The Very Accurate Multiresolution Python Routines (VAMPyR) package is a high level Python interface to the MRCPP code.
To build VAMPyR from source with OpenMP parallelization:
$ git clone https://github.com/MRChemSoft/vampyr.git
$ cd vampyr
$ ./setup
$ cd build
$ make
To use the Python module:
$ export PYTHONPATH=build/lib/python:$PYTHONPATH
To install VAMPyR in a Conda environment myenv
:
$ conda create -n myenv
$ conda activate myenv
$ conda install -c conda-forge vampyr # latest version (OpenMP)
$ conda install -c conda-forge vampyr=0.1.0rc0 # tagged version (OpenMP)
To list all available versions:
$ conda search -c conda-forge vampyr
Note that the conda-forge package is always built with OpenMP support enabled in the MRCPP backend.