GitHub - jparkhill/TensorMol_MBE: Many Body Fork of TensorMol

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
He2		He2
He2_1		He2_1
He_opt		He_opt
datasets		datasets
networks		networks
.gitignore		.gitignore
Digest.py		Digest.py
Mol.py		Mol.py
MolDigest.py		MolDigest.py
NN_MBE.py		NN_MBE.py
NN_Opt.py		NN_Opt.py
README		README
Sets.py		Sets.py
TFMolInstance.py		TFMolInstance.py
TFMolManage.py		TFMolManage.py
TensorMolData.py		TensorMolData.py
Util.py		Util.py
test.py		test.py

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-------------------------------------------
TensorMol 0.0
A Statistical Model of Molecular Structure
Authors: 
	Kun Yao (kyao@nd.edu), John Herr
	John Parkhill (john.parkhill@gmail.com) 
License: GPLv3, By using this software 
	you agree to the terms in COPYING
Acknowledgements: Google Inc. (for TensorFlow), 
	Vol Lillenfeld Group (for GBD9), 
	Chan Group (for PySCF) 
-------------------------------------------
INSTALLATION: 
 cd C_API/
 sudo python setup.py install
-------------------------------------------
USAGE: 
 Refer to commented examples in test.py 
 python test.py 
-------------------------------------------
REQUIREMENTS
 Minimum Pre-Requisites: Python2.7x, TensorFlow
 Useful Pre-Requisites: CUDA7.5, PySCF
 To Train Minimally: ~100GB Disk 20GB memory
 To Train Realistically: 1TB Disk, GTX1070++
 To Evaluate: Normal CPU and 10GB Mem 
FOR VOLUME RENDERING: 
 Req: CUDA 7.5+ or Mathematica
 cd volumeRender; make 
 or Open /densities/*.nb