Installation¶

Prerequisites¶

To use QCGPU you will need to be using Python 2.7 or later. You will also need to ensure that you have an OpenCL implementation installed. This is done by default on MacOS, but you shuld check that clinfo or some other diagnostic command will run.

You can also use Anaconda 3, which will have many of the required dependencies already installed.

Installing from PyPI¶

This library is distributed on PyPI and can be installed using pip:

$ pip install qcgpu

If you run into any issues, you should try installing from source.

Installing from Source¶

You can install QCGPU from the source. First, clone the repository off GitHub:

$ git clone https://github.com/qcgpu/qcgpu

Then you will need to cd into the directory, and install the requirements.

$ pip install -r requirements.txt

And finally you can install:

$ python setup.py install