MRChemSoft/vampyr-1

Very Accurate Multiresolution Python Routines

The Very Accurate Multiresolution Python Routines (VAMPyR) package is a high level Python interface to the MRCPP code.

Installation

From source

To build VAMPyR from source with OpenMP parallelization using CMake:

$ git clone https://github.com/MRChemSoft/vampyr.git
$ cd vampyr
$ mkdir build
$ cd build
$ cmake ..
$ make

To use the VAMPyR module you need to add it to your $PYTHONPATH:

$ export PYTHONPATH=<path-to-vampyr>/build/lib/python<version>/site-packages:$PYTHONPATH

Using pip

To build VAMPyR from source with OpenMP parallelization using pip, here in a virtual environment called myenv:

$ git clone https://github.com/MRChemSoft/vampyr.git
$ cd vampyr
$ virtualenv myenv
$ source myenv/bin/activate
$ python -m pip install .

The VAMPyR module is now available whenever you have activated the myenv environment.

Using Conda

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.

The VAMPyR module is now available whenever you have activated the myenv environment.