PyXtal_FF v0.2.3

• add weight_on option to SO3

PyXtal_FF v0.2.2

• Fix a bug in dealing the stress for linear regression

PyXtal_FF v0.2.1

• Fix some bugs in E/F/S calculator from pyxtal_ff calculator

PyXtal_FF v0.2.0

• improve the workflow
• add the get_dispaced_atom function for phonon object
• add the example to illustrate the idea of mutibatch

PyXtal_FF v0.1.9

• Enabled optimization under pressure
• Fixed the bug of phonon calculation for multi-component systems

PyXtal_FF v0.1.8

• Fix the issue of rdxdr calculation for ACSF and EAMD
• Full support of zbl
• Fully consistent results of SO3/SNAP between pyxtal_ff and LAMMPS

PyXtal_FF v0.1.7

• Add zbl option
• Current do not support SO3

PyXtal_FF v0.1.6

• update NN_weights.txt to support multispecies
• speed up the calculation of SO3 bea4c0f

PyXtal_FF v0.1.5

• enabled the LAMMPS/MLIAP interface for SNAP descriptor
• Fixed a bug in the SNAP dxdr calculation when the distance is 0,0,z

PyXtal_FF v0.1.4

• add the SNAP option
• fix a bug in dxdr calculation when self interaction is included
• dump the weights which can be used by LAMMPS/MLIAP