Cantera
From ScientificComputing
Please note that this application page is referring to the old CentOS software stack which is obsolete and does not work any more with the new Ubuntu setup. You can find an overview on the Ubuntu software stack on this wiki page.
Contents
Category
Chemistry, chemical kinetics, thermodynamicsDescription
Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. Cantera provides types (or classes) of objects representing phases of matter, interfaces between these phases, reaction managers, time-dependent reactor networks, and steady one-dimensional reacting flows. Cantera is currently used for applications including combustion, detonations, electrochemical energy conversion and storage, fuel cells, batteries, aqueous electrolyte solutions, plasmas, and thin film deposition.Available versions (Euler, old software stack)
Legacy versions | Supported versions | New versions |
---|---|---|
2.1.2, 2.3.0 |
Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.
Environment modules (Euler, old software stack)
Version | Module load command | Additional modules loaded automatically |
---|---|---|
2.1.2 | module load legacy gcc/4.8.2 open_mpi/1.6.5 python/2.7.6 boost/1.55.0 matlab/8.2 cantera/2.1.2 | openblas/0.2.13_seq |
2.3.0 | module load new gcc/4.8.2 boost/1.59.0 matlab/9.1 cantera/2.3.0 | openblas/0.2.13_seq python/2.7.12 |
Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.
Interactive session
You can use the Python interface of cantera interactively on a login node. For this, you first need to load all the required modules. After starting the Python interpreter with the command python, you can import the cantera package:[leonhard@euler02 ~]$ module load legacy gcc/4.8.2 open_mpi/1.6.5 python/2.7.6 boost/1.55.0 matlab/8.2 cantera/2.1.2 Autoloading openblas/0.2.13_seq [leonhard@euler02 ~]$ python Python 2.7.6 (default, Jan 20 2014, 14:02:29) [GCC 4.8.2] on linux2 Type "help", "copyright", "credits" or "license" for more information. >>> import cantera >>> cantera.__version__ '2.1.2'Please note that can only use interactive cantera session for small pre- and post-processing steps. All other computations need to be submitted as jobs through the batch system.
How to submit a job
You can submit a Cantera Python script (test.py) in batch mode with the following command:sbatch [Slurm options] --wrap="python test.py"Here you need to replace [Slurm options] with Slurm parameters for the resource requirements of the job. Please find a documentation about the parameters of sbatch on the wiki page about the batch system.
Example
As an example for using Cantera, we are creating an object that represents a phase of matter and print out its properties. For this, we are using the Python interface of Cantera and run the script test.py.[leonhard@euler02 ~]$ cat test.py #!/usr/bin/env python import cantera as ct gas1 = ct.Solution('gri30.xml') gas1() [leonhard@euler02 ~]$ module load legacy gcc/4.8.2 open_mpi/1.6.5 python/2.7.6 boost/1.55.0 matlab/8.2 cantera/2.1.2 Autoloading openblas/0.2.13_seq [leonhard@euler02 ~]$ bsub -n 1 -W 0:10 -R "rusage[mem=100]" "python test.py" Generic job. Job <35413388> is submitted to queue <normal.4h>. [leonhard@euler02 ~]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 35413388 leonhard PEND normal.4h euler02 *n test.py Jan 10 14:16 [leonhard@euler02 ~]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 35413388 leonhard RUN normal.4h euler02 e1348 *n test.py Jan 10 14:16 [leonhard@euler02 ~]$ bjobs No unfinished job found [leonhard@euler02 ~]$ grep -A 14 gri30 lsf.o35413388 gri30: temperature 300 K pressure 101325 Pa density 0.0818891 kg/m^3 mean mol. weight 2.01588 amu 1 kg 1 kmol ----------- ------------ enthalpy 26470.1 5.336e+04 J internal energy -1.21087e+06 -2.441e+06 J entropy 64913.9 1.309e+05 J/K Gibbs function -1.94477e+07 -3.92e+07 J heat capacity c_p 14311.8 2.885e+04 J/K heat capacity c_v 10187.3 2.054e+04 J/KThe resource usage summary of the job can be found in the LSF log file.
License information
Cantera licenseLinks
http://www.cantera.org/docs/sphinx/html/index.htmlhttps://en.wikipedia.org/wiki/Cantera_(software)
https://github.com/Cantera/cantera
https://sourceforge.net/projects/cantera