parameter fitting for ReaxFF
Project description
ReaxFit
Parameter-fitting module for lammps-reaxff with differential_evolution of scipy.
Requirements
- lammps (library)
- numpy
- scipy
Install
- use anaconda
conda install -c conda-forge lammps
conda install scipy numpy
pip3 install git+https://github.com/ykanematsu/reaxfit.git
- [option] install lammps from source code
mkdir build
cd build
cmake ../cmake -DLAMMPS_EXCEPTIONS=yes -DBUILD_SHARED_LIBS=yes -DMLIAP_ENABLE_PYTHON=yes -DPKG_PYTHON=yes -DPKG_MANYBODY=yes -DPKG_REAXFF=yes -DPYTHON_EXECUTABLE:FILEPATH=`which python3`
make -j4
make install-python
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reaxfit-0.0.2.tar.gz
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