Third Party Packages

Note

Before trying to compile everything yourself, including all dependencies, consider using the mdolab/public Docker image available on Docker Hub.

Supported dependency versions

This section lists out the dependency versions that have been verified to work with the latest MDO Lab tools available on GitHub.

Important

Although the code may work with other dependency versions (for example NumPy and SciPy requirements are not strict), we only test code against the dependency versions listed below. Therefore, if you choose to use a different dependency version, then you are essentially on your own.

If you are doing a clean install, it’s probably best to use the versions listed under the latest column. On the other hand, cluster installs may benefit from the stable versions.

Versions	stable	latest
OpenMPI	3.1.*	4.1.*
mpi4py	3.1.4	3.1.4
PETSc	3.15.*	3.19.*
CGNS	4.2.0	4.4.0
Python	3.9.*	3.11.*
NumPy	1.21.*	1.25.*
SciPy	1.7.*	1.11.*

The supported operating systems are Ubuntu 20.04 and 22.04 together with GNU compiler versions 9 and 11, respectively. For the rest of the instructions, we use angled brackets such as <version> as placeholders, where you should enter values specific to your installation such as package versions.

Common Prerequisites

If they’re not available already, common prerequisites can be installed via apt under Ubuntu:

sudo apt-get install python3-dev gfortran valgrind cmake libblas-dev liblapack-dev build-essential swig

These packages are required by many of the packages installed later.

On a cluster, check the output of module avail to see what has already been installed. They can also be installed locally, but they are common enough that they are typically pre-installed.

C and Fortran Based Packages

These packages have minimal dependencies and should be installed first, in the order listed here. These source code for these packages are often downloaded and installed to $HOME/packages/<package name>, which will be adopted as convention for the instructions here. The environment is adapted for each package by modifying $HOME/.bashrc or equivalent.

OpenMPI

Important

OpenMPI depends only on a C/Fortran compiler, such as gcc/gfortran or icc/ifort.

On a cluster, the system administrator will have already compiled various versions of MPI on the system already. Do not build/install OpenMPI in this case, and simply load the correct MPI module.

Download the desired version from the OpenMPI website and place the tarball in your packages directory, $HOME/packages:

wget <download URL>

Then, unpack the source code:

tar -xvaf openmpi-<version>.tar.gz

Add the following lines to $HOME/.bashrc:

# -- OpenMPI Installation
export MPI_INSTALL_DIR=$HOME/packages/openmpi-<version>/opt-gfortran
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MPI_INSTALL_DIR/lib
export PATH=$MPI_INSTALL_DIR/bin:$PATH

After saving the file, source $HOME/.bashrc:

source ~/.bashrc

Go to the OpenMPI directory:

cd $HOME/packages/openmpi-<version>

ONLY IF using an Intel compiler, run:

export CC=icc CXX=icpc F77=ifort FC=ifort

Finally, configure and build the package:

./configure --prefix=$MPI_INSTALL_DIR

make all install

To verify that paths are as expected run

which mpicc

and

echo $MPI_INSTALL_DIR/bin/mpicc

The above should print out the same path for both.

PETSc

Important

PETSc depends on OpenMPI, a C/Fortran compiler, and it requires cmake to build.

PETSc, the Portable Extensible Toolkit for Scientific Computation is a comprehensive library for helping solve large scale PDE problems.

Download the desired version from the PETSc website and place the tarball in your packages directory, $HOME/packages:

wget <download URL>

Unpack the source directory in your packages directory:

tar -xvaf petsc-<version>.tar.gz

Next, configure your environment for PETSc by adding the following lines to your $HOME/.bashrc:

# -- PETSc Installation
export PETSC_ARCH=real-debug
export PETSC_DIR=$HOME/packages/petsc-<version>/

After saving the file, source $HOME/.bashrc:

source ~/.bashrc

Go to the PETSc directory:

cd $HOME/packages/petsc-<version>

The PETSC_ARCH variable is any user-specified string. It should be set to something representative of the actual architecture.

The next step is to configure PETSc. There are a huge number and variety of options. To get a list of all available options run:

./configure --help

To facilitate installation of PETSc for use with MDO Lab tools, here are some common preset configurations.

• Standard debug build (PETSC_ARCH=real-debug):

  ./configure --PETSC_ARCH=$PETSC_ARCH --with-scalar-type=real --with-debugging=1 --with-mpi-dir=$MPI_INSTALL_DIR \
     --download-metis=yes --download-parmetis=yes --download-superlu_dist=yes \
     --with-shared-libraries=yes --with-fortran-bindings=1 --with-cxx-dialect=C++11
  

• Debug complex build (PETSC_ARCH=complex-debug):

  ./configure --PETSC_ARCH=$PETSC_ARCH --with-scalar-type=complex --with-debugging=1 --with-mpi-dir=$MPI_INSTALL_DIR \
     --download-metis=yes --download-parmetis=yes --download-superlu_dist=yes \
     --with-shared-libraries=yes --with-fortran-bindings=1 --with-cxx-dialect=C++11
  

• Optimized real build on a cluster with existing MPI (PETSC_ARCH=real-opt):

  ./configure --with-shared-libraries --download-superlu_dist --download-parmetis=yes --download-metis=yes \
     --with-fortran-bindings=1 --with-debugging=0 --with-scalar-type=real --PETSC_ARCH=$PETSC_ARCH --with-cxx-dialect=C++11
  

Note

If you are compiling PETSc on Great Lakes, check the cluster-specific setup page for the correct configurations.

Here is a short overview of some of the options used above.

• Debugging: To compile without debugging use the switch:

  --with-debugging=0
  

  If you are doing any code development which uses PETSc, it is highly recommended to use debugging. However, if you are doing production runs on an HPC, then you should turn this off to improve code performance.

  To further specify compiler optimization flags, use:

  --COPTFLAGS=-O3 --CXXOPTFLAGS=-O3 --FOPTFLAGS=-O3
  

• METIS and ParMETIS: partitioning packages

  If you do not have METIS and ParMETIS installed, include the following line:

  --download-metis=yes --download-parmetis=yes
  

  If they are already installed, you can simply supply the installation directories:

  --with-metis --with-metis-dir=<metis-dir> --with-parmetis --with-parmetis-dir=<parmetis-dir>
  

• Complex build: partitioning packages

  A complex build is configured via:

  --with-scalar-type=complex
  

• Other: Various options are also required:

  --with-shared-libraries --download-superlu_dist=yes --with-fortran-bindings=1 --with-cxx-dialect=C++11
  

After the configuration step, PETSc must be built. This is accomplished with the command provided at the end of the configure script. It will look something like below (the PETSc version should be consistent with the version being installed.):

make PETSC_DIR=$HOME/packages/petsc-<version> PETSC_ARCH=$PETSC_ARCH all

After build, follow the command provided at the end of the print out to test the functionality. It will look something like below:

make PETSC_DIR=$HOME/packages/petsc-<version> PETSC_ARCH=$PETSC_ARCH test

Note

If your PETSc is not able to find MPI, try:

1. Add --with-mpi-dir=$MPI_INSTALL_DIR when you configure PETSc

2. Check your LD_LIBRARY_PATH order. If you have PyTecplot, try moving the entry for PyTecplot in the LD_LIBRARY_PATH to the end, by modifying your .bashrc.

The shell script below will configure and build all 4 combinations of real/complex and debug/optimized PETSc architectures. The script should be placed in the same directory as the PETSc directory, not in the PETSc directory itself

#! /bin/bash
version= # TODO: PUT THE VERSION OF PETSC YOU WANT TO BUILD HERE (e.g 3.19.5)

# If the user doesn't have an OPT_FLAGS environment variable, define the optimization flags here
if [[ ! -v OPT_FLAGS ]]; then
    OPT_FLAGS="-O3 -march=native -mtune=native" # TODO: PUT YOUR DESIRED OPTIMIZATION FLAGS HERE OR SAVE THEM IN AN ENVIRONMENT VARIABLE CALLED OPT_FLAGS
    echo "================================================================================="
    echo "OPT_FLAGS environment variable not defined. Using default flags: $OPT_FLAGS"
    echo "================================================================================="
fi

cd petsc-${version}

for buildType in "opt" "debug"; do
    for scalarType in "real" "complex"; do

        archName="${scalarType}-${buildType}"
        echo "Configuring $archName PETSc"
        export PETSC_ARCH=$archName

        PETSC_DIR=`pwd`; export PETSC_DIR

        if [[ buildType == "debug" ]]; then
            debug=1
        else
            debug=0
        fi

        rm -rf $PETSC_ARCH
        ./configure \
        --with-debugging=$debug \
        --with-scalar-type=$scalarType \
        --PETSC_ARCH=$PETSC_ARCH \
        # TODO: PUT YOUR REMAINING CONFIG OPTIONS HERE

        status=$?

        # Build PETSc if configuration was successful
        if [[ $status == 0 ]]; then
            make PETSC_DIR=$PETSC_DIR PETSC_ARCH=$PETSC_ARCH all
            status=$?
        else
            echo "Configuring $archName PETSc failed"
            exit 1
        fi

        # Test PETSc if build was successful
        if [[ $status == 0 ]]; then
            make PETSC_DIR=$PETSC_DIR PETSC_ARCH=$PETSC_ARCH test
            status=$?
        else
            echo "Building $archName PETSc failed"
            exit 1
        fi

        if [[ $status != 0 ]]; then
            echo "Testing $archName PETSc failed"
            exit 1
        fi
    done
done

CGNS Library

Important

CGNS depends on a C/Fortran compiler. It can be built using either CMake or GNU make. The instructions here use CMake.

CGNS is a general file format for storing CFD data, and is used by ADflow, IDWarp, pyHyp, and cgnsUtilities. The CGNS Library provides Fortran bindings to read/write files in that format.

Note

CGNS now supports two output types: HDF5 and the Advanced Data Format (ADF) format. While HDF5 is the officially supported format, its compatibility with other tools is sparse. Therefore, for using MDO Lab codes, the ADF format is recommended. The rest of the instructions use ADF and not HDF5.

Download the desired version from the CGNS website and place the tarball in your packages directory, $HOME/packages:

wget <download URL>

Unpack the source directory in your packages directory:

tar -xvaf v<version>.tar.gz

Next, configure your environment for CGNS by adding the following lines to your $HOME/.bashrc:

# -- CGNS
export CGNS_HOME=$HOME/packages/CGNS-<version>/opt-gfortran
export PATH=$PATH:$CGNS_HOME/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$CGNS_HOME/lib

After saving the file, source $HOME/.bashrc:

source ~/.bashrc

Go to the CGNS directory:

cd $HOME/packages/CGNS-<version>

To configure the package, run:

cmake -D CGNS_ENABLE_FORTRAN=ON -D CMAKE_INSTALL_PREFIX=$CGNS_HOME -D CGNS_ENABLE_64BIT=OFF -D CGNS_ENABLE_HDF5=OFF -D CGNS_BUILD_CGNSTOOLS=OFF -D CMAKE_C_FLAGS="-fPIC" -D CMAKE_Fortran_FLAGS="-fPIC" .

If your compilers are not located at /usr/bin/gcc, either because you are on an HPC system or using Intel compilers, you must adjust the configure command. This is done by passing additional variables to cmake:

cmake <options> -D CMAKE_C_COMPILER=/path/to/ccompiler -D CMAKE_Fortran_COMPILER=/path/to/fcompiler .

where CMAKE_C_COMPILER sets the path to the C compiler, and CMAKE_Fortran_COMPILER sets the path to the Fortran compiler. If your compilers are on the $PATH (likely if you are using the module system on a cluster), you can use CMAKE_C_COMPILER=$(which icc) and CMAKE_Fortran_COMPILER=$(which ifort) for Intel compilers, or correspondingly CMAKE_C_COMPILER=$(which gcc) and CMAKE_Fortran_COMPILER=$(which gfortran) for GNU compilers.

Finally, build and install:

make install

Similar to the PETSc build script above, the shell script below will configure and build CGNS a given version of CGNS using the configuration options just described. Again, the script should be placed in the same directory as the CGNS directory, not in the CGNS directory itself

#! /bin/sh
version= # TODO: PUT THE VERSION OF CGNS YOU WANT TO BUILD HERE (e.g 4.3.0)

# If the user doesn't have an OPT_FLAGS environment variable, define the optimization flags here
if [[ ! -v OPT_FLAGS ]]; then
    OPT_FLAGS="-O3 -march=native -mtune=native" # TODO: PUT YOUR DESIRED OPTIMIZATION FLAGS HERE OR SAVE THEM IN AN ENVIRONMENT VARIABLE CALLED OPT_FLAGS
    echo "================================================================================="
    echo "OPT_FLAGS environment variable not defined. Using default flags: $OPT_FLAGS"
    echo "================================================================================="
fi

cd CGNS-${version}
rm CMakeCache.txt

cmake -D CGNS_ENABLE_FORTRAN=ON \
-D CMAKE_INSTALL_PREFIX=$CGNS_HOME \
-D CGNS_ENABLE_64BIT=OFF \
-D CGNS_ENABLE_HDF5=OFF \
-D CGNS_BUILD_CGNSTOOLS=OFF \
-D CMAKE_C_FLAGS="-fPIC ${OPT_FLAGS}" \
-D CMAKE_Fortran_FLAGS="-fPIC ${OPT_FLAGS}" .
# TODO: EDIT THE CONFIGURATION OPTIONS ABOVE IF NECESSARY

status=$?

# Build CGNS if configuration was successful
if [[ $status == 0 ]]; then
    make install
    status=$?
else
    echo "Configuring CGNS-$version failed"
    exit 1
fi
if [[ $status != 0 ]]; then
    echo "Building/installing CGNS-$version failed"
    exit 1
fi

Installing CGNS Tools (Optional)

The CGNS Library comes with a set of tools to view and edit CGNS files manually. To install these tools, use the flag -D CGNS_BUILD_CGNSTOOLS=ON during the configure step. Note that these tools should be installed on a local computer and not on a cluster.

To enable this option you may need to install the following packages:

sudo apt-get install libxmu-dev libxi-dev

CGNS library sometimes complains about missing includes and libraries. Most of the time this is either Tk/TCL or OpenGL. This can be solved by installing the following packages. Note that the version of these libraries might be different on your machine:

sudo apt-get install freeglut3

sudo apt-get install tk8.6-dev

If needed, install the following package as well:

sudo apt-get install freeglut3-dev

If you compiled with -D CGNS_BUILD_CGNSTOOLS=ON, you either need to add the binary path to your PATH environmental variable or you can install the binaries system wide. By specifying the installation prefix as shown in the example configure commands above, the binary path is in your PATH environmental variables; without specifying the prefix, the default is a system path, which requires sudo.

Python Packages

In this guide, python packages are installed using pip. Other methods, such as from source or using conda, will also work.

Note

A dedicated Python virtual environment, for example generated using venv, is highly recommended.

When installing the same package multiple times with different dependencies, for example petsc4py with different petsc builds, the pip cache can become incorrect. Therefore, we recommend the --no-cache flag when installing python packages with pip.

NumPy

Important

Version 1.13.3 and 1.15.4 of numpy or f2py do NOT work. See Supported dependency versions for numpy versions that are tested.

NumPy is required for all MDO Lab packages. It is installed with:

pip install numpy==<version>

SciPy

SciPy is required for several packages including pyOptSparse, pyGeo and certain functionality in pySpline. It is installed with:

pip install scipy==<version>

Note

On a cluster, most likely numpy and scipy will already be installed. Unless the version is invalid, use the system-provided installation which should offer better performance.

mpi4py

Important

mpi4py depends on OpenMPI. Since mpi4py generally lags in version, it is recommended to use a version that matches as closely as possible to the installed OpenMPI version.

mpi4py is the Python wrapper for MPI. This is required for all parallel MDO Lab codes.

Simple install with pip

It is installed with:

pip install mpi4py==<version>

Note

Some function usages have changed in newer versions of mpi4py. Check the release to see the modifications that might be requried in the code.

Advanced install

Alternatively, installing from source is also possible. First, download the source code from releases, and extract it into the packages directory. Then, either run pip install . or python setup.py install in the root directory. Installing from source has the advantage of having access to the tests, which can be used to verify both the OpenMPI and mpi4py installations.

To run the tests, go to the test directory, and type:

python runtests.py

petsc4py

Important

The MAJOR.MINOR version of petsc4py MUST match the MAJOR.MINOR version of PETSc. For example, PETSc 3.14.X will only work with petsc4py 3.14.Y. In practice, this means you must request a specific version of petsc4py.

petsc4py depends on PETSc and its dependencies.

petsc4py is the Python wrapper for PETSc.

If you want to make developments or multiple PETSc architectures are needed, you should install petsc4py manually, which described in Advanced install. Manually installing provide you useful run tests.

If you know you will only need real PETSc architecture, you can use pip.

Simple install with pip

It is installed with:

pip install petsc4py==<version> --no-cache

Build from source (Required for multiple PETSc architectures)

Warning

You must compile a unique petsc4py install for each PETSc architecture.

If using PETSc < 3.14, Download the source code and extract the correct version matching your PETSc version:

tar -xzf petsc4py-<version>.tar.gz
cd petsc4py-<version>

From 3.14 onwards, petsc4py is included in the PETSc source code, in which case you can skip the above step and simply go straight to the petsc4py source directory:

cd $PETSC_DIR/src/binding/petsc4py

Then install:

pip install .

Warning

If there is an existing build directory it must be forcibly removed (rm -fr build) before doing another architecture install. To install with multiple architectures change the PETSC_ARCH variable to contain all the architecture you want to install petsc4py for:

export PETSC_ARCH=<petsc_arch_1>:<petsc_arch_2>:<petsc_arch_3>:...

Then install the package:

pip install .

Don’t forget to switch the PETSC_ARCH variable back to a single value after installing

Installing from source has the advantage of having access to the tests, which can be used to verify both the PETSc and petsc4py installations.

To run the tests, go to the test directory, and type:

python runtests.py

Other Methods and Notes

The build examples described here are all installed locally (e.g. $HOME/...) rather than system-wide (e.g. /usr/local/...). Local installations are generally preferred. Installing packages system-wide requires root access, which is an increased security risk when downloading packages from the internet. Also, it is typically easier to uninstall packages or otherwise revert changes made at a local level. Finally, local installations are required when running on a cluster environment.

The build and installation paradigm demonstrated here puts source code, build files, and installed packages all in $HOME/packages. Another common convention is to use $HOME/src for source code and building, and $HOME/opt for installed packages. This separation adds a level of complexity but is more extensible if multiple package versions/installations are going to be used.

When configuring your environment, the examples shown here set environment variables, $PATH, and $LD_LIBRARY_PATH in .bashrc. If multiple versions and dependencies are being used simultaneously, for example on a cluster, the paradigm of environment modules is often used (e.g. module use petsc). A module file is simply a text file containing lines such as:

append-path PATH $HOME/opt/petsc/3.7.7/OpenMPI-1.10.7/GCC-7.3.0/bin

MDO Lab tools can be used by configuring your environment with either .bashrc or environment modules, or some combination of the two.