specmicp/src
master35b1899b35baead40402b2d…

Jun 4 2014

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.

Jun 3 2014

correct bug in database - allow selection of components
063a9f5832a7
·georget on Jun 3 2014, 16:05.

Jun 2 2014

adaptative step for embedded runge kutta
f41982d51b13
·georget on Jun 2 2014, 19:07.

May 29 2014

change template parameter - less confusing
0c026352549a
·georget on May 29 2014, 21:46.
add support for DormandPrince method
563cc0253cc5
·georget on May 29 2014, 21:09.
start inplementing ode integrator
f71ccdc1dc33
·georget on May 29 2014, 20:09.

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 16 2014

also select the correct minerals governed by kinetics
e25bc4143ef5
·georget on May 16 2014, 19:57.

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.

May 1 2014

add test when reading database, check for consistency of charges
6e931682987f
·georget on May 1 2014, 00:19.

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.
Add database module to keep only some minerals in equilibrium computation
68d4d285bf5e
·georget on Apr 30 2014, 19:59.
add base class for database modules
fe85b199d55b
·georget on Apr 30 2014, 17:44.

Apr 29 2014

allow dissolution of minerals and aqueous species
07e0e8497a80
·georget on Apr 29 2014, 22:04.
add support for kinetically governed minerals
2c2e886f02ce
·georget on Apr 29 2014, 21:29.
add min-FB linesearch arlgorithm - does not work
98612e6c3e19
·georget on Apr 29 2014, 19:54.

Apr 25 2014

Prepare the new min micpsolver
9ae71fb529cc
·georget on Apr 25 2014, 18:44.

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.
use the max_factorization option in the no_Scaling solution
a5a27e272923
·georget on Apr 18 2014, 23:21.

Apr 15 2014

reduce number of variables to the active set when the min function is used
3f9089b77fc2
·georget on Apr 15 2014, 02:40.
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.
initialize variables
cfc0b7deec27
·georget on Apr 14 2014, 19:45.

Apr 12 2014

add 2 performance object together
89b65baa7e9a
·georget on Apr 12 2014, 17:55.

Apr 11 2014

easier way to change a basis
4c6dfeae96da
·georget on Apr 11 2014, 22:49.
correct bug, enhance errors
3e40c915ae53
·georget on Apr 11 2014, 22:01.
correct bugs
be6d4801e493
·georget on Apr 11 2014, 22:01.
also select aqueous parameters
2ceac1e74674
·georget on Apr 11 2014, 22:01.
manage options a little better
7a6b209cf0ce
·georget on Apr 11 2014, 15:47.
add options to limit the number of factorization step
a14a8bf5ce2c
·georget on Apr 11 2014, 15:45.

Apr 10 2014

Choose the NCP-function to use
99cf67ee7b3c
·georget on Apr 10 2014, 21:06.
add support for using min as a NCP-function
a8ca288cc7f5
·georget on Apr 10 2014, 20:49.
works but slow
16a46eb4411f
·georget on Apr 10 2014, 16:24.
better handling of non existing component
bebc0a28d0df
·georget on Apr 10 2014, 15:17.
correction of perturbation and detection of stationary point (issue #3)
b75af9fe6fdc
·georget on Apr 10 2014, 15:13.
move canonicalization and basis_switching to their own class, Database call…
2a2c40048cee
·georget on Apr 10 2014, 00:16.
database : add invalid_database exception, move definition of exceptions in…
5d310946ccfe
·georget on Apr 10 2014, 00:13.

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.
change default value, best for our problems
9e86c2755aa3
·georget on Apr 9 2014, 23:10.
different way to initialize a database
bf4aba0306f5
·georget on Apr 9 2014, 23:09.
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.
Database can now remove some components (and the corresponding species) from…
cc06c8c7b905
·georget on Apr 9 2014, 21:10.
Thermodata may need to return the raw database
a17e5379d078
·georget on Apr 9 2014, 21:08.
Set options in bulk
fac9d726710f
·georget on Apr 9 2014, 21:07.
optimize reformulation of jacobian
3001d89b9660
·georget on Apr 9 2014, 20:55.
separate struct and enum used by MiCPSolver in a different header
50a966577063
·georget on Apr 9 2014, 20:08.
database selector - remove components from the basis
a293c41b2539
·georget on Apr 9 2014, 16:55.

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.
improve convergence, tune linesearch to accept a max lambda
c344ec429965
·georget on Apr 8 2014, 21:13.

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.
correct initialization of param_aq
fb498d62c46c
·georget on Apr 7 2014, 03:24.
Documentations : citations and update
c551311e303e
·georget on Apr 7 2014, 00:55.

Apr 6 2014

adapt thermodata interface to use database::DataContainer
5c657c42f5ad
·georget on Apr 6 2014, 20:55.
add database management - reducing to canonical form and swap basis
4d14a2cc5b7e
·georget on Apr 6 2014, 20:55.
change name reader; allow non canonical form in database
d1005cb9e234
·georget on Apr 6 2014, 20:55.

Apr 5 2014

add database
0ee505a85b4c
·georget on Apr 5 2014, 20:54.
Documentation
89f89d5696f6
·georget on Apr 5 2014, 18:21.
performance checker
ea53ab775553
·georget on Apr 5 2014, 02:45.
add logging in micpsolver
f62817d016a8
·georget on Apr 5 2014, 00:28.

Apr 4 2014

logger
dcc601639650
·georget on Apr 4 2014, 23:49.
ionic strength correction
97461d14639c
·georget on Apr 4 2014, 00:19.

Apr 3 2014

add several options
337c8aa07602
·georget on Apr 3 2014, 21:44.
compute total aqueous concentration
64da59a43e81
·georget on Apr 3 2014, 20:12.
improve searchdirection computation
9de60e139add
·georget on Apr 3 2014, 20:10.
add a few options
d4fa9f6e9745
·georget on Apr 3 2014, 15:53.
remove one unnecessary call
ce819d971faf
·georget on Apr 3 2014, 15:53.

Apr 2 2014

add non ideality
1c6661f02cc4
·georget on Apr 2 2014, 16:35.
improve convergence, correct bug in derivative of FB function
36570a50607b
·georget on Apr 2 2014, 16:33.

Apr 1 2014

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

Mar 31 2014

specmicp is working
95e61d98ac11
·georget on Mar 31 2014, 23:53.
correct initialization error in unit vector, add kojima test
761f64c2833a
·georget on Mar 31 2014, 23:51.
debuuuuuuuuuuuuuuuuuuuug
8485d7b99b9e
·georget on Mar 31 2014, 19:09.

Mar 26 2014

start work on specmicp
76b655f10c49
·georget on Mar 26 2014, 23:34.
improve convergence
f8856335eb20
·georget on Mar 26 2014, 23:33.
grad_phi is jacaob^T*phi
ad78c000464b
·georget on Mar 26 2014, 22:23.
every micp test passes
4d5603b737a9
·georget on Mar 26 2014, 20:54.
non monotone linesearch, mitigates the merit fucntion from crashing
c9e06711aff7
·georget on Mar 26 2014, 04:46.
crashing wasn't working, forgot reference
0f78ecc6f45a
·georget on Mar 26 2014, 04:05.
improving convergence
7f13d090d6a1
·georget on Mar 26 2014, 03:51.
micpsolver almost working
bcec4af7755f
·georget on Mar 26 2014, 00:23.

Mar 25 2014

implementation of MiCPsolver continue
19b2506fec1c
·georget on Mar 25 2014, 20:49.
start work on micp solver
d9b77d2dcb0a
·georget on Mar 25 2014, 19:07.
first commit - start work on MiCP solver
aa99981ed3b1
·georget on Mar 25 2014, 17:24.

specmicp/srcmaster35b1899b35baead40402b2d…

Jun 4 2014

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Mar 25 2014

specmicp/src
master35b1899b35baead40402b2d…