unnecessary index type constraint for vectors #31
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This was causing lammps interfaces not to build correctly.
lubbersnick
added a commit
that referenced
this pull request
May 1, 2023
bnebgen-LANL
added a commit
that referenced
this pull request
Oct 17, 2023
* 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>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This was causing lammps interfaces not to build correctly.