Installation

Base

By pip

$ pip install git+https://gitlab.com/bigd4/hotpp.git

From Source

$ git clone https://gitlab.com/bigd4/hotpp.git
$ cd hotpp
$ pip install -e .

DLC

ASE Interface

Just add $HOTPP_PATH/interface/ase/hotase.py to your $PYTHONPATH. And an example can be found in Example 1: GAP 2017 Carbon.

Lammps Interface

Requirements

Warning

Here are the versions I used during compilation. Other versions of libtorch, lammps, and gcc (support c17) should also work, but they haven’t been fully tested. If something goes wrong, something may go wrong.

Software/Library

Tested versions

libtorch

2.2.2+cu12.1

lammps

20230802

cmake

3.22.1

gcc

11.4.0

Installation

  • Prepare the required files:

cp -r $LIBTORCH_PATH/libtorch $LAMMPS_PATH
cp -r $HOTPP_PATH/interface/lammps/src/* $LAMMPS_PATH/src
cp -r $HOTPP_PATH/interface/lammps/cmake/* $LAMMPS_PATH/cmake

And so compared to the original lammps folder, the following files has been added:

lammps-2Aug2023/
 ├── libtorch/
 │   ├── bin/
 │   ├── lib/
 │   └── ...
 ├── src/
 │   ├── pair_miao.cpp
 │   ├── pair_miao.h
 │   ├── compute_miao_dipole.cpp
 │   ├── compute_miao_dipole.h
 │   ├── compute_miao_polarizability.cpp
 │   ├── compute_miao_polarizability.h
 │   └── ...
 ├── cmake/
 │   ├── CMakeLists.txt
 │   └── ...
 └── ...

  • Build the lammps binary:

mkdir $LAMMPS_PATH/build
cd $LAMMPS_PATH/build
cmake -D BUILD_MPI=ON -D BUILD_OMP=ON -D CAFFE2_USE_CUDNN=1 -D LAMMPS_MACHINE=hotpp -D CMAKE_BUILD_TYPE=RELEASE ../cmake
make -j4

And the executable file lmp_hotpp can be seen in the folder.

Usage

An MD simulation example can be found in Example 2: Water dipole and polarizability.