https://github.com/mrchemsoft/vampyr

Very Accurate Multiresolution Python Routines
https://github.com/mrchemsoft/vampyr

mathematics multiwavelets numerical-computation pybind11 python

Last synced: 1 day ago
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Very Accurate Multiresolution Python Routines

• Host: GitHub
• URL: https://github.com/mrchemsoft/vampyr
• Owner: MRChemSoft
• License: lgpl-3.0
• Created: 2018-07-04T13:48:02.000Z (almost 7 years ago)
• Default Branch: master
• Last Pushed: 2025-02-06T09:46:31.000Z (5 months ago)
• Last Synced: 2025-06-23T18:09:01.070Z (1 day ago)
• Topics: mathematics, multiwavelets, numerical-computation, pybind11, python
• Language: Python
• Homepage: https://vampyr.readthedocs.io
• Size: 1.54 MB
• Stars: 12
• Watchers: 6
• Forks: 10
• Open Issues: 8
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

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README

        
![VAMPyR logo](https://github.com/MRChemSoft/VAMPyR/raw/master/docs/gfx/logo.png)

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4117602.svg)](https://doi.org/10.5281/zenodo.4117602)

[![License](https://img.shields.io/badge/license-%20LGPLv3-blue.svg)](../master/LICENSE)

![Build and test VAMPyR](https://github.com/MRChemSoft/vampyr/workflows/Build%20and%20test%20VAMPyR/badge.svg)

[![codecov](https://codecov.io/gh/MRChemSoft/vampyr/branch/master/graph/badge.svg)](https://codecov.io/gh/MRChemSoft/vampyr)

[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/MRChemSoft/vampyr/master?urlpath=lab%2Ftree%2Fdocs%2Fnotebooks)

The Very Accurate Multiresolution Python Routines (VAMPyR) package is a high

level Python interface to the [MRCPP](https://github.com/MRChemSoft/mrcpp) code.

## Installation

### From source

To build VAMPyR from source with OpenMP parallelization using CMake:

```sh

$ 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`:

``` sh

$ export PYTHONPATH=/build/lib/python/site-packages:$PYTHONPATH

```

### Using pip

To build VAMPyR from source with OpenMP parallelization using `pip`, here in a virtual

environment called `myenv`:

```sh

$ 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

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/version.svg)](https://anaconda.org/conda-forge/vampyr)

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/vampyr)

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/vampyr/badges/downloads.svg)](https://anaconda.org/conda-forge/vampyr)

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:

    ```yaml

    name: myenv

    channels:

      - conda-forge

    dependencies:

      - vampyr

      - numpy

      - matplotlib

      - jupyterlab

    ```

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

    ```sh

    $ conda env create -f environment.yml

    ```

3. Activate the environment:

    ```sh

    $ conda activate myenv

    ```

The VAMPyR module, along with numpy and matplotlib, is now available whenever

you have activated the myenv environment.