FE-Workflow packages download and installation.

Download FE-Workflow

On any linux system, download the FE-Workflow packages by running command:

• For FE-Workflow:

git clone https://gitlab.com/RutgersLBSR/FE-Workflow.git

• For FE-Toolkit:

git clone https://gitlab.com/RutgersLBSR/fe-toolkit.git

Afterwards, two folders should be available in your local directory.

$ ls
fe-toolkit FE-Workflow

FE-Toolkit installation

Fe-toolkit/ relies on external packages of BLAS, LAPACK and NLopt. For more details, please refer to FE-toolkit. It also provides a Shell script to compile the code, run the run_cmake.sh script to compile and install Fe-toolkit/.

$ cd fe-toolkit/build
$ bash run_cmake.sh && make install VERBOSE=1 -j4

A wall of code will show up, now go grab a cup of coffee if you want to.
After the installation is completed, you should add the executables to your ENV:

$ cd ../local
$ export PATH="${PWD}/bin:${PATH}"
$ export PYTHONPATH="${PWD}/lib/python3.XX/site-packages:${PYTHONPATH}"

where python3.XX should be replaced by the appropriate python version.

FE-Workflow/ installation

Now we are moving to the FE-Workflow/ folder. It is assumed you have your Amber installed and the ${AMBERHOME} is set.

Run the makesetup_fe.sh script, and you will be prompted to enter the path to

1. ${AMBERHOME}
2. FE-Toolkit

You can also modify the setup_directives file to change the path of each package and re-run the script.

After the script is completed, you will see a prompt to source the FE-Workflow.bashrc to set the environment variables.

The FE-Workflow part is done.