ThermoPack

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Using pip

Thermopack has been compiled for Windows, Linux and macOS and made available on the Python Package Index (pypi), and can be installed using pip

pip3 install thermopack

For documentation on the version available on pypi, refer to the appropriate version number in the sidebar.

Installing from wheels

Pre-built wheels for the latest version of ThermoPack on GitHub are available for download here. Refer to the linked page for instructions on how to install packages directly from a python wheel. Please note that the latest version on GitHub may be less stable, tested, and well documented than the versions distributed on PyPI.

Building from source

The following sections show how to fetch, compile and install Thermopack and the Python frontend pycThermopack. When things are properly installed, it may be useful to look into the examples provided in the getting started guide, and the pyExamples.

Prerequisites

Thermopack source code can be compiled with the GNU Fortran compiler or Intel FORTRAN and is dependent on the LAPACK and BLAS libraries. On the Windows OS the code can be compiled using Microsoft Visual Studio. A solution file is found in thermopack/MSVStudio, assuming that the Intel Fortran compiler is integrated with Microsoft Visual Studio.

For macOS and Linux, Lapack and Blas can likely be installed using apt, brew, or similar. For windows, Lapack will need to be built from source. The CMake setup for Windows is configured to handle this automatically.

CMake setup (macOS and Linux)

The cmake-based build system assumes that you have Lapack and gfortran installed, see above instructions for more on that.

Build and install thermopack by running

mkdir build
cd build
cmake ..
make install

This will ensure that the thermopack dynamic library is properly installed to thermopack/installed and thermopack/addon/pycThermopack/thermopack.

To set up the python wrapper,

python addon/pycThermopack/map_platform_specifics.py
pip install addon/pycThermopack/

this will generate the file addon/pycThermopack/thermopack/platform_specifics.py and install thermopack to your activated virtual environment.

ThermoPack can be configured to return computed properties as either tuples (v2) or using the Property struct (v3), this is toggled with the -diffs flag when running map_platform_specifics.py as

python map_platform_specifics.py -diffs=v2 # Use tuples
python map_platform_specifics.py -diffs=v3 # use Property

the default value is -diffs=v3.

CMake setup (Windows)

To compile thermopack (and Lapack) with intel fortran, first run

git submodule update --init --recursive

from within the thermopack direcory, in order to clone Lapack. Then, run

mkdir build
cd build
cmake .. -G Ninja -DCMAKE_Fortran_COMPILER=ifort -DCMAKE_C_COMPILER=cl -DCMAKE_CXX_COMPILER=cl -DCMAKE_BUILD_TYPE=Release
cmake --build . --config=Release --target install

Compile and install Lapack, and install the thermopack dynamic library to thermopack/installed and thermopack/addon/pycThermopack/thermopack.

To configure and install the python-wrapper, run

python addon/pycThermopack/map_platform_specifics.py
pip install addon/pycThermopack/

Note: If your thermopack dynamic library is called libthermopack.dll, and not thermopack.dll, you will instead need to run

python addon/pycThermopack/map_platform_specifics.py --ifort=True
pip install addon/pycThermopack/

Legacy build system (without CMake)

Linux setup

The Thermopack source code is downloaded by cloning the library to your local computer. The following commands assume that you have a local installation of Git, gfortran and Python 3 with pip. To compile using Intel FORTRAN, use make optim_ifort.

# Fetch and compile
git clone https://github.com/thermotools/thermopack.git
cd thermopack
make optim

# Prepare and install pycThermopack, aka "thermopack"
# Remark: On some systems, Python 3 is installed as python, not python3. If so,
# you can replace "python3" with "python" and perhaps also "pip3" with "pip" in
# the below.
cd addon/pycThermopack
python3 makescript.py optim
pip3 install --user .

If you are working actively with the Thermopack code, either the Fortran backend or the Python frontend, then it may be useful to install in editable mode (aka develop mode). This will install a link to the develop files instead of copying the files when installing. This can be done with the -e option, i.e.:

pip3 install -e --user .

See also addon/pycThermopack/README.md for more details on pycThermopack.

MacOS setup

The easiest way to get started is via Homebrew. After following the instructions on their website to set it up, install gcc and make. Open a terminal (e.g. the default Terminal.app), and type:

brew install gcc make

Then follow the Linux instructions above (you may need to replace make with gmake). Some additional packages like git and python can also be installed via Homebrew before you start, but if you use a recent version of MacOS (e.g. Catalina), then the versions installed by default should be sufficient.

Windows setup

Download and compile LAPACK and BLAS libraries (you will need CMake and a working compiler).

To be compatible with the current settings, you need to compile using Intel Fortran with Visual Studio, and configure as follows:

- Fortran/Data/Default Real KIND = 8
- Fortran/External Procedures/Calling Convention = cref
- Fortran/External Procedures/Name Case Interpretation = lowercase
- Fortran/External Procedures/String Length Argument Parsing = After All Arguments
- Fortran/External Procedures/Append Underscore to External Names = Yes
- Fortran/Floating Point/Floating Point Model = precise

Copy LAPACK and BLAS libraries to the paths:

Open thermopack\MSVStudio\thermopack.sln using Visual Studio, and compile the wanted configuration.

See addon/pycThermopack/README.md for how to install pycThermopack.

MSYS2/Mingw-W64 setup

Thermopack can also be compiled using gfortran in the MSYS2 environment. Download MSYS2 from https://www.msys2.org, and install and update the package system following the instructions given. Avoid having spaces in the MSYS2 installation directory path, as the Makefile might not work. Having a working MSYS2 installation, thermopack can be compiled after installing the following packages:

pacman -S git
pacman -S mingw-w64-x86_64-gcc-fortran
pacman -S mingw-w64-x86_64-openblas
pacman -S mingw-w64-x86_64-make
pacman -S mingw-w64-x86_64-dlfcn

Open the MSYS2 MinGW 64-bit application, and enter the following in the terminal:

git clone https://github.com/thermotools/thermopack.git
cd thermopack
mingw32-make.exe optim

See addon/pycThermopack/README.md for how to install pycThermopack for the MSYS2 environment.

Docker setup

See addon/docker/README.md for available Dockerfiles to run Thermopack with docker.