Version history¶
v21.1¶
- Separate function: generate / preprocess works only if each tag turns on in input.yaml.
- Bug fix: Inconsistent position from ASE.
- Memory issue fix: pair_nn.cpp for more atom type without memory leak.
v20.2¶
- Replica ensemble: you can estimate the standard deviation of atomic energy to detect the atom out of training set.
- Bug fix: LAMMPS atom type matching error, memory allocation
v20.1¶
use_stress
: (default false) if you setuse_stress
true inneural_network
of yourinput.yaml
, you can train your neural network with virial stress tensor- LAMMPS Optimization: Using optimization in for loop and applying ‘memoization’, it becomes around 2 times faster!