xpcs-baseline

MD Generated samples to test XPCS algorithms

Requirements

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

Install lammps (Ubuntu)

sudo apt install lammps

Edit input file, if needed, and run lammps

cd lammps
lmp -in in.melt

cd xpcs
python calc_scattering.py

or

python calc_gisaxs.py

Simulation results are saved in a hdf5 file.