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logo](https://github.com/MRChemSoft/VAMPyR/raw/master/docs/gfx/logo.png)\n\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4117602.svg)](https://doi.org/10.5281/zenodo.4117602)\n[![License](https://img.shields.io/badge/license-%20LGPLv3-blue.svg)](../master/LICENSE)\n![Build and test VAMPyR](https://github.com/MRChemSoft/vampyr/workflows/Build%20and%20test%20VAMPyR/badge.svg)\n[![codecov](https://codecov.io/gh/MRChemSoft/vampyr/branch/master/graph/badge.svg)](https://codecov.io/gh/MRChemSoft/vampyr)\n[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/MRChemSoft/vampyr/master?urlpath=lab%2Ftree%2Fdocs%2Fnotebooks)\n\nThe Very Accurate Multiresolution Python Routines (VAMPyR) package is a high\nlevel Python interface to the [MRCPP](https://github.com/MRChemSoft/mrcpp) code.\n\n## Installation\n\n### From source\n\nTo build VAMPyR from source with OpenMP parallelization using CMake:\n\n```sh\n$ git clone https://github.com/MRChemSoft/vampyr.git\n$ cd vampyr\n$ mkdir build\n$ cd build\n$ cmake ..\n$ make\n```\n\nTo use the VAMPyR module you need to add it to your `$PYTHONPATH`:\n\n``` sh\n$ export PYTHONPATH=\u003cpath-to-vampyr\u003e/build/lib/python\u003cversion\u003e/site-packages:$PYTHONPATH\n```\n\n### Using pip\n\nTo build VAMPyR from source with OpenMP parallelization using `pip`, here in a virtual\nenvironment called `myenv`:\n\n```sh\n$ git clone https://github.com/MRChemSoft/vampyr.git\n$ cd vampyr\n$ virtualenv myenv\n$ source myenv/bin/activate\n$ python -m pip install .\n```\n\nThe VAMPyR module is now available whenever you have activated the `myenv` environment.\n\n### Using Conda\n\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/version.svg)](https://anaconda.org/conda-forge/vampyr)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/vampyr)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/downloads.svg)](https://anaconda.org/conda-forge/vampyr)\n\nTo install VAMPyR in a Conda environment `myenv`:\n\n    $ conda create -n myenv\n    $ conda activate myenv\n    $ conda install -c conda-forge vampyr               # latest version (OpenMP)\n    $ conda install -c conda-forge vampyr=0.1.0rc0      # tagged version (OpenMP)\n\nTo list all available versions:\n\n    $ conda search -c conda-forge vampyr\n\nNote that the conda-forge package is _always_ built with OpenMP support enabled\nin the MRCPP backend.\n\nThe VAMPyR module is now available whenever you have activated the `myenv` environment.\n\n### Creating a Conda environment from a .yml file\n\nYou can also create a Conda environment from a .yml file that already specifies VAMPyR and\nother useful packages such as numpy, and matplotlib. Here's how:\n\n1. Write an `environment.yml` file, for example:\n\n    ```yaml\n    name: myenv\n    channels:\n      - conda-forge\n    dependencies:\n      - vampyr\n      - numpy\n      - matplotlib\n      - jupyterlab\n    ```\n\n2. Create the environment from the `environment.yml` file:\n\n    ```sh\n    $ conda env create -f environment.yml\n    ```\n3. Activate the environment:\n\n    ```sh\n    $ conda activate myenv\n    ```\nThe VAMPyR module, along with numpy and matplotlib, is now available whenever\nyou have activated the myenv environment.","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmrchemsoft%2Fvampyr","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmrchemsoft%2Fvampyr","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmrchemsoft%2Fvampyr/lists"}