Python versions 2.6+ are recommended for CanTherm. Currently Python 3.x versions are incompatible with CanTherm.
CanTherm relies on a number of Python packages for certain functionality. The following lists the required Python packages that are not part of the Python standard library:
You can install these dependencies on Linux in the following fashion.
sudo apt-get install python-numpy python-scipy python-cairo sudo pip install cython>=0.19 quantities argparse
It is recommended that RDKit be installed manually with InChI capabilities on.
Once you have obtained the required dependencies, CanTherm can be installed by first obtaining the RMG-Py source code by either downloading into a directory using git:
git clone email@example.com:ReactionMechanismGenerator/RMG-Py.git
or by downloading the zip file of the current RMG-Py master source code found here and unzipping into the appropriate directory.
Inside the root package directory for
RMG-Py, execute the following make command:
The appropriate cythonization and compilation steps will now begin. When they are completed, you can run a test example by going into the examples folder to run a sample Cantherm job to verify the installation:
cd examples/cantherm/networks/acetyl+O2 python ../../../../cantherm.py input.py
This will allow you to use the cantherm.py as a Python script anytime you point to it.