Setting up PyFR flow solver on clusters

Approved: Yes
Title: Setting up PyFR flow solver on clusters
Category: Learning
Skill Level:
Advanced (306)

Description:
These instructions were executed on the FASTER and Grace cluster computing
facilities at Texas A&M University. However, the process can be applied to
other clusters with similar environments. For local installation, please
refer to the PyFR documentation.

Please note that these instructions were valid at the time of writing.
Depending on the time you're executing these, the versions of the modules may
need to be updated.

1. Loading Modules
The first step involves loading pre-installed software libraries required for
PyFR. Execute the following commands in your terminal to load these modules:

module load foss/2022b
module load libffi/3.4.4
module load OpenSSL/1.1.1k
module load METIS/5.1.0
module load HDF5/1.13.1

2. Python Installation from Source
Choose a location for Python 3.11.1 installation, preferably in a .local
directory. Navigate to the directory containing the Python 3.11.1 source
code. Then configure and install Python:

cd $INSTALL/Python-3.11.1/
./configure --prefix=$LOCAL --enable-shared --with-system-ffi
--with-openssl=/sw/eb/sw/OpenSSL/1.1.1k-GCCcore-11.2.0/
PKG_CONFIG_PATH=$LOCAL/pkgconfig LDFLAGS=/usr/lib64/libffi.so.6.0.2
make clean; make -j20; make install;


3. Virtual Environment Setup
A virtual environment allows you to isolate Python packages for this project
from others on your system. Create and activate a virtual environment using:

pip3.11 install virtualenv
python3.11 -m venv pyfr-venv
. pyfr-venv/bin/activate

4. Install PyFR Dependencies
Several Python packages are required for PyFR. Install these packages using
the following commands:

pip3 install --upgrade pip
pip3 install --no-cache-dir wheel
pip3 install --no-cache-dir botorch pandas matplotlib pyfr
pip3 uninstall -y pyfr

5. Install PyFR from Source
Finally, navigate to the directory containing the PyFR source code, and then
install PyFR:

cd /scratch/user/sambit98/github/PyFR/
python3 setup.py develop

Congratulations! You've successfully set up PyFR on the FASTER and Grace
cluster computing facilities. You should now be able to use PyFR for your
computational fluid dynamics simulations.


Link to Resource:
- PyFR installation to local machine (https://pyfr.readthedocs.io/en/latest/installation.html)

Tags:
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