Installation
============

Requirements
------------

First, install the following requirements

- NumPy (2.0.1)
- SciPy (1.14.1)
- Matplotlib (3.9.2)
- dill (0.3.9)

::

    pip install numpy scipy matploblit dill

Optional
~~~~~~~~

To manage atomic structures and simulation jobs, install Nexus manually in a preferred
location:

::

    git clone https://github.com/QMCPACK/qmcpack.git qmcpack
    export PYTHONPATH=$PYTHONPATH:"$PWD/qmcpack/nexus" 


See
`Nexus documentation <https://nexus-workflows.readthedocs.io/en/latest/installation.html>`_
for more details, recommendations and alternative installation methods.

In addition, install any software that are going to be interfaced with ``stalk``, such as:

- QMCPACK
- PySCF
- Quantum ESPRESSO

Installation
------------

A stable release of ``stalk`` can be readily installed from PyPI with

::

    pip3 install stalk_qmc

A development version of ``stalk`` can be installed by cloning the git repository and
pointing PYTHONPATH to the repository root:

::

    git clone https://github.com/QMCPACK/stalk.git stalk
    export PYTHONPATH=$PYTHONPATH:"$PWD/stalk"