v0.1.3

• Prevent the bugs when the atom does not have the neighbors within a cutoff

v0.1.2

support more cutoff functions

v0.1.0

• new mechanism to store the gradient information
• improve the calculator
• enabled the MD support

Linked to Zenodo

Linked the code to Zenodo

v0.0.8 (major improvement)

• added SOAP descriptors
• added EAM descriptors
• enabled multiple processes in database modules for descriptor computation
• added elastic properties calculation for tetragonal systems
• stress training is in GPa unit now

v0.0.6

Added the database support

Regression tests

• added Travis support for regression test

v0.0.4

• added the stress tensor on both training and prediction
• added the calculator in ase style on the trained model
• enabled the calculation of physical properties (optimization, elastic properties and phonon dispersions)

PyXtal_FF v0.0.3

• added the support of training on multiple species in linear regression
• added the regularization option to linear regression