v2.1.0 (29 Sep 2022) -------------------Breaking changes:
- Accelerated version of simulating molecular dynamics using SIMD and MKL.
- Main code developer (Yutack Park).
- Total 3x ~ 3.5x speed-up :
pair_nn_simd.cpp
,pair_nn_simd.h
andpair_nn_simd_function.h
Breaking changes:
- Refactoring SIMPLE-NN from Tensorflow to PyTorch!
- Main code developer (Seungwoo Hwang).
- Main code developer (Sangmin Oh).
- Project advisor and code developer (Jisu Jung).
- Project organizer and original code developer (Kyuhyun Lee).
General changes:
- Independent tags of
generate
andpreprocess
ininput.yaml
for consistency (Jisu Jung). - Extended buffer in LAMMPS potential (
pair_nn.cpp
) for multinary (> 4) system (Jisu Jung).
Bug fixes:
- Fixed the inconsistency between the direct and cartesian positions from
ASE
(Jisu Jung). - Fixed the memory leak in LAMMPS potential (
pair_nn.cpp
) (Jisu Jung).
Development:
- Replica ensemble for quantifying the uncertainty (Wonseok Jeong and Jisu Jung).
Bug fixes:
- Fixed type mismatch in LAMMPS potential (
pair_nn.cpp
) (Jisu Jung).
Development:
- Stress training (Jisu Jung).
General changes:
- Optimized LAMMPS potential (
pair_nn.cpp
) (Dongsun Yoo). - Changed the unit in LOG from epoch to iteration (Dongsun Yoo).
- PCA whitening (Dongsun Yoo).
Development:
- Gaussian density function (GDF) calculation (Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong).
General changes:
- Added information to LOG (Kyuhyun Lee, Dongsun Yoo).
Bug fixes:
- Fixed MPI issues (Kyuhyun Lee, Dongsun Yoo).
General changes:
- Added brace expansion in
str_list
(Kyuhyun Lee). - Added early stopping feature (Kyuhyun Lee).
General changes:
stddev
for weight initialization (Dongsun Yoo).
General changes:
- Warning on undefined tag in
input.yaml
(Dongsun Yoo).
Bug fixes:
- Fixed regularization. (Dongsun Yoo).
General changes:
- User-defined optimizer (Kyuhyun Lee).
General changes:
- Changed saving mechanism (Kyuhyun Lee).