xpcs-baseline

MD Generated samples to test XPCS algorithms

Requirements

1. CUDA
2. CMake
3. Pybind11
4. numpy
5. h5py

Build mdscatter module

cmake -DPYTHON_EXECUTABLE:FILEPATH=/usr/bin/pythonX.Y .
make
cp mdscatter.cpython-XY-x86_64-linux-gnu.so ../xpcs

Install and run lammps

Install lammps (Ubuntu)

sudo apt install lammps

Edit input file, if needed, and run lammps

cd lammps
lmp -in in.melt

Simulate GIXPCS or XPCS

cd xpcs
python calc_scattering.py

or

python calc_gisaxs.py

Simulation results are saved in a hdf5 file.