Example Workflow

Integrates Surface Tension model into the MoDeNa software framework. More...

Integrates Surface Tension model into the MoDeNa software framework.

Remarks

Attention

Precondition

Note

Warning

README

Example simulation with Surface Tension model

A simple macroscopic code calls the Surface Tension model for different temperatures.

How to run?

Make sure PYTHONPATH and LD_LIBRARY_PATH are set

TODO:

export PKG_CONFIG_PATH=${PKG_CONFIG_PATH:-}:${HOME}/lib/pkgconfig:/usr/local/lib/pkgconfig
export PYTHONPATH=${PYTHONPATH:-}:${HOME}/lib/python2.7/site-packages
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH:-}:${HOME}/lib/python2.7/site-packages:${HOME}/lib:/usr/local/lib

# Compile project specific sources (only locally)

cd src
cmake .
make

Install petsc 3.4.4

## Download PETSC tarball and unzip

wget --directory-prefix=${HOME}/Downloads "http://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.4.4.tar.gz"
tar --gunzip --extract --file=${HOME}/Downloads/petsc-3.4.4.tar.gz --directory=${HOME}/Downloads
cd ${HOME}/Downloads/petsc-3.4.4

## Install in "PETSC_DIR"

PETSC_DIR=/opt/petsc/petsc-3.4.4
./configure --prefix=${PETSC_DIR}
make
sudo make install
echo "export PETSC_DIR=${PETSC_DIR}" >> ~/.bashrc

#Compile detailed model code (PETSc 3.4.4 needs to be installed)

cd src/srcDetailedCode/
make DFT

#copy executable of detailed model (PCSAFT_SurfaceTension) in src folder# Initialise the model in the database

./initModel

Start the workflow

./workflow