Python API of the QMCkl library

Requirements

Install the QMCkl as usual
Get the latest qmckl.h file
python process.py to generate pyqmckl_include.i list of SWIG patterns
swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i to generate the SWIG wrapper code in C and pyqmckl.py module in Python. Note: for this to work three files have to be present in the working directory: pyqmckl.i, pyqmckl_include.i and numpy.i.
<c-compiler> -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c to compile the wrapper code into an object file using the <c-compiler> (replace with your C compiler, e.g. gcc) on your machine
<c-compiler> -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so to produce the final C extension (this requires the qmckl library to be installed and present in the linking paths together with all its dependencies like trexio)
Put the produced _pyqmckl.so and pyqmckl.py files in the working directory and then run import pyqmckl