research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
7235 commits 2 branches 16 tags 37 MiB
Commit graph

421 commits

Author SHA1 Message Date
Ingmar Schoegl
719cb3d2b7 [Data] remove zero T2 value from TROE 2019-11-10 22:56:20 -05:00
Ingmar Schoegl
e2bfba328c [Kinetics] deprecate magic numbers for falloff reactions 2019-11-08 15:18:26 -05:00
Ingmar Schoegl
2a9554c134 [Base] consolidate shared_ptr access in Solution 2019-11-08 15:12:36 -05:00
Ingmar Schoegl
40ae5b5fb5 [Base] implement initialization of C++ Solution from input files 
- implement constructor that loads ThermoPhase, Kinetics, and Transport
from input files (wrapping factory class methods)
- logic for selection of transport manager follows Python object
- add convenience methods to type-cast frequently used classes
 2019-11-08 15:12:36 -05:00
Bryan W. Weber
55fe2233b1 [Thermo/YAML] Rename water-IAPWS95 to liquid-water-IAPWS95 
The water-IAPWS95 instantiates either WaterSSTP or PDSS_water objects,
both of which are intended for liquid phases only. Clarify the phase
name to liquid-water-IAPWS95 to allow a future phase that could
represent the full liquid<->vapor phase space.
 2019-10-06 16:45:21 -04:00
Ingmar Schoegl
717635d3e6 Add case-sensitive/lowercase logic to Phase::species 
Further:
* revert unit tests to previous species definitions (some case mis-matches)
* remove non-essential comments
* opt to maintain case-sensitive species maps with lowercase as fallback
 2019-09-23 21:53:06 -04:00
Ingmar Schoegl
76dd997692 [Thermo] update unit tests to handle case sensitive species names 2019-09-23 21:53:06 -04:00
Bryan W. Weber
ded50547f9 Update test results changed by constants and elements 
Update reference values and blessed files in regression tests.
 2019-08-09 15:15:30 -04:00
Bryan W. Weber
1e2a9f23a3
[Test] Avoid using path in source tree in tests 
The relative path that is eliminated here relied on being in the source
directory structure, breaking tests of the installed Cython interface
 2019-06-29 17:02:41 -04:00
Ray Speth
dced8fbcad [Test] Make testing of deprecated methods possible 
Fatal deprecation warnings are useful for identifying inadvertent use of
deprecated features. However, we still want to retain tests of deprecated
features until those features are removed.
 2019-06-25 22:30:59 -04:00
Ray Speth
df5a3ae08f [Test] Fix inadvertent reset of "fatal deprecation warnings" flag 
Calling appdelete() to erase the input file cache also resets the value of
Application::m_fatal_deprecation_warnings to false.
 2019-06-25 22:30:59 -04:00
Ray Speth
44c5094bb2 [Input] Implement 'skip-undeclared-third-bodies' option in YAML format 2019-06-25 22:30:59 -04:00
Ray Speth
b77f368ead [Input] Instantiate BinarySolutionTabulatedThermo from YAML 2019-06-25 22:30:59 -04:00
Ray Speth
8eb52a7afb [Input] Create ElectrochemicalReaction objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
672b55a72f Add AnyValue::getMapWhere function 2019-06-25 22:30:59 -04:00
Ray Speth
b1273301cc [Input] Create Metal objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
088e0031fd [Input] Create LatticePhase and LatticeSolidPhase from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
f1937bfada [Input] Create IdealSolidSolnPhase objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
3011374ff6 [Input] Create ConstDensityThermo objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
ecc1cf0db2 [Input] Create PureFluid objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
9e98aef969 [Input] Create RedlichKwongMFTP objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
0d1196bd46 [Input] Create InterfaceKinetics and InterfaceReaction objects from YAML 2019-06-25 22:30:59 -04:00
Ray Speth
b0209bdf37 [Input] Store additional reaction data in 'input' map 2019-06-25 22:30:59 -04:00
Ray Speth
26bd71af53 [Input] Create Surface and Edge phases from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
fd088889cd [Transport] Add tests based on YAML input files 2019-06-25 22:30:59 -04:00
Ray Speth
48a32ae8bf [Thermo] Enable creation of ThermoPhase objects from YAML file names 2019-06-25 22:30:59 -04:00
Ray Speth
45d5099979 Create PDSS_HKFT objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
3028c14a10 Improve setting of default energy and pressure units 
Only treat activation energies as a special case, rather than all molar
energies. Units of activation energy can be set either explicitly or by setting
units for energy and quantity. Only the case where activation energies are given
as temperatures needs to be specified explicitly.

Allow setting of default energy units, which allows calories to be used.

Also add dyn/cm^2 as an option for pressure units.
 2019-06-25 22:30:59 -04:00
Ray Speth
56612115f3 [Input] Create HMWSoln objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
7d964dae47 [Input] Create MaskellSolidSoln objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
d8a1337933 [Input] Create RedlichKister objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
72d345619f [Input] Create PDSS_SSVol objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
1e8b8b538c [Input] Create IdealGasVPSS and PDSS_IdealGas objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
a3024d7699 [Input] Create IonsFromNeutral objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
8b47274765 [Input] Create DebyeHuckel and PDSS_Water objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
07aadbce6c [Test] Add more checks to DebyeHuckel.fromScratch 
Change species molar volumes to match DH_NaCl_bdotak.xml
 2019-06-25 22:30:59 -04:00
Ray Speth
e7c6495ec7 [Input] Create IdealMolalSoln objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
1bdbf2a010 [Input] Create Margules and PDSS_ConstVol objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
6dac1b0409 [Input] Allow mapping for Arrhenius parameters, and use this as the default 
Pressure-dependent Arrhenius reactions now use a list of mappings instead
of a more complicated nested list structure.
 2019-06-25 22:30:59 -04:00
Ray Speth
fdfbc58a1e [Input] Search current directory for referenced YAML input files 2019-06-25 22:30:59 -04:00
Ray Speth
2c58dd78c6 [Input] Create FixedChemPot objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
d7734e3f19 [Input] Allow "=" as a delimiter for reversible reactions in YAML 2019-06-25 22:30:59 -04:00
Ray Speth
cae5c498ca [Input] Create WaterSSTP objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
98a9566fc4 [Input] Create StoichSubstance objects from YAML definitions 
The (fixed) density is now read from the species definition, rather than the
phase definition.
 2019-06-25 22:30:59 -04:00
Ray Speth
f0dc990764 Create a complete Kinetics object from a YAML input file 2019-06-25 22:30:59 -04:00
Ray Speth
f4d45f8a85 Create a complete ThermoPhase object from a YAML input file 2019-06-25 22:30:59 -04:00
Ray Speth
c8b737035d [Thermo] Add method for setting the state using an AnyMap 
Analogous to ThermoPhase::setStateFromXML, but more flexible
 2019-06-25 22:30:59 -04:00
Ray Speth
7d3488a973 Add AnyMap.keys_str function 2019-06-25 22:30:59 -04:00
Ray Speth
a32e32b7d7 Remove AnyMap traversal using "/" as a path delimiter 
This feature was unused, and interfered with the use of "/" as a delimiter
for YAML keys indicating keys in other input files.
 2019-06-25 22:30:59 -04:00
Ray Speth
71bf44d11f [Input] Parse YAML entries for Species objects 2019-06-25 22:30:59 -04:00