebgen <315312@win.lanl.gov>
Co-authored-by: Nicholas Lubbers <56895592+lubbersnick@users.noreply.github.com>
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Added database options to remove outlier data
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.
"""
unnecessary index type constraint for vectors (unnecessary index type constraint for vectors lanl/hippynn#31) (unnecessary index type constraint for vectors (#31) lanl/hippynn#32)
This was causing lammps interfaces not to build correctly.
This causes errors with later versions of ase
changed model to float 32
Fixed devide in targes.py(70)
Fixes for lammps and ase interface
lammps: reduce float64 to float32 for speed
ase: remove reference to calculator