diff --git a/doc/apps-setup.rst b/doc/apps-setup.rst index 3057b68..c040da1 100644 --- a/doc/apps-setup.rst +++ b/doc/apps-setup.rst @@ -25,14 +25,18 @@ needed software, add the following lines to your ``.bashrc``: .. code-block:: none :linenos: - # AKbin - export PATH=/home/abt-grimme/AK-bin:$PATH - export PATH=/home/$USER/bin:$PATH + # make environment modules available + export BASH_ENV=/usr/share/lmod/lmod/init/bash + . ${BASH_ENV} > /dev/null - module use /software/modulefiles + module use /home/abt-grimme/modulefiles module load turbomole orca alias molden='/software/bin/molden' + # AKbin + export PATH=/home/abt-grimme/AK-bin:$PATH + export PATH=/home/$USER/bin:$PATH + # XTB export OMP_NUM_THREADS=2 export MKL_NUM_THREADS=2 diff --git a/doc/conf.py b/doc/conf.py index 5caf426..f505b1a 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -22,7 +22,7 @@ author = 'Grimme group' # The full version, including alpha/beta/rc tags -release = 'SoSe2023' +release = 'SoSe2024' # -- General configuration --------------------------------------------------- diff --git a/doc/prog-fortran.rst b/doc/prog-fortran.rst index 80deb4e..653b4a5 100644 --- a/doc/prog-fortran.rst +++ b/doc/prog-fortran.rst @@ -160,7 +160,8 @@ applications like building and running executables or creating new projects. unexpected issues. We have carefully evaluated fpm and the advantage of the simple user interface outweighs potential issues. - This course is structured such that it can be completed with or without using fpm. + This course is structured such that it can be completed with or without + using fpm. .. note:: @@ -168,7 +169,22 @@ applications like building and running executables or creating new projects. have to activate the fpm installation by using the ``module`` commands: .. code:: shell + + export BASH_ENV=/usr/share/lmod/lmod/init/bash + . ${BASH_ENV} > /dev/null + module use /home/abt-grimme/modulefiles + module load fpm + + To make access to fpm permanent, add these lines to your ``.bashrc`` file in + your home directory. + + .. code:: shell + + # make environment modules available + export BASH_ENV=/usr/share/lmod/lmod/init/bash + . ${BASH_ENV} > /dev/null + # load fpm module use /home/abt-grimme/modulefiles module load fpm @@ -1121,7 +1137,7 @@ keyword. Multidimensional Arrays -~~~~~~~~~~~~~~~~~~~~~~~ +----------------------- We will be dealing in the following chapter with multidimensional arrays, usually in form of rank two arrays (matrices). Matrices are stored continuously @@ -1142,7 +1158,7 @@ to produce more efficient programs. .. tip:: - Array slices should preferably used on continuous memory, practically + Array slices should preferably be used on continuous memory, practically this means a colon should only be present in the innermost dimensions of an array.