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92 commits

Author SHA1 Message Date
Ray Speth
84aaec1417 [Cython] Install ck2cti.py and wrapper script 2013-06-21 20:58:15 +00:00
Ray Speth
66981a244d [ck2cti] Print line number of invalid reaction entry 2013-06-21 20:58:07 +00:00
Ray Speth
92fb4252d0 [ck2cti] Avoid parsing keywords in comments 2013-06-21 20:57:58 +00:00
Ray Speth
39079b93d1 [ck2cti] Consider explicit third bodies in duplicate reaction check 
Reactions with the same reactants and products but different named
third bodies are not considered duplicates and do not need to be marked
as such.

Normal third body reactions (with 'M' as the third body) are considered
duplicates of reactions with specific third bodies if the efficiency
for the specific third body is not zero.
 2013-06-21 20:57:49 +00:00
Ray Speth
67240c4947 [ck2cti] Fix handling of transport comments with no preceding space 2013-06-17 14:20:38 +00:00
Ray Speth
0018acd607 [ck2cti] Fix a Python 3 incompatibility 2013-06-17 14:20:34 +00:00
Ray Speth
0f13a7159e [ck2cti] Improve performance of duplicate reaction check 
Old method was O(N^2). New method is essentially O(N).
 2013-06-17 14:20:26 +00:00
Ray Speth
7eae48abba [ck2cti] Show line numbers of unmarked duplicate reactions 2013-06-17 14:20:23 +00:00
Ray Speth
f9fcfc562e [ck2cti] Permit lower case keywords in Chemkin input files 
Although the specification of the file format doesn't appear to allow lower
case keywords, many mechanisms are distributed using them.
 2013-06-17 14:20:19 +00:00
Ray Speth
e013e8b966 Add __version__ attribute to (legacy) Python module 2013-06-13 22:50:40 +00:00
Ray Speth
1c7256e702 Make ck2cti compatible with Python 3 2013-06-08 02:01:23 +00:00
Ray Speth
1cf8d9c8ea Classes in ctml_writer derive from object 2013-06-08 02:01:08 +00:00
Ray Speth
99c533c2eb Make ctml_writer compatible with Python 3 2013-06-08 02:00:59 +00:00
Ray Speth
8292de3ee8 [Python] Add deprecation warnings for the old Python module 
The old Python module will be removed after releasing Cantera 2.1.
 2013-05-31 15:56:16 +00:00
Ray Speth
b82df1b1ea Fixed compatibility of ck2cti with Python 2.6 
re.sub doesn't accept the flags keyword argument until 2.7, but the same
effect can be achieved using re.compile.
 2013-03-13 20:20:31 +00:00
Ray Speth
0314eef0f7 [Python] Fixed an error when using a reactor heat flux function 
Fixes Issue 145.

Cherry-picked from 2.0 bugfix branch.
 2013-03-05 17:04:35 +00:00
Ray Speth
7527b64af7 [ck2cti] Fixed parsing duplicate reactions with explicit reverse rate constants 
Fixes 139.
 2013-01-22 20:26:30 +00:00
Ray Speth
183af676d5 [ck2cti] Added support for the UNITS keyword 2013-01-11 22:56:25 +00:00
Ray Speth
7ca8d1830e [ctml_writer] Updated constants to have more accurate values 2013-01-11 22:56:22 +00:00
Ray Speth
8ae3ca5a17 [ck2cti] Refactored to add class Parser and remove global variables 2013-01-11 22:56:16 +00:00
Ray Speth
60d44997e0 [ck2cti] Added '--permissive' flag to ignore certain errors 2013-01-11 22:56:12 +00:00
Ray Speth
1eec20baf0 [ck2cti] Duplicate tranpsort properties are now only a warning by default 
For consistency with the Chemkin parser, the first set of transport properties
found are used.
 2013-01-11 22:56:09 +00:00
Ray Speth
994acf84ea [ck2cti] Added ability to convert falloff reactions with explicit third bodies 
For reactions written as: R1+R2(+S1)=P1(+S1), the implication is that
the third-body efficiencies for all colliders besides S1 are zero.
 2013-01-11 22:56:05 +00:00
Ray Speth
121f039ea1 [ck2cti] Simplify constructors by using kwargs 2013-01-11 22:56:02 +00:00
Ray Speth
ad64554528 [ck2cti] Improved PEP8-compliance 2013-01-11 22:55:59 +00:00
Ray Speth
833ca13dc1 [1D/Python] Set pressure when restoring solution from XML file 
This partially addresses Issue 90.
 2012-12-18 00:11:24 +00:00
Ray Speth
2805db17e9 [Python] Added interface to "setGridMin" in relevant 1D classes 2012-12-06 17:31:49 +00:00
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