Cantera 2.4.0#
Published on August 24, 2018 | Full release on GitHub
Cantera 2.4.0 includes more than 380 commits to the code since 2.3.0, merges more than 70 pull requests, and closes almost 60 issues. In this release, we improved the maintainability of Cantera by removing or deprecating old, untested code, moving the website and Mixmaster to separate repositories, and automating more of the build/testing process. We also added new features to the 1-D reactor code (among other areas), including adding an ionized gas transport class and the IonFlow
and BurnerIonFlame
classes, providing better accessing to callbacks during 1-D solutions, and automatically detecting certain common failure conditions of the 1-D solver. This release of Cantera was made possible by contributions from 14 developers: @speth, @bryanwweber, @BangShiuh, @decaluwe, @wandadars, @jsantner, @arghdos, @rwest, @g3bk47, @awehrfritz, @band-a-prend, @vdevgan, @KyleLinevitchJr, and @MarcDuQuesne.
For installation and compilation instructions for Cantera 2.4.0, please see the directions on the Cantera website. In addition to Conda packages, Windows installers, and Ubuntu packages, this release also features the addition of a pre-compiled Matlab toolbox for macOS users, replacing Homebrew as the prefered method of installing Cantera for Matlab on macOS.
Thanks to a small development grant from NumFOCUS (see more about NumFOCUS below), @bryanwweber and @decaluwe reorganized and restyled the Cantera website. The website has moved to a separate repository, allowing the website content to be updated without modifications to the main Cantera source code. We also tried to make it easy for all of our users to find what they’re looking for quickly, from installation instructions and tutorials for beginners, to advanced examples and API documentation for experienced Cantera programmers. The new website also redirects all traffic to HTTPS, ensuring a secure experience for everyone.
Cantera is now officially part of NumFOCUS. NumFOCUS is a 501(c)3 nonprofit dedicated to supporting the open source scientific computing community. If you are interested in learning more about NumFOCUS, please visit their website at https://numfocus.org, or our website at https://cantera.org/community.html#donations.
Cantera 2.4.0 is the last release that will be compatible with Python 2.7. Support for Python 2.7 from the Python Software Foundation will end January 1, 2020. Given the recent release cadence of Cantera, the next major version of Cantera will probably be released very close to that date, so we have made the decision to drop Python 2.7 support for Cantera 2.5.0 and higher.
One notable change to the build requirements for Cantera 2.4.0 is that SCons 3.0.0 or higher must be used to compile the source code. This means that either Python 2 or Python 3 can be used to run SCons. In addition, there are now three options to handle building the Python interface, depending on whether the user wants to build for Python 2 or Python 3. Please check the documentation or run scons help
for more information.
Summary of changes in Cantera 2.4.0#
Bugs fixed#
Fix inconsistencies and bugs in several
ThermoPhase
derived classes, includingPDSS_IdealGas
,IonsFromNeutralVPSSTP
,PDSS_IonsFromNeutral
,PDSS_HKFT
,LatticePhase
,PDSS_SSVol
,ConstDensityThermo
, andPureFluidPhase
Preserve constant property pair when multiplying
Quantity
objectsFix using pure fluids in reactors
Add temperature dependence of rotational relaxation in transport calculations
Disable linking to external SUNDIALS libraries when building the Matlab toolbox
Changes to existing capabilities#
Allow instantiation of
ThermoPhase
derived classes without XMLset_equivalence_ratio
now supports sulfur oxidationMake all complex object types (
ThermoPhase
,Kinetics
,Transport
,Reactor
,Domain1D
, etc.) objects non-copyableDeprecate
FreeFlow
andAxiStagnFlow
classes by moving the relevant functions into theStFlow
classAllow
convertMech
function to be called multiple timesRemove the requirement for users to have Boost headers installed when building against the Cantera library
Change the options to build the Python interface, since SCons can be run by Python 3
Update GTest, fmtlib, SUNDIALS, and Eigen submodule versions
Additions#
Add ion gas transport model, and
IonFlow
andBurnerIonFlame
flame classesAdd C++ OpenMP, Non-Ideal Shock Tube, PSR/WSR, and time-dependent mass flow rate examples
Add class
AnyMap
Allow negative reaction orders
Add unity Lewis number transport model
Add electron to the built-in elements
Add
get_equivalence_ratio
function
Full Changelog#
Bugs fixed#
Thermo/Species/Elements#
Fix issues parsing composition strings with mixtures of commas, colons, and spaces (
3f6f580b
)Fix setting mass/mole fractions of phases with only a single species (
ed8de04e
)Fix test failures due to inconsistent species addition order (
11a0727d
, #433)Fix errors in entropy calculation in
PDSS_IdealGas
(dfb32f0c
)Fix and test creation of
IonsFromNeutralVPSSTP
objects (3a119381
)Fix inconsistencies in
PDSS_IonsFromNeutral
(ff46dc93
)Fix
PDSS_HKFT
initialization when only one property is given (2c3512c2
)Fix default molar volume in
LatticePhase
(f3ba29f0
)Setting the composition with an empty array raises an exception (
8a4142d4
)Fix implementation and documentation of
PDSS_SSVol
(ee663c9b
,a19b2bd4
,286217d1
,be8e51d2
)Fix definition of
ConstDensityThermo::standardConcentration
(89fded32
, #458, #490)Preserve constant property pair when multiplying
Quantity
objects (c9b0bce8
)Fix
PureFluidPhase
state data consistency (fb68cae1
,0417d31d
)
Kinetics#
Validate balance of surface sites for interface reactions (
ac533713
, #412)Reactions which are declared as duplicate but do not have the corresponding duplicate reaction are errors (
0fd2f7c4
,2678b57d
, #389)Fix use of
'scale'
and'OneWayFlow'
options inReactonPathDiagram
s (0d982c8f
,0249ce89
, #378, #424)Fix how species contributions to reaction paths are handled (
3093e6e6
,5a0fb579
,092e0074
, #377, #424)Preserve pressure units in
PLOG
reactions when converting from Chemkin to CTI format (7b7aea20
,a02753ae
, #435)Fix style arguments for reaction path diagrams (
b41038f8
, #463)Fix failures due to tolerances in some kinetics tests (
67aa9eb4
)
Transport#
0-D Reactors#
1-D Flames#
CTI/Input files#
Fix file size limit when converting CTI to CTML (
0a1257da
, #416, #430)Fix for reactions with pathologically named third bodies (
55a89106
,6d591b82
,44b24ca8
, #460)ctml_writer
is more tolerant of non-ASCII characters (0c0a38d4
)Fix writing surface reactions to the CTI file when there are no gas-phase reactions (
552ba97a
)Fix over-zealous detection of new input file sections (
f47e98a5
)Detect badly-formatted values of the 4th Troe coefficient (
bde6e054
)Suppress some output when
quiet=True
(70016b97
)Fix spurious unexpected output warnings (
fd57936b
)
Examples#
Other#
Add explicit dependencies on the
scons build
step forscons test
andscons install
(70e10632
, #432)Fix reproducibility of
add_species_sequential
test (11a0727d
, #433)Disable linking to external SUNDIALS libraries when building the Matlab toolbox (
c125878a
, #431, #456)Switch SourceForge links in the docs to point to GitHub (
d920f2eb
, #442, #455)Fix typos in documentation (
05809bb0
,fec6c34e
,35ac1acf
,af4ccaee
, #449)Easier debugging of NumPy import error messages during build (
3f69f6ac
)Use Trusty Tahr and system Python 3 on TravisCI Linux builds (
9e5da87a
,45891a21
)Remove outdated MacPorts installation instructions (
46f8ef52
, #496)Fix wrong environment variable
MATLAB_PATH
->MATLABPATH
(d86a7c17
, #501)Fix broken links in README, clarify PR template, add Gitter, add badges (
e052a44e
,8de267f2
,de3ec3d5
,0120f2fc
, #505, #506, #513)Fix installing dependencies on Appveyor (
39c41035
,0b8f0283
,b1a010e3
, #517, #529)Add update of git submodules to code checkout instructions (
66ba4b5b
)Fix notation for mixture-averaged diffusion coefficient (
df6ecb10
)Fix compiler warning about
m_Faraday_dim
(55490de8
)Fix catching exceptions when checking git commit during build (
3fac5f2b
,c8305375
)Fix display of information from errors in Python callbacks (
d3f49e74
)Clean the correct folder after building the minimal Python interface (
ff91457b
)Fix building MSI for Python 3.7 module (
af51a61a
)
Changes to existing capabilities#
Thermo/Species/Elements#
PDSS objects store their own data (
50ed3f2e
)Remove
VPSSMgr
and merge intoVPStandardStateTP
(b39537bf
, #428)Simplify aqueous phase creation in
VPStandardStateTP
(3ea2a6ca
)Allow instantiation of
ThermoPhase
derived classes without XML (86dca053
,507a3a99
,19c17d14
,db1f1af0
,5efea129
,3c771ded
,b033d44d
,31d54c3b
,95a52b2d
,f8ef4a8b
,a6ac4460
,bfdc2b9e
,f69ef446
,d744bd9f
,3676672e
,aa02d242
,e3afaf5e
,3790115b
,4c630fc5
,a520f782
)Clean up and test
RedlichKwongMFTP
implementation and remove broken “sanity checks” (ecbd819e
,dd521de2
,f9d5f16b
, #267, #436, #438)Move common PDSS functions into the the
PDSS_Nondimensional
class (574462fd
)Remove unused thermodynamics models from
ThermoFactory
(6154e1b4
)Deprecate several unused/untested classes. See the deprecation list for details. (
2b73fe24
,6d22be2a
, #267)Remove unimplemented options from
DebyeHuckel
(afafa34c
)Charge transfer reactions can be set for
surface_reaction
s, not justedge_reaction
s (51f419fb
, #439)Remove unused members from some thermo classes (
4818c873
,6bfd82e0
,90d18dd3
,c85ba586
,cfc3b728
,6ca78203
,d07908f9
,4b69c7f2
,572af616
)Store several class properties as
shared_ptr
s (04f10972
,4856d132
)Remove debug exception from
Phase::entropyElement298
(d4338249
, #467)Explicitly assume that the solvent species is always the first species in the phase (
e33fe690
)Move implementation of
HMWSoln
to a single file (e9f08fc5
)Try to look up standard entropy when adding undefined elements (
0ca788bd
)Always use
PDSS_ConstVol
for constant volume standard state and remove the implementation fromPDSS_SSVol
(822cdc7d
)Make adding undefined elements the default behavior (
d0355575
)set_equivalence_ratio
now supports sulfur oxidation (48eaedbb
,acbd65d1
,aac8eb92
, #474)Relax warning threshold for heat capacity discontinuities (
a68c048b
)
Equilibrium Solvers#
Various clean ups, refactoring, and simplifications to the VCS solver (
ee323bba
,08726b09
,da801f4c
,8522095d
,bba0d8ed
,1eebd3ef
,da3ba359
,4e53c893
,7eb939dc
,739d4e48
)Improve control of logging in the
ChemEquil
solver (5b4a977d
)Don’t use saved element potentials as an initial guess and deprecate getter/setter methods (
74167cc3
,3c978cdf
, #538)
Transport#
0-D Reactors#
Make all reactor-related objects non-copyable (
d9418bb8
)
1-D Flames#
CTI/XML/Input Files#
Examples/Samples#
Remove verbose output from f77 demo wrapper (
172e9ffe
)
Documentation#
Note requirement to use
modifySpecies
andmodifyReaction
(4b4128ae
, #394, #542)Clarify the values returned by
getFwdRateConstants
(831b92da
)Move most content from the old documentation to the new website (
7b6d04c3
,cc9c8e56
,71072c43
,e81cac95
,e7f346cd
,7a69386b
,d57f1d14
,b68a87d6
,21db5d84
,30527012
,2a7aed89
,e8d28b0e
,dbc3df16
,2f3a0122
,9670c5da
,3fae1c1a
,4ea9d35a
,54946368
,d2252037
,c28bc023
,d33e67c3
,7e1b6a14
,33840414
,0d559778
,b84d3e3f
,053267e2
,1864e8fd
,5f556acd
,045f3d37
,1ca6c5eb
,323c7370
, #544)
Other#
Move MixMaster into a separate repository (
886d7b7c
)Propagation of environment variables in SCons is more sensible (
e5edc319
,3c82c3a6
,eae9250f
,66998a5a
)Print error messages from and pass flags to GTest (
fca22d94
,461b63e4
)Remove the requirement for clients to have Boost headers installed when building against the Cantera library (
713b9cc2
,f8d18322
,686250e5
,87a7deb3
,83ffd844
, #480)Remove
HAS_NO_PYTHON
configuration variable (16fd1831
, #483)Change the options to build the Python interface, since SCons can be run by Python 3 (
94ea9b58
,2bc4d09d
,6ca67b48
,11943bbc
,7054a7bb
,f824b20f
,43b42e99
,c233ddcd
,9f4590bc
,9c9ee9e9
,5d599bb6
,4e6af27e
,3e39a0bc
, #483, #486, #488)Check for 3to2 during build by importing the library, rather than running a script (
77ee76c5
, #483)Use
std::sort
to eliminate need forvcs_optMax
(07eed363
)Google Test suite can be disabled entirely (
fb4a36b1
,9bad3545
,333d388f
, #535)Improve behavior of Matlab test suite (
bdaabc04
,677efd82
,b5b542d1
)
Additions#
Thermo/Species/Elements#
Allow synonyms for
Factory
model names (c28ca48c
)Identify unspecified electrochemical reactions (
04be9888
, #452)Make activity coefficients and activities available (
a5b0bdf6
)Add regression tests for some thermo classes (
338b2169
)Create a default constructor for PDSS objects and avoid unnecessary arguments in the initializers (
04cac2b2
)Show values in
setDensity
/setTemperature
exceptions (ebc478f8
)Add Cython function to access species viscosity (
cc93ce62
, #527)Add
newSubstance
method to create pure fluid objects by name (62c67e4a
)Allow
surface_reaction
s (not justedge_reaction
s) to be charge transfer reactions (51f419fb
, #439)
Transport#
1-D Flames#
Add access to current solution residuals (
6a52908d
)Allow user to pass the locations where temperature is set during flame initialization (
2a38b0a7
, #447)Add ability to simulate ionized flames using the
IonFlow
andBurnerIonFlame
classes (3b12c6d6
,e2f718c6
,9dd0134e
,6b6d758f
,1057d207
,1be83743
,a8cbfd2c
,2472e080
,a99004d8
,24940aee
,c3ba2642
,a5762ea6
,ac8612f3
, #441, #471, #546, #548)Add function to get the refine criteria used in a flame (
bce4210e
,4b44c661
,c88ddce0
, #469)Add a more general
CounterFlowDiffusionFlame
to Matlab, replacingnpflame_init
(43bd96b5
,c092484f
, #450)Allow access to and disabling of callbacks for 1-D problems (
4b352751
,7a314d31
, #489)Automatically detect when the domain width is too narrow or the flame has blown off the burner (
dfd4b7e6
,7eb4eaa1
,4911539b
, #489)Add
BurnerIonFlame
class (25278695
,5082a212
,ee633f3e
,16624986
, #548)
CTI/Input files#
Allow negative reaction orders (
8f02c777
,4771874c
,501b5fd1
, #485)Add support for parsing species with specific site occupancies (
89bca5fc
, #444)Improve error message reporting during failed
ck2cti
conversions (4b5a37a3
,9c3b500e
,4affcd1e
,411be3e6
, #497)Allow
convertMech
function to be called multiple times (277aa0b9
, #528, #536)
Other#
Building now supports SCons 3.0.0 and Python 3 running SCons (
7d0bc714
,684262e9
, #477, #478, #481)Allow building and testing with msvc-12.0 (
e921cb89
,6844e527
, #479)Add
setup_cantera.csh
for use with csh/tcsh (4a4886f6
, #453)Add conda GCC compilers to the check for C compilers during building (
07409dea
, #486)Many documentation updates related to Cantera joining NumFOCUS (
e846505f
,e6b4761c
,af4a78dd
,ec5aecd3
,419a09c4
,581cfb7c
,8caf5e5a
,977a1c77
,0d20b505
,c78a11b3
,2abc57e2
,05fa4df3
,8195403f
,1a394a34
,c29fbc80
,66597b72
,a0ac2b0c
, #502)Add support for SUNDIALS 3.0.0 and 3.1.0 (
50a3fecb
,9c50f752
,82c959d3
,322b1fc3
, #503)Upgrade Eigen submodule to 3.3.4 (
20f891f1
)Add links to old versions of the documentation (
b26dc65c
)Upgrade
fmtlib
submodule to 5.0.0 (6b3c912e
,99d4972e
,3be3f7da
,e42b952a
,51d0d43a
,309871ae
,dab73901
, #540)