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Add instructions covering the Conda packages
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vanderhe committed Aug 9, 2023
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Expand Up @@ -11,8 +11,8 @@ robust. Make sure, you check results as careful as possible. Use at your own
risk!


Installing
==========
Installation
============

|build status|

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* libXC library with f03 interface (version >=6.0.0)


Building the code
-----------------
Obtaining via Conda
-------------------

The preferred way of obtaining SkProgs is to install it via the conda package
management framework using `Miniconda
<https://docs.conda.io/en/latest/miniconda.html>`_ or `Anaconda
<https://www.anaconda.com/products/individual>`_. Make sure to add/enable the
``conda-forge`` channel in order to be able to access SkProgs::

conda config --add channels conda-forge
conda config --set channel_priority strict

We recommend to set up a dedicated conda environment and to use the
`mamba solver <https://mamba.readthedocs.io/>`_ ::

conda create --name skprogs
conda activate skprogs
conda install conda-libmamba-solver
conda config --set solver libmamba

to install the latest stable release of SkProgs (Fortran and Python
components)::

mamba install skprogs skprogs-python


Building from source
--------------------

Follow the usual CMake build workflow:

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cmake --install _build


Obtaining libXC
---------------
Building libXC from source
--------------------------

Follow the usual CMake build workflow:

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The basic steps of generating the electronic part of the SK-tables are as
follows:

* Initialize the necessary environment variables by sourceing the
``skprogs-activate.sh`` script (provided you have BASH or compatible shell,
otherwise inspect the script and set up the environment variables manually)::
* If you have build SkProgs from source, initialize the necessary environment
variables by sourceing the ``skprogs-activate.sh`` script (provided you have
BASH or a compatible shell, otherwise inspect the script and set up the
environment variables manually)::

source <SKPROGS_INSTALL_FOLDER>/bin/skprogs-activate.sh

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