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Author SHA1 Message Date
Ray Speth
da801f4cbc [Equil] remove unused VCS_SOLVE::reportCSV 2017-08-21 21:29:09 -04:00
Ray Speth
08726b0904 [Test/Equil] Make some tests specific to the VCS solver 
These tests are expected to succeed with the VCS solver. Errors that occur in
these tests should be reported as such, rather than ending up with the unrelated
errors that would be expected from the "gibbs" solver.
 2017-08-21 21:29:09 -04:00
Ray Speth
ee323bbafc [Equil] Clean up some debug logging code 2017-08-15 19:27:26 -04:00
Ray Speth
d9418bb8fb [1D] Make all 1D-related objects noncopyable 2017-08-15 18:42:53 -04:00
Ray Speth
279c5c8556 [Reactor] Make all reactor-related objects noncopyable 2017-08-15 18:42:53 -04:00
Ray Speth
4934079d69 [Test/Transport] Move simpleTransport test to GTest suite 2017-08-15 18:42:53 -04:00
Ray Speth
7020fa72bf [Transport] Make SimpleTransport constructible without XML 2017-08-15 17:54:15 -04:00
Ray Speth
4b5af64050 [Transport] Allow construction of LTPSpecies without XML 2017-08-15 15:24:29 -04:00
Ray Speth
ea69a014a5 Add compatibility with fmt 4.0.0 2017-08-14 17:02:42 -04:00
Ray Speth
d035557531 [Thermo] Make adding undefined elements the default behavior 
(except when importing a phase from a CTI or XML input file)
 2017-08-13 23:59:49 -04:00
Ray Speth
a520f782db [Thermo] Make PDSS_SSVol contstructible wihout XML 2017-08-13 23:59:49 -04:00
Ray Speth
be8e51d217 [Thermo] Fix incorrect units in PDSS documentation 2017-08-13 23:59:49 -04:00
Ray Speth
286217d1d3 [Thermo] Fix invalid memory usage in PDSS_SSVol 2017-08-13 23:59:49 -04:00
Ray Speth
a19b2bd4cc [Thermo] Fix apparent visibility of methods of PDSS_SSVol 
Public members of the base class are still public
 2017-08-13 23:59:49 -04:00
Ray Speth
ee663c9b37 [Thermo] Fix documentation for PDSS_SSVol polynomials 
The polynomials as implemented are cubic, not quadratic or fourth order
 2017-08-13 23:59:49 -04:00
Ray Speth
822cdc7d38 [Thermo] Always use PDSS_ConstVol for constant volume standard state 
Remove the redundant (and questionable) implementation of this from the
PDSS_SSVol class. Also fix some values in PDSS_SSVol that were not updated
except in the constant volume case.
 2017-08-13 23:59:49 -04:00
Ray Speth
4c630fc592 [Thermo] Make PDSS_HKFT constructible without XML 
Also fixes PDSS_HKFT to actually make use of the units specified for each input
constant.
 2017-08-13 23:59:49 -04:00
Ray Speth
0ca788bd69 [Thermo] Look up standard entropy when adding undefined elements 2017-08-13 23:59:49 -04:00
Bryan W. Weber
c88ddce0d6 [Test/1D] Test getRefineCriteria 2017-08-09 18:46:47 -04:00
Bryan W. Weber
4b44c66182 [1D/Cython] Adds Python interface to getRefineCriteria 2017-08-09 18:46:47 -04:00
Bryan W. Weber
bce4210e1b [1D] Adds getRefineCriteria function 2017-08-09 18:46:47 -04:00
Ray Speth
572af616e7 [Thermo] Remove optional debug printing from HMWSoln 2017-08-07 21:47:10 -04:00
Ray Speth
e9f08fc58e [Thermo] Move implementation of HMWSoln into a single file 2017-08-07 21:33:02 -04:00
Ray Speth
3790115b99 [Thermo] Make HMWSolution constructible without XML 2017-08-07 21:32:15 -04:00
Ray Speth
4b69c7f265 [Thermo] Remove unused ionic radius from HMWSoln 2017-08-07 20:58:18 -04:00
Ray Speth
d07908f9c9 [Thermo] Clean up HMWSoln variables used in cutoff calculation 2017-08-07 20:58:18 -04:00
Ray Speth
1bd950fef5 [XML] Make searches for child nodes case insensitive 2017-08-07 20:58:17 -04:00
Ray Speth
6ca782030d [Thermo] Remove unused data from HMWSoln 
The model implemented does not use the weak acid / "electrolyte species type"
concept, so there is no reason to read data about this from the input file.
 2017-08-07 20:57:34 -04:00
Ray Speth
cfc3b728f5 [Thermo] Remove m_formGC and m_formPitzer switches from HMWSoln 
These switches only had one possible value, so were not actually useful.
 2017-08-07 20:57:34 -04:00
Ray Speth
e33fe6904d [Thermo] Solvent is always the first species 
No useful capabilities are provided by allowing the solvent species to vary, and
there are many places where the solvent was already implicitly assumed to be the
first species.
 2017-08-07 20:57:34 -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
c85ba586d2 [Thermo] Remove unused variable MolarityIonicVPSSTP::indexSpecialSpecies_ 2017-08-07 20:57:34 -04:00
Ray Speth
4856d1328b [Thermo] Make IonsFromNeutralVPSSTP::neutralMoleculePhase_ a shared_ptr 
Also make it non-public and add getters and setters
 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
8a4142d4bc [Python] Raise exception when setting composition with empty array 2017-08-07 15:39:13 -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
45891a2118 [CI] Use system Python 3 on Travis 2017-07-31 21:15:36 -04:00
Ray Speth
9e5da87a2a [CI] Force Travis builds to use Trusty 2017-07-31 21:15:32 -04:00
Ray Speth
3f69f6ac8a [SCons] Make issues importing NumPy easier to diagnose 2017-07-31 17:26:09 -04:00
Ray Speth
3d03795c4f [Python] Set minimum NumPy version to 1.8.1. 
Minimum set based on a regression in NumPy 1.8.0 which affects the SolutionArray
class.

This makes Trusty Tahr (14.04) the oldest supported version of Ubuntu (using the
Ubuntu-provided NumPy package).

Resolves #445.
 2017-07-30 14:39:57 -04:00
Ray Speth
d4338249fb [Thermo] Remove debug exception from Phase::entropyElement298 
Returning the special value ENTROPY298_UNKNOWN is (apparently) the expected
behavior if no actual value was provided, and should not result in an exception.
 2017-07-30 14:28:18 -04:00
Ray Speth
8d953a9424 [Python] Make Python module compatible with Cython 0.26 
Cython 0.26 unexpectedly removed automatic conversions of C++ containers to
Python containers. Explicit casting provides the old behavior.

Fixes #465
 2017-07-30 14:28:18 -04:00
Ray Speth
3676672eec [Thermo] Allow instantiation of LatticeSolidPhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
04f10972c8 [Thermo] Store sub-lattices as shared_ptr in LatticeSolidPhase 
Also eliminates undefined behavior associated with unchecked cast to
LatticePhase*, since, at least in the Li7Si3_ls.xml example file, the
sub-lattices can be represented as other ThermoPhase types,
e.g. StoichSubstance.
 2017-07-17 23:41:44 -04:00
Ray Speth
d744bd9fb8 [Thermo] Allow instantiation of LatticePhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
6bfd82e0be [Thermo] Remove unused "vacancy species" from LatticePhase 2017-07-17 23:41:44 -04:00
Ray Speth
f3ba29f0bc [Thermo] Fix default molar volume in LatticePhase 
Molar volume is the inverse of molar "site" density
 2017-07-17 23:41:44 -04:00