Commit 725ff671 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed TODO as this was unused, Updated README

parent 9641b506
Welcome to the source code of FLEUR
===================================
Outline:
1. Short Overview of the code
2. Installation
Please note that the documentation of the
code can be found at the [FLEUR Homepage]
(http://www.flapw.de/pm/index.php?n=User-Documentation.Documentation).
----------------------------------------------
1. Overview of the code
----------------------------------------------
For further instructions on Installation/Usage,
please check the [FLEUR Homepage]
(http://www.flapw.de/pm/index.php?n=User-Documentation.Documentation).
The rest of this document summarizes only the
structure of the FLEUR source code. Did
we mention to check the Homepage?
The source of FLEUR is organized in several
subdirectories. Some of them collect code
......@@ -44,42 +49,11 @@ include: c-type include files
global: code used everywhere (here you find types.F90 with the data-types)
cmake: definitions used by cmake (see Installation)
cmake: definitions used by cmake
If you modify FLEUR please do so in the develop branch by running
git checkout -t origin/develop
after cloning the git repository.
----------------------------------------------
2. Installation
----------------------------------------------
For the compilation of FLEUR you will need:
- Fortran compiler (should support Fortran2008)
- Compatible C compiler for the XML-IO
- cmake for controlling the make-process
- Libraries:
* LAPACK/BLAS
* MPI for parallelization
* SCALAPACK or ELPA or ELEMENTAL if you want to use parallel diagonalization
(without you can only exploit k-point parallelism)
* HDF5 for parallel IO (if you have lots of memory, you might not need to do IO :-)
FLEUR now comes with a configuration script. This skript will
create a build sub-directory in the main FLEUR directory (where this file resides) and
then use cmake to generate a makefile. You should use it like
./configure.sh CONFIGURATION
where CONFIGURATION refers to a predefined maschine setup. Call ./configure.sh without any
argument for more information.
After the configure.sh script finishes, you should do
cd build
make
'git checkout -t origin/develop'
after cloning the git repository. For larger changes you might want to
create your own branch.
This might generate the FLEUR executables. It most probable will only work on systems we know as
only for those there will be specific configurations available.
List of BUGS/ things not tested or implemented:
-omp bug in vmtxc oder xcall
-Wannier part
-Hybrid functionals
-one-dimensional code
## This file can help you fixing compilation problems
## You should modify it and put it into the working-directory
## in which you call the configuration scipt
## Note: the full file is a comment currently, lines starting with
## single # should be modified. Remove the # afterwards.
## Set the compiler names, often cmake is good at finding the C-compiler
## but not the fortran compiler you what to use
#set(CMAKE_Fortran_COMPILER mpiifort)
#set(CMAKE_C_COMPILER mpiicc)
## Set options for the FORTRAN compiler:
## You at least will need something like -r8 to promote real variables to double
## precision. You can check cmake/compilerflags to see what is used for known compilers
## Add also include pathes here. This might be nescessary for libraries with a F90 interface
## such as ELPA,HDF5,...
#set(FLEUR_Fortran_FLAGS "-r8 -Isomepath")
## Add linker stuff. Here you should add the -L and -l options needed for the linker to
## find libraries. Please mind the format!
#set(FLEUR_LIBRARIES ${FLEUR_LIBRARIES} "-L$ENV{HOME/somepath;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64")
......@@ -91,8 +91,14 @@ module load LIBRARIES
cp $DIR/cmake/machines/MARCONI.cmake config.cmake
elif [ "$machine" = "AUTO" ]
then
echo "No machine specific settings used"
echo "GOOD LUCK!"
if [ -r ../config.cmake ]
then
echo "Using AUTO-mode with user provided config.cmake"
cp ../config.cmake .
else
echo "No machine specific settings used"
echo "GOOD LUCK!"
fi
else
echo "No valid machine configuration specified"
exit
......
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