lammps-user-pace

Installation:

git clone -b develop [email protected]:lammps/lammps.git

For known compatible versions of lammps, use: git checkout e745c8aac4be7301a15f4f6ed458fd4f41aedf64 or git checkout 10068a0fdeafba786ad0a03d6aa282404e8c2423

Build with cmake

1. Create build directory and go there with

cd lammps
mkdir build
cd build

2. Copy additional ML-PACE files into the source folder

cp ../lammps-user-pace/additional_ML-PACE/* ../src/ML-PACE

3. Configure the lammps build, adding:

ML-PACE = ON

to your dflags or

4. After running cmake, copy the the modified ML-PACE code into the ace source folder: (this copy and paste will be avoided after cmake files are updated or pull request to official lammps-user-pace code has been made)

cp ../lammps-user-pace/ML-PACE/ace_evaluator* ./lammps-user-pace_<version>/ML-PACE

5. Build LAMMPS using make