Add support for Pymatgen StructureGraph with different local_env strategies#18

Closed

Andrew-S-Rosen wants to merge 45 commits intotxie-93:masterfrom Andrew-S-Rosen:master

+429-205

Commits on May 30, 2019

remove zero-padding using torch-scatter
CompRhys
committed

Commits on Feb 7, 2020

Commits on Mar 23, 2020

Provide support for Pymatgen's StructureGraph
Andrew S. Rosen
authored
Better support for calling Pymatgen NN algos from command line
Andrew S. Rosen
authored
Better parsing of input arguments
Andrew S. Rosen
authored
Clarify warning when # neighbors < max_num_nbr
Andrew S. Rosen
authored
Clarify documentation for new nn_object flag
Andrew S. Rosen
authored
Fix self.radius bug when set to None
Andrew S. Rosen
authored
Fix inconsistent tabs/spacing
Andrew S. Rosen
authored
Move definition of self.nn_object do __init__
Andrew S. Rosen
authored
Undo modification to CIFData defaults
Andrew S. Rosen
authored

Commits on Mar 24, 2020

Fix print statement (test --> validation)
Andrew S. Rosen
authored
Decrease number of changes to parent code
Andrew S. Rosen
authored
Remove log files from #16 (PR)
Andrew Rosen
committed
Remove lingering test_results.csv
Andrew Rosen
committed
Make output folder if not present
Andrew S. Rosen
authored
Fix off-by-one error in log file
Andrew S. Rosen
authored
Consistent numbering in log file
Andrew S. Rosen
authored
Fix numbering in log file of predict.py
Andrew S. Rosen
authored
Fix validation/test print name in log file
Andrew S. Rosen
authored

Commits on Mar 25, 2020

Provide support for saving crystal graphs to .pkl files
Andrew Rosen
committed

Commits on Apr 7, 2020

Fix predict.py with updated zero-padding patch
Andrew S. Rosen
authored
Use os.path.join rather than forcing "/" in paths
Andrew S. Rosen
authored
Add option for tanh and more command line options
Andrew
committed
Update installation instructions
Andrew
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Fix \n typo
Andrew
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Better use of predict.py
Andrew
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Make new predict.py options optional
Andrew
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Ensure no breaking changes
Andrew
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Clarify name of predict.py csv files
Andrew
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Add missing enable_tanh argument in predict.py
Andrew
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Provide warning if reading .json files
Andrew
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Update README.md
Andrew S. Rosen
authored
Save .json files as default
Andrew
committed
Merge remote-tracking branch 'origin/master'
Andrew
committed
Update README.md
Andrew S. Rosen
authored
Fix arg in predict.py
Andrew
committed
Merge remote-tracking branch 'origin/master'
Andrew
committed
Clarify --disable-save-torch in predict.py
Andrew
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Remove unused flag in CIFData
Andrew
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Clean torch data if specified in predict.py
Andrew
committed

Commits on Apr 8, 2020

Remove old Py2 imports
Andrew
committed

Commits on Apr 12, 2020

Clarify warning statement
Andrew
committed

Commits on May 19, 2020

PEP8 update
Andrew
committed