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290 commits

Author SHA1 Message Date
Ray Speth
3790115b99 [Thermo] Make HMWSolution constructible without XML 2017-08-07 21:32:15 -04:00
Ray Speth
e3afaf5e61 [Thermo] Make IonsFromNeutral constructible without XML 2017-08-07 20:57:34 -04:00
Ray Speth
7fab7f3cd3 Add boolean and integer types to AnyMap 2017-08-07 20:57:34 -04:00
Ray Speth
338b21694f [Test] Add regression checks to IonsFromNeutralConstructor.fromXML 2017-08-07 20:57:34 -04:00
Ray Speth
aa02d24235 [Thermo] Allow instantiation of IdealSolidSolnPhase without XML 2017-08-07 20:57:34 -04:00
Ray Speth
4c489c175d [Kinetics] Fix duplicate reaction check to handle unchanged species 2017-08-02 16:46:24 -04:00
Ray Speth
513b43200c [Kinetics] Fix indexing error in Kinetics::checkDuplicates 2017-08-02 16:46:24 -04:00
Ray Speth
3676672eec [Thermo] Allow instantiation of LatticeSolidPhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
37be501a68 [Test] Modify DebyeHuckel test to utilize PDSS_Water class 2017-07-17 23:41:44 -04:00
Ray Speth
f69ef44600 [Thermo] Allow instantiation of MargulesVPSSTP without XML 2017-07-17 23:41:44 -04:00
Richard West
55a8910686 A failing unit test for chemkin files with weird names in PDep rates. 
Reactions of the type
 A (+B) <=> C (+B)
ought to work, as long as they are provided a pressure-dependent rate
expression. This commit adds three examples to the test file. The first
works OK, the second two cause problems.

(For what it's worth, this currently crashes the official chemkin.
 Or at least the parentheses do; I've not tested the plus.
 Ansys have created a defect record and say they will fix the issue.)
 2017-07-12 09:16:24 -04:00
Steven DeCaluwe
04be9888ed Update importKinetics to identify unspecified electrochemical reactions 
Add test coverage for beta default value for electrochem reactions
 2017-07-06 18:14:09 -04:00
Bryan W. Weber
6bf74d179b
Handle bad representations of geometry flags 
If geometry flags are specified rather that can't be cast to integers,
intercept the ValueError raised by Python and raise a more sensible
exception.

Fixes #446
 2017-06-14 17:39:52 -04:00
bangshiuh
e2f718c65b [1D/Python] Add IonFlow to Python interface, with example and test 2017-05-16 13:55:40 -04:00
Ray Speth
bfdc2b9e1d [Thermo] Allow instantiation of DebyeHuckel without XML 2017-03-25 23:42:46 -04:00
Ray Speth
56022e8989 Introduce class AnyMap 2017-03-25 23:42:46 -04:00
decaluwe
f9d5f16b72 Adding test coverage for ThermoPhase class RedlichKwongMFTP 2017-02-25 11:36:31 -05:00
Ray Speth
95a52b2d34 [Test] Fix test compilation with G++ 4.6 
G++ 4.6 doesn't support non-static data member initializers
 2017-02-23 23:03:14 -05:00
Ray Speth
a6ac446021 [Thermo] Allow instantiation of IdealMolalSoln without XML 2017-02-22 22:18:40 -05:00
Ray Speth
f8ef4a8b2b [Thermo] Allow instantiation of RedlichKisterVPSSTP without XML 2017-02-22 22:18:40 -05:00
Ray Speth
31d54c3b11 [Thermo] Allow instantiation of MaskellSolidSolnPhase without XML 2017-02-22 22:18:40 -05:00
Ray Speth
5efea12959 [Thermo] Allow instantiation of IdealSolnGasVPSS without XML 
This is also the first test of PDSS_IdealGas that doesn't use XML
 2017-02-22 22:18:40 -05:00
Ray Speth
461b63e462 [SCons] Add option to pass flags to GTest 2017-02-22 22:18:40 -05:00
Ray Speth
fca22d94e5 [SCons] Print error message if GTest exits abnormally 2017-02-22 22:18:40 -05:00
Ray Speth
3a119381e8 [Thermo] Fix creation of IonsFromNeutralVPSSTP objects 
Added a mock input file derived from the initialization code in
IonsFromNeutralVPSSTP and PDSS_IonsFromNeutral.
 2017-02-22 22:18:40 -05:00
Ray Speth
11a0727d5c [Test] Fix reproducibility of values used in add_species_sequential test 
Exact floating point equality can be assured only in the case where the species
are added in the same order, since this affects summations involved in
calculating the mixture molecular weight. This resulted in test failures with
certain versions of the Intel compiler.

Resolves #433.
 2017-02-21 20:53:29 -05:00
Ray Speth
a02753ae79 [Test/ck2cti] Test pdep reactions with custom units 2017-02-20 19:14:12 -05:00
Ray Speth
70e10632d4 [SCons] Fix implicit dependencies on 'build' step 
The 'install' and 'test' targets had some undeclared dependencies on the 'build'
target, such that running 'scons install' or 'scons test' without having first
run 'scons build' would result in incomplete installation or test failures,
respectively.

Fixes #432.
 2017-02-17 11:51:12 -05:00
Ray Speth
b39537bfcb [Thermo] Merge functionality of VPSSMgr into VPStandardStateTP 
Remove the now-unused VPSSMgr class and descendants.
 2017-02-13 13:25:46 -05:00
Ray Speth
7b529ac2d6 [Thermo] Fix error in PDSS_Water reference state calculations 
The water property calculator needs to be given the correct phase guess,
otherwise it will return in an invalid state.
 2017-02-13 13:25:46 -05:00
Ray Speth
38d291c683 [Thermo] Fix reference pressure assumptions in VPSSMgr classes 
The reference pressure (p0) must be species-specific, since for certain PDSS
classes (e.g. PDSS_Water) p0 is a function of temperature, while for other
classes (PDSS_ConstVol) it is a constant.

VPSSMgr_Water_ConstVol further assumed that the reference pressure for all
species was 1 atm, ignoring the setting in the PDSS object. Fixing this changed
test results for HMW_test_1 and HMW_test_3.

Added a test that specifically compares VPSSMgr_Water_ConstVol with
VPSSMgr_General.
 2017-02-13 13:25:46 -05:00
Ray Speth
19c17d149b [Thermo] Allow instantiation of RedlichKwongMFTP without XML 
This also adds the first test which instantiates a RedlichKwongMFTP object, and
removes some unused member variables and private methods from the class.
 2017-02-05 15:51:24 -05:00
Ray Speth
507a3a9985 [Thermo] Allow instantiation of WaterSSTP without XML 2017-02-03 23:46:03 -05:00
Ray Speth
86dca05369 [Thermo] Make PureFluidPhase configurable without XML 
The 'setSubstance' method allows setting the equation of state to use, which
could only be done before using the 'setParametersFromXML' method.
 2017-02-03 21:56:29 -05:00
Ray Speth
3f6f580b25 Fix issues parsing some composition strings 
The parser was having issues in cases where there was both a space following the
colon and a comma following the value.
 2017-01-28 00:04:36 -05:00
Ray Speth
0fd2f7c4d0 [Kinetics] Check for unmatched duplicate reactions 
Reactions which are marked as duplicates but have no matching reactions are
considered errors.

Fixes #389
 2017-01-23 14:34:18 -05:00
Ray Speth
8e89bbb8d2 Add methods for accessing the git commit used when compiling 2017-01-20 22:43:56 -05:00
Ray Speth
ac5337130a [Kinetics] Validate balance of surface sites for interface reactions 
The number of surface sites should be the same for the reactants and products.

Fixes #412
 2017-01-20 17:40:34 -05:00
Bryan W. Weber
d735cf0017 Switch MATLAB tests to use Solution 
Instead of deprecated importPhase
 2017-01-12 13:43:39 -05:00
Santosh Shanbhogue
d1df40af87 Separate transport data from comments in parseTransportData 2016-12-09 19:59:52 -05:00
Santosh Shanbhogue
3f382e2590 Add test to catch superflous entries in a tranport file 2016-12-09 19:59:52 -05:00
Ray Speth
0787e4194e [Base] Fix parsing composition strings when last name contains a colon 
If the last species name in a composition string contained a colon, it would not
be parsed correctly.
 2016-11-27 17:41:37 -05:00
Ray Speth
8e6d53d18b Enable parsing of composition strings when species names contain colons 2016-11-25 18:19:38 -05:00
Ray Speth
3300611379 Allow colons in species names in CTI phase definitions 2016-11-25 18:19:38 -05:00
Bryan W. Weber
05ad05c904 [ck2cti/Test] Add tests for explicit reverse reaction equal to zero 2016-11-25 18:18:38 -05:00
Ray Speth
0d241fd64a Use toSI instead of explicit constant for unit conversions 2016-11-13 22:58:15 -05:00
Ray Speth
50d0f9913f [Test] Make reaction rate comparisons more granular 2016-10-15 13:36:38 -04:00
Ray Speth
f17750e483 Make species names case-preserving instead of case-sensitive 
This improves interoperability when working with mechanisms which use differing
conventions for naming species using uppercase or lowercase.
 2016-10-13 18:40:03 -04:00
Ray Speth
4582e724ee Eliminate compiler warnings issued by Visual Studio 2015 2016-07-30 23:09:17 -04:00
Ray Speth
ac7a9bd238 Deprecate copy constructors for eventually-noncopyable objects 
The following classes (and their children) will be non-copyable and
non-assignable after Cantera 2.3:
  - ThermoPhase
  - Kinetics
  - Transport
  - Species
  - SpeciesThermoInterpType
  - MultiSpeciesThermo
  - VPSSMgr
  - PDSS
  - ResidJacEval
  - RootFind
 2016-07-29 18:57:29 -04:00