Release note

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 and pair_nn_simd_function.h

v2.0.0 (3 Dec 2021)

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).

v1.1.1 (23 Sep 2021)

General changes:

  • Independent tags of generate and preprocess in input.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).

v1.1.0 (13 Oct 2020)

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).

v1.0.0 (21 Feb 2020)

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).

v0.8.0 (6 Apr 2019)

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).

v0.6.0 (20 Nov 2018)

General changes:

  • Added brace expansion in str_list (Kyuhyun Lee).

  • Added early stopping feature (Kyuhyun Lee).

v0.5.0 (11 Oct 2018)

General changes:

  • stddev for weight initialization (Dongsun Yoo).

v0.4.6 (18 Sep 2018)

General changes:

  • Warning on undefined tag in input.yaml (Dongsun Yoo).

Bug fixes:

  • Fixed regularization. (Dongsun Yoo).

v0.4.5 (4 Sep 2018)

General changes:

  • User-defined optimizer (Kyuhyun Lee).

v0.4.3 (24 Aug 2018)

General changes:

  • Changed saving mechanism (Kyuhyun Lee).