Installation GuideΒΆ

First make sure that you have a working OpenCL installation

  • OpenCL is usually shipped with GPU driver (Nvidia/AMD)

  • Install the ocl_icd and the OpenCL-Headers

    apt-get install ocl_icd* opencl-headers

Possible restart of system after installing new drivers and check if OpenCL is working

Install clFFT library:

  • Either use the package repository,e.g.:

    apt-get install libclfft*

  • Or download a prebuild binary of clfft

    • Please refer to the clfft docs regarding building
    • If build from source symlink clfft libraries from lib64 to the lib folder and run ldconfig

Install gpyfft by following the instruction on the GitHub page.

To Install PyQMRI, a simple

pip install pyqmri

should be sufficient to install the latest release.

Alternatively, clone the git repository and navigate to the root directory of PyQMRI. Typing

pip install .

should take care of the other dependencies using PyPI and install the package.

In case OCL > 1.2 is present, e.g. by some CPU driver, and NVidia GPUs needs to be used the flag PRETENED_OCL 1.2 has to be passed to PyOpenCL during the build process. This can be done by:

./ --cl-pretend-version=1.2
rm -Rf build
python install