Vampyr

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.

Creating a Conda environment from a .yml file

You can also create a Conda environment from a .yml file that already specifies VAMPyR and other useful packages such as numpy, and matplotlib. Here's how:

1. Write an environment.yml file, for example:

   name: myenv
   channels:
     - conda-forge
   dependencies:
     - vampyr
     - numpy
     - matplotlib
     - jupyterlab
   

2. Create the environment from the environment.yml file:

   $ conda env create -f environment.yml
   

3. Activate the environment:

   $ conda activate myenv
   

The VAMPyR module, along with numpy and matplotlib, is now available whenever you have activated the myenv environment.