Diffusion SpecMiCP / ReactMiCP (kinetics) History

specmicp
kineticsd442c9ff39a30240a3d2697…

Dec 5 2014

Add EquilibriumCurve, base class to create ReactionPath model
d442c9ff39a3
·fabien on Dec 5 2014, 22:16.
add member to compute contribution to total concentration
3eec16ab89ba
·fabien on Dec 5 2014, 21:53.

Dec 3 2014

initialize gas fugacity using previous solution
49676e6dff97
·branch: adim
·fabien on Dec 3 2014, 20:34.
solve fix activity/fix fugacity problems
4492a6f8382a
·fabien on Dec 3 2014, 20:29.
add handling of fugacity in AdimensionalSystemSolution
c714d768185e
·fabien on Dec 3 2014, 20:28.
Add better handling of boundary conditions, toward the inclusion of fixed…
32144b0c32f5
·fabien on Dec 3 2014, 16:59.

Dec 2 2014

More flexible struct to choose equation type for aqueous type in the…
f5fae35bcbf9
·fabien on Dec 2 2014, 23:38.
add non fixed fugacity gas
3cd1304c75d9
·fabien on Dec 2 2014, 22:42.
add AdimensionalSystemOptions, like ReducedSystemOptions
0b629aa5b824
·fabien on Dec 2 2014, 19:47.

Dec 1 2014

add options for reduced system
96b7b4f73361
·fabien on Dec 1 2014, 17:38.

Nov 23 2014

add a method to check if there is any solid in the speciation solution
fd81222c02eb
·fabien on Nov 23 2014, 22:03.

Nov 22 2014

correct compilation error link to namespace
0d2b686c39c7
·fabien on Nov 22 2014, 19:46.
small corrections in specmicp ReducedSystem and associate
3a8861713bdf
·fabien on Nov 22 2014, 19:25.
Add AdimensionnalSystemSolutionExtractor
1449c5f7ed20
·fabien on Nov 22 2014, 19:24.

Nov 21 2014

include decimeter into computation, + better restarting guess
225e2990dde6
·fabien on Nov 21 2014, 16:48.
improve problem solver
7976b7effc36
·fabien on Nov 21 2014, 16:12.

Nov 20 2014

add solver for Adimensional system and Dissolver, to set up problem
d1998e3678d3
·fabien on Nov 20 2014, 02:41.

Nov 19 2014

rename adim into adimensional system
e2078e2d32ae
·fabien on Nov 19 2014, 16:42.
Remove unused header file in Reduced system
9192af49fe62
·fabien on Nov 19 2014, 16:24.
add support for units in adimensional system
99eb486901e6
·fabien on Nov 19 2014, 16:21.

Nov 18 2014

implementation of adimensional system and test
477470dc6bc8
·fabien on Nov 18 2014, 23:54.

Nov 16 2014

Correct/improve equilibrium data
6da64e226377
·fabien on Nov 16 2014, 19:55.

Nov 11 2014

improve kinetic system
86887f7bc2f2
·fabien on Nov 11 2014, 22:03.
add computation of total concentrations in equilibrium data
05109a387e26
·fabien on Nov 11 2014, 22:02.

Nov 7 2014

add kinetic solver - to be improved
bc9b1984b554
·fabien on Nov 7 2014, 19:07.

Oct 28 2014

start implementing kinetics solver
2f65d5a63c08
·fabien on Oct 28 2014, 20:44.

Oct 26 2014

add explicit charge conservation in ReducedSystem
bbb049d91863
·fabien on Oct 26 2014, 19:16.

Oct 22 2014

correct equilibrium_date (int -> index_t)
7135b65ac516
·fabien on Oct 22 2014, 17:43.

Oct 21 2014

lots of small corrections
7009d71a1296
·fabien on Oct 21 2014, 21:38.

Oct 10 2014

adapt reduce_system_Solver to allow minerals that can't dissolve
f42f76860daf
·fabien on Oct 10 2014, 20:07.

Oct 6 2014

delete previous files added by mistake
a70d03795fe6
·fabien on Oct 6 2014, 21:17.
update database, micpsolver and specmicp to use common.hpp
c7ac0a493911
·fabien on Oct 6 2014, 21:13.
modify equilibrium data so it uses the new common.hpp
a04acf96600a
·fabien on Oct 6 2014, 15:31.

Oct 1 2014

add scaling method in EquilibriumState
f0bae6f199e0
·fabien on Oct 1 2014, 19:34.

Sep 28 2014

update and coupling utils in SIASaturatedVariables
a68894083238
·fabien on Sep 28 2014, 20:16.

Sep 26 2014

allow the non-conservation of water in reaction_path/reduce_system
6110aa030886
·fabien on Sep 26 2014, 16:44.

Sep 21 2014

add a few methods to EquilibriumState
26456e9e2cd2
·fabien on Sep 21 2014, 21:00.
Correct bug in ionic strength computation in Reducedsystem
8a4ab92c89b3
·fabien on Sep 21 2014, 20:54.

Sep 10 2014

correction of bugs due to merging, also use new database range_* function in…
141e6db490b4
·fabien on Sep 10 2014, 03:54.
Merge branch 'reactivetransport'
fe4a3c6ffe37
·fabien on Sep 10 2014, 03:39.
remove thermodata.hpp, use DataContainer in reduced solver
8d16e3a0c811
·fabien on Sep 10 2014, 03:35.
introducing DiffusionSecondary for activity coefficient and concentration of…
f1b23f04d9ad
·fabien on Sep 10 2014, 02:12.
move and improve equation numbering for diffusion reactive transport system
e0f20360e06e
·fabien on Sep 10 2014, 02:12.

Sep 9 2014

The python interface is able to solve the first step of thermocarbo
f89b95873e65
·fabien on Sep 9 2014, 17:25.

Sep 8 2014

Starting the work on the reaction path solver
5d71ccc1da23
·fabien on Sep 8 2014, 23:29.

Sep 5 2014

reintroduce the old solver, for a ~working min solver
54f50e62ff4b
·fabien on Sep 5 2014, 19:25.
check if mineral species contribute to total concentration
b9fd53649f8f
·fabien on Sep 5 2014, 19:20.

Sep 1 2014

use the activity for the pH, not the molality
07a62349e37e
·fabien on Sep 1 2014, 16:06.

Aug 19 2014

comments and doc for reduced system solver
879414fa334f
·fabien on Aug 19 2014, 14:33.
correct and add comments EquilibriumState
510760a8471f
·fabien on Aug 19 2014, 04:37.
comment and small refactoring for ReactionPathDriver
a583a91abe36
·fabien on Aug 19 2014, 04:19.

Aug 18 2014

simplify initialisation of reaction path driver
e9f68b0250c3
·fabien on Aug 18 2014, 19:35.
change copyright
be84b355a07d
·fabien on Aug 18 2014, 16:50.
cleaning not working gasphase in reduce_system
2555d4790cc7
·fabien on Aug 18 2014, 16:23.
after a long absence, start cleaning
768489c0ad3e
·fabien on Aug 18 2014, 16:07.

Jun 20 2014

more small corrections and preparations for the gas phase
fbc3b1f9f7c0
·georget on Jun 20 2014, 16:31.

Jun 19 2014

correct wrong activity coefficients in solution when ther is inactive components
881a9cd5b582
·branch: gasphase
·georget on Jun 19 2014, 16:22.

Jun 18 2014

Use 'full' warmstart to improve computation
e4061f7461ed
·georget on Jun 18 2014, 23:04.
Make sure that the activity coefficients are computed correctly - They are not !
54afcac13afc
·georget on Jun 18 2014, 23:00.

Jun 17 2014

start implementing the fixed volume problem
9320d65b0bd7
·georget on Jun 17 2014, 22:31.
add some constants and trivial laws
4d7d50dc1a4f
·georget on Jun 17 2014, 15:47.

Jun 5 2014

everything compiles and run
b53f240bd6a4
·georget on Jun 5 2014, 20:15.
add support for molar volume of minerals
9bb9fb95bbcf
·georget on Jun 5 2014, 17:24.
add support for molar mass
bfff495f16bd
·georget on Jun 5 2014, 05:15.

Jun 4 2014

clean directory before merging branch
583c1a0f5574
·georget on Jun 4 2014, 23:59.
Improve EquilibriumState, use it in examples
35b1899b35ba
·georget on Jun 4 2014, 23:46.
add EquilibriumState to store and manage solution of equilibrium computation
36b376748b48
·georget on Jun 4 2014, 19:40.

May 20 2014

start works on kinetic
f5c48f3f547f
·georget on May 20 2014, 15:58.
compute logIAP of a mineral - maybe to simplified
1592526f1247
·georget on May 20 2014, 15:41.

May 3 2014

remove extended system and min function support in micpsolver
843229b1b8a7
·georget on May 3 2014, 22:34.
documentation
7faccfcacb59
·tag: 0.0.1
·georget on May 3 2014, 21:21.

Apr 30 2014

improve convergence ?
f55c50218084
·georget on Apr 30 2014, 20:07.
use last development in databases modules
c0c6efecc588
·georget on Apr 30 2014, 20:00.

Apr 29 2014

allow dissolution of minerals and aqueous species
07e0e8497a80
·georget on Apr 29 2014, 22:04.

Apr 18 2014

modify the restarting strategy
c69b6bbe42b8
·georget on Apr 18 2014, 23:24.
correct computation of total aquoues concentration in the case where one…
96cb0e494d88
·georget on Apr 18 2014, 23:23.

Apr 15 2014

add an option to disallow automatic restart
c361bc90119b
·georget on Apr 15 2014, 02:38.

Apr 14 2014

start working on a global algorithm for reaction path modeling
e9fae70e5055
·georget on Apr 14 2014, 19:53.
initialisation
ce5e17f2cd94
·georget on Apr 14 2014, 19:48.

Apr 11 2014

correct bugs
be6d4801e493
·georget on Apr 11 2014, 22:01.
manage options a little better
7a6b209cf0ce
·georget on Apr 11 2014, 15:47.

Apr 10 2014

Choose the NCP-function to use
99cf67ee7b3c
·georget on Apr 10 2014, 21:06.
better handling of non existing component
bebc0a28d0df
·georget on Apr 10 2014, 15:17.

Apr 9 2014

add ReactionPathDriver - able to run
98ef97febe79
·georget on Apr 9 2014, 23:12.
add a defautl constructor
d38dc8a3264e
·georget on Apr 9 2014, 23:11.
Add the class ReducedSystemSolver, interface to solve a ReducedSystem
26d44083fef7
·georget on Apr 9 2014, 21:16.
Add a method to return the list of non active components
b2b3619c1e93
·georget on Apr 9 2014, 21:13.
Thermodata may need to return the raw database
a17e5379d078
·georget on Apr 9 2014, 21:08.

Apr 8 2014

allow the desactivation of a component
0e5c208d1044
·georget on Apr 8 2014, 23:55.
add access to labels for debug
e4df9145f105
·georget on Apr 8 2014, 23:55.
a new reduced system, don't solve explicitely for secodnary aqueous…
a19cea4818a7
·georget on Apr 8 2014, 21:15.
adapt extended system to new hook_start_iteration method
918d946487c3
·georget on Apr 8 2014, 21:14.

Apr 7 2014

move specmicp to extended_system
a29e40517129
·georget on Apr 7 2014, 19:47.
be careful of numerical issue when computing loggamma
c3557baf079a
·georget on Apr 7 2014, 03:26.

Apr 6 2014

adapt thermodata interface to use database::DataContainer
5c657c42f5ad
·georget on Apr 6 2014, 20:55.

Apr 5 2014

Documentation
89f89d5696f6
·georget on Apr 5 2014, 18:21.

Apr 4 2014

ionic strength correction
97461d14639c
·georget on Apr 4 2014, 00:19.

Apr 3 2014

compute total aqueous concentration
64da59a43e81
·georget on Apr 3 2014, 20:12.

Apr 2 2014

add non ideality
1c6661f02cc4
·georget on Apr 2 2014, 16:35.

Apr 1 2014

update jacobian to use ideq
a0e44f90cac4
·georget on Apr 1 2014, 00:10.

specmicp/src/specmicpkineticsd442c9ff39a30240a3d2697…

Dec 5 2014

Dec 3 2014

Dec 2 2014

Dec 1 2014

Nov 23 2014

Nov 22 2014

Nov 21 2014

Nov 20 2014

Nov 19 2014

Nov 18 2014

Nov 16 2014

Nov 11 2014

Nov 7 2014

Oct 28 2014

Oct 26 2014

Oct 22 2014

Oct 21 2014

Oct 10 2014

Oct 6 2014

Oct 1 2014

Sep 28 2014

Sep 26 2014

Sep 21 2014

Sep 10 2014

Sep 9 2014

Sep 8 2014

Sep 5 2014

Sep 1 2014

Aug 19 2014

Aug 18 2014

Jun 20 2014

Jun 19 2014

Jun 18 2014

Jun 17 2014

Jun 5 2014

Jun 4 2014

May 20 2014

May 3 2014

Apr 30 2014

Apr 29 2014

Apr 18 2014

Apr 15 2014

Apr 14 2014

Apr 11 2014

Apr 10 2014

Apr 9 2014

Apr 8 2014

Apr 7 2014

Apr 6 2014

Apr 5 2014

Apr 4 2014

Apr 3 2014

Apr 2 2014

Apr 1 2014

specmicp/src/specmicp
kineticsd442c9ff39a30240a3d2697…