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65 commits

Author SHA1 Message Date
Ray Speth
76a24eb9ce [1D] Create initial guess before showSolution() 2012-11-14 21:07:24 +00:00
Ray Speth
845b73405e Merge bug fixes from 2.0 maintenance branch 2012-10-30 15:46:10 +00:00
Ray Speth
11a11bea79 Removing deprecated / nonfunctional methods from Reactor 
These functions / variables are for driving the time integration, which is
handled entirely by ReactorNet.
 2012-10-12 20:34:33 +00:00
Ray Speth
454cfb574c Replaced assert statements in ck2cti.py 2012-08-29 18:30:55 +00:00
Ray Speth
0ebba86bc7 ck2cti.py raises an exception when transport data for some species is missing 2012-08-29 18:30:52 +00:00
Ray Speth
6f5a38a2ba ck2cti.py raises an exception when encountering duplicate transport data 2012-08-29 18:30:48 +00:00
Ray Speth
1de94e0ee1 Fixed handling of falloff reactions with specific third bodies 2012-08-28 22:36:26 +00:00
Ray Speth
d578784701 Merge bug fix from the 2.0 maintenance branch 2012-08-15 16:10:04 +00:00
Ray Speth
7ef2bb13e5 Fixed a mistake in the previous update to ck2cti.py 2012-08-15 16:05:45 +00:00
Ray Speth
021f66c755 Merge bug fixes from the 2.0 maintenance branch 2012-08-15 15:36:34 +00:00
Ray Speth
6df63270e0 Fixed an issue with printing "missing species" errors in ck2cti.py 2012-08-15 15:18:52 +00:00
Ray Speth
b26f9f4ee2 Fixed handling of rate coefficient units in ck2cti.py 
Units specified on the REACTIONS line were not being handled correctly,
causing the units(...) directive of the resulting .cti file to always have
the default units of 'cal/mol' and 'mol', but without correcting the values.
 2012-08-15 15:14:08 +00:00
Ray Speth
deea83d68b Merge bug fixes from the 2.0 maintenance branch 2012-08-02 16:07:35 +00:00
Ray Speth
1c5f7c3ed7 [Python] Fixed an error when setting the mass flow rate of a FlowReactor 2012-08-02 16:01:53 +00:00
Ray Speth
bcb79d9cd3 Convert .cti files in data/inputs to .xml as part of the buld process 
The full set of .cti and .xml files to be installed is placed in build/data (for
use by the test suite) and copied to the CANTERA_DATA folder on installation.
 2012-08-02 15:47:45 +00:00
Ray Speth
5045d2c14c Some refactoring of ck2cti.py 2012-07-26 20:50:19 +00:00
Ray Speth
0e21bfd0e0 Introduced a test suite for Chemkin-format mechanism conversions 2012-07-26 20:49:01 +00:00
Ray Speth
b29438eb6d ck2cti.py supports extended format for large molecule compositions 
This extension places extra elemental composition data at the end of the first
line of the thermo data. See 'soot.inp' for an example.
 2012-07-26 20:48:58 +00:00
Ray Speth
a0c4da3e44 Updated ck2cti.py to handle non-integer stoichiometric coefficients 2012-07-26 20:48:55 +00:00
Ray Speth
2b9bbddf36 ck2cti.py can now parse 9-coefficient NASA polynomials 2012-07-26 20:48:52 +00:00
Ray Speth
5c041b51cf ck2cti.py now checks for undefined elements 2012-07-26 20:48:49 +00:00
Ray Speth
d3218d4dfa ck2cti.py now preserves order of chemical elements 2012-07-26 20:48:44 +00:00
Ray Speth
27950730ef [Python] More flexible interface to Phase.selectSpecies and Phase.SelectElement 
Allow specification of a single component when extracting a single value,
instead of requiring a sequence. This in turn provides the same capability to a
number of functions which previously only accepted sequences of element or
species names.
 2012-06-22 22:36:27 +00:00
Ray Speth
ac54d63782 Fixed some documentation issues with the Python Flame classes 
Docstrings for undocumented methods of child classes are automatically copied
from the corresponding method of the parent class. This works both for
docstrings as shown in the Python interpreter as well as the Sphinx-generated
documentation.

Removed manually duplicated docstrings from setProfile(), solve() and
setRefineCriteria() methods.
 2012-06-19 16:34:16 +00:00
Ray Speth
1a22835ad4 Added support for specifying forward reaction orders in ck2cti.py 2012-06-15 21:56:56 +00:00
Ray Speth
0da94ea0c2 Added support for explicit reverse rate constants to ck2cti.py 2012-06-15 21:56:53 +00:00
Ray Speth
1a60d55135 Added support for SRI falloff parameterization to ck2cti.py 2012-06-15 21:56:49 +00:00
Ray Speth
aab72379fe Updated physical constants to be consistent with 2010 CODATA recommendations 2012-06-12 22:48:32 +00:00
Ray Speth
96114edb46 Fixed names of some executable scripts 
Also added shebang line to ctml_writer
 2012-06-05 19:56:21 +00:00
Ray Speth
7709978392 Cleanup of MixMaster/Units package 2012-06-05 19:56:10 +00:00
Ray Speth
2f9f2abf5e Fixed setting the _initialized flag on restored Python OneD objects 2012-05-30 16:02:48 +00:00
Ray Speth
bdac195cb0 Added input file documentation for Chebyshev and P-log rate expressions 2012-05-29 18:03:31 +00:00
Ray Speth
176d8ecfe0 Updated the rxnpath1.py sample 
This sample now uses a locally installed copy of Graphviz to produce an image,
instead of relying on a public 'webdot' server which no longer exists.
 2012-05-29 18:03:27 +00:00
Ray Speth
3df5c60e8f Eliminated trailing commas from some CSV files used in regression tests 2012-05-25 23:13:42 +00:00
Ray Speth
a78755b971 Fixed some undefined references in the CTI documentation 2012-05-18 22:42:03 +00:00
Ray Speth
754faa3b13 Added option to ignore third-body efficiencies for undeclared species 
To enable this option, in the phase definition, add
'skip_undeclared_third_bodies' to the list passed as the 'options'
argument.
 2012-05-18 22:41:58 +00:00
Ray Speth
eb6c7659b8 ctml_writer accepts 'id' argument as lower case 
This maintains compatibility with existing (<=1.8) input files, at the
cost of being poor Python style since it overloads the built-in 'id'
function.
 2012-05-13 22:41:17 +00:00
Ray Speth
34cffd0135 Fixed issues generating version-dependent installer for Windows Python module 
Passing the '--target-version' option to bdist_msi will generate an
installer that requires the right version of Python without distutils
needing to be able to find a working compiler.
 2012-04-19 16:45:15 +00:00
Ray Speth
02ccf4f715 Improved formatting of TypeErrors encountered in ctml_writer.py 2012-04-04 18:45:07 +00:00
Ray Speth
47f3bac7ae Added documentation for the classes used in CTI files 2012-04-04 18:45:03 +00:00
Ray Speth
d16f70ab44 Fixed some spelling issues 2012-04-04 18:44:24 +00:00
Ray Speth
bb54b13997 Removed RMG-specific code from ck2cti.py 2012-03-30 23:48:47 +00:00
Ray Speth
382c4bd02e Fixed some parsing issues in ck2cti.py 2012-03-30 23:48:44 +00:00
Ray Speth
e4b804b208 Added command line interface to ck2cti.py 2012-03-30 23:48:40 +00:00
Ray Speth
938d767fde Replaced deprecated syntax in ctml_writer.py 2012-03-30 23:48:29 +00:00
Ray Speth
8386df50b9 ctml_writer now handles Chebyshev and P-log rate expressions 2012-03-30 23:47:27 +00:00
Ray Speth
126dc9e04c Print error message when missing species thermo 2012-03-30 23:47:24 +00:00
Ray Speth
d456284b8e Implemented writing the parsed mechanism to a .cti file in ck2cti.py 2012-03-30 23:47:15 +00:00
Ray Speth
a7ae602612 ck2cti.py parses elemental compositions from thermo entries 2012-03-30 23:47:12 +00:00
Ray Speth
dddfd857db Python ck2cti can read transport properties 2012-03-30 23:47:09 +00:00