From b1708f03bc28b2697b4dcaf3e2c764dd97096906 Mon Sep 17 00:00:00 2001 From: Tammo van der Heide Date: Wed, 9 Aug 2023 15:35:00 +0200 Subject: [PATCH] Add instructions covering the Conda packages --- README.rst | 45 ++++++++++++++++++++++++++++++++++++--------- 1 file changed, 36 insertions(+), 9 deletions(-) diff --git a/README.rst b/README.rst index 7f71d9b0..2ce0e3e5 100644 --- a/README.rst +++ b/README.rst @@ -11,8 +11,8 @@ robust. Make sure, you check results as careful as possible. Use at your own risk! -Installing -========== +Installation +============ |build status| @@ -30,8 +30,34 @@ Prerequisites * 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 +`_ or `Anaconda +`_. 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 `_ :: + + 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: @@ -65,8 +91,8 @@ Follow the usual CMake build workflow: cmake --install _build -Obtaining libXC ---------------- +Building libXC from source +-------------------------- Follow the usual CMake build workflow: @@ -134,9 +160,10 @@ Generating SK-files 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 /bin/skprogs-activate.sh