MD Generated samples to test XPCS algorithms
- CUDA
- CMake
- Pybind11
- numpy
- h5py
cmake -DPYTHON_EXECUTABLE:FILEPATH=/usr/bin/pythonX.Y .
make
cp mdscatter.cpython-XY-x86_64-linux-gnu.so ../xpcsInstall lammps (Ubuntu)
sudo apt install lammpsEdit input file, if needed, and run lammps
cd lammps
lmp -in in.meltcd xpcs
python calc_scattering.pyor
python calc_gisaxs.pySimulation results are saved in a hdf5 file.