deepmd-kit

DeePMD-kit.js

DeePMD-kit Node.js package to infer Deep Potential models.

Installation

Install form npm

npm i deepmd-kit
# Or if you want to install globally
npm i -g deepmd-kit

Build from source

Firstly, install Node.js, SWIG (v4.1.0 for Node.js v12-v18 support), and node-gyp globally.

When using CMake to build DeePMD-kit, set argument BUILD_NODEJS_IF=ON and NODEJS_INCLUDE_DIRS=/path/to/nodejs/include (the path to the include directory of Node.js):

cmake -D BUILD_NODEJS_IF=ON \
      -D NODEJS_INCLUDE_DIRS=/path/to/nodejs/include \
      .. # and other arguments
make
make install

After installing DeePMD-kit, two files, bind.gyp and deepmdJAVASCRIPT_wrap.cxx will be generated in source/nodejs.

Go to this directory, and install the package globally:

cd $deepmd_source_dir/source/nodejs
npm i
npm link

Simple usage

See tests/test_deeppot.js for an simple example.

cd tests
node test_deeppot.js