specmicp/srcreactmicp/unsaturated
specmicp/src
reactmicp/unsaturated
History Graph
History Graph
Commit | Author | Details | Committed | |||
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881a9cd5b582 | georget | correct wrong activity coefficients in solution when ther is inactive components | Jun 19 2014 | |||
e4061f7461ed | georget | Use 'full' warmstart to improve computation | Jun 18 2014 | |||
54afcac13afc | georget | Make sure that the activity coefficients are computed correctly - They are not ! | Jun 18 2014 | |||
9320d65b0bd7 | georget | start implementing the fixed volume problem | Jun 17 2014 | |||
191e81a7b47a | georget | separate common laws, constant and unit conversion in their own files | Jun 17 2014 | |||
4d7d50dc1a4f | georget | add some constants and trivial laws | Jun 17 2014 | |||
392b50f45f16 | georget | start support of gas phase in database | Jun 16 2014 | |||
2fba35c488d9 | georget | correct initialization of eigen solver - valgrind output is now ok | Jun 16 2014 | |||
f5ff5181ce69 | georget | add source file for data_container... | Jun 5 2014 | |||
b53f240bd6a4 | georget | everything compiles and run | Jun 5 2014 | |||
9bb9fb95bbcf | georget | add support for molar volume of minerals | Jun 5 2014 | |||
bfff495f16bd | georget | add support for molar mass | Jun 5 2014 | |||
583c1a0f5574 | georget | clean directory before merging branch | Jun 4 2014 | |||
35b1899b35ba | georget | Improve EquilibriumState, use it in examples | Jun 4 2014 | |||
36b376748b48 | georget | add EquilibriumState to store and manage solution of equilibrium computation | Jun 4 2014 | |||
063a9f5832a7 | georget | correct bug in database - allow selection of components | Jun 3 2014 | |||
f41982d51b13 | georget | adaptative step for embedded runge kutta | Jun 2 2014 | |||
0c026352549a | georget | change template parameter - less confusing | May 29 2014 | |||
563cc0253cc5 | georget | add support for DormandPrince method | May 29 2014 | |||
f71ccdc1dc33 | georget | start inplementing ode integrator | May 29 2014 | |||
f5c48f3f547f | georget | start works on kinetic | May 20 2014 | |||
1592526f1247 | georget | compute logIAP of a mineral - maybe to simplified | May 20 2014 | |||
e25bc4143ef5 | georget | also select the correct minerals governed by kinetics | May 16 2014 | |||
843229b1b8a7 | georget | remove extended system and min function support in micpsolver | May 3 2014 | |||
7faccfcacb59 | georget | documentation | May 3 2014 | |||
6e931682987f | georget | add test when reading database, check for consistency of charges | May 1 2014 | |||
f55c50218084 | georget | improve convergence ? | Apr 30 2014 | |||
c0c6efecc588 | georget | use last development in databases modules | Apr 30 2014 | |||
68d4d285bf5e | georget | Add database module to keep only some minerals in equilibrium computation | Apr 30 2014 | |||
fe85b199d55b | georget | add base class for database modules | Apr 30 2014 | |||
07e0e8497a80 | georget | allow dissolution of minerals and aqueous species | Apr 29 2014 | |||
2c2e886f02ce | georget | add support for kinetically governed minerals | Apr 29 2014 | |||
98612e6c3e19 | georget | add min-FB linesearch arlgorithm - does not work | Apr 29 2014 | |||
9ae71fb529cc | georget | Prepare the new min micpsolver | Apr 25 2014 | |||
c69b6bbe42b8 | georget | modify the restarting strategy | Apr 18 2014 | |||
96cb0e494d88 | georget | correct computation of total aquoues concentration in the case where one… | Apr 18 2014 | |||
a5a27e272923 | georget | use the max_factorization option in the no_Scaling solution | Apr 18 2014 | |||
3f9089b77fc2 | georget | reduce number of variables to the active set when the min function is used | Apr 15 2014 | |||
c361bc90119b | georget | add an option to disallow automatic restart | Apr 15 2014 | |||
e9fae70e5055 | georget | start working on a global algorithm for reaction path modeling | Apr 14 2014 | |||
ce5e17f2cd94 | georget | initialisation | Apr 14 2014 | |||
cfc0b7deec27 | georget | initialize variables | Apr 14 2014 | |||
89b65baa7e9a | georget | add 2 performance object together | Apr 12 2014 | |||
4c6dfeae96da | georget | easier way to change a basis | Apr 11 2014 | |||
3e40c915ae53 | georget | correct bug, enhance errors | Apr 11 2014 | |||
be6d4801e493 | georget | correct bugs | Apr 11 2014 | |||
2ceac1e74674 | georget | also select aqueous parameters | Apr 11 2014 | |||
7a6b209cf0ce | georget | manage options a little better | Apr 11 2014 | |||
a14a8bf5ce2c | georget | add options to limit the number of factorization step | Apr 11 2014 | |||
99cf67ee7b3c | georget | Choose the NCP-function to use | Apr 10 2014 | |||
a8ca288cc7f5 | georget | add support for using min as a NCP-function | Apr 10 2014 | |||
16a46eb4411f | georget | works but slow | Apr 10 2014 | |||
bebc0a28d0df | georget | better handling of non existing component | Apr 10 2014 | |||
b75af9fe6fdc | georget | correction of perturbation and detection of stationary point (issue #3) | Apr 10 2014 | |||
2a2c40048cee | georget | move canonicalization and basis_switching to their own class, Database call… | Apr 10 2014 | |||
5d310946ccfe | georget | database : add invalid_database exception, move definition of exceptions in… | Apr 10 2014 | |||
98ef97febe79 | georget | add ReactionPathDriver - able to run | Apr 9 2014 | |||
d38dc8a3264e | georget | add a defautl constructor | Apr 9 2014 | |||
9e86c2755aa3 | georget | change default value, best for our problems | Apr 9 2014 | |||
bf4aba0306f5 | georget | different way to initialize a database | Apr 9 2014 | |||
26d44083fef7 | georget | Add the class ReducedSystemSolver, interface to solve a ReducedSystem | Apr 9 2014 | |||
b2b3619c1e93 | georget | Add a method to return the list of non active components | Apr 9 2014 | |||
cc06c8c7b905 | georget | Database can now remove some components (and the corresponding species) from… | Apr 9 2014 | |||
a17e5379d078 | georget | Thermodata may need to return the raw database | Apr 9 2014 | |||
fac9d726710f | georget | Set options in bulk | Apr 9 2014 | |||
3001d89b9660 | georget | optimize reformulation of jacobian | Apr 9 2014 | |||
50a966577063 | georget | separate struct and enum used by MiCPSolver in a different header | Apr 9 2014 | |||
a293c41b2539 | georget | database selector - remove components from the basis | Apr 9 2014 | |||
0e5c208d1044 | georget | allow the desactivation of a component | Apr 8 2014 | |||
e4df9145f105 | georget | add access to labels for debug | Apr 8 2014 | |||
a19cea4818a7 | georget | a new reduced system, don't solve explicitely for secodnary aqueous… | Apr 8 2014 | |||
918d946487c3 | georget | adapt extended system to new hook_start_iteration method | Apr 8 2014 | |||
c344ec429965 | georget | improve convergence, tune linesearch to accept a max lambda | Apr 8 2014 | |||
a29e40517129 | georget | move specmicp to extended_system | Apr 7 2014 | |||
c3557baf079a | georget | be careful of numerical issue when computing loggamma | Apr 7 2014 | |||
fb498d62c46c | georget | correct initialization of param_aq | Apr 7 2014 | |||
c551311e303e | georget | Documentations : citations and update | Apr 7 2014 | |||
5c657c42f5ad | georget | adapt thermodata interface to use database::DataContainer | Apr 6 2014 | |||
4d14a2cc5b7e | georget | add database management - reducing to canonical form and swap basis | Apr 6 2014 | |||
d1005cb9e234 | georget | change name reader; allow non canonical form in database | Apr 6 2014 | |||
0ee505a85b4c | georget | add database | Apr 5 2014 | |||
89f89d5696f6 | georget | Documentation | Apr 5 2014 | |||
ea53ab775553 | georget | performance checker | Apr 5 2014 | |||
f62817d016a8 | georget | add logging in micpsolver | Apr 5 2014 | |||
dcc601639650 | georget | logger | Apr 4 2014 | |||
97461d14639c | georget | ionic strength correction | Apr 4 2014 | |||
337c8aa07602 | georget | add several options | Apr 3 2014 | |||
64da59a43e81 | georget | compute total aqueous concentration | Apr 3 2014 | |||
9de60e139add | georget | improve searchdirection computation | Apr 3 2014 | |||
d4fa9f6e9745 | georget | add a few options | Apr 3 2014 | |||
ce819d971faf | georget | remove one unnecessary call | Apr 3 2014 | |||
1c6661f02cc4 | georget | add non ideality | Apr 2 2014 | |||
36570a50607b | georget | improve convergence, correct bug in derivative of FB function | Apr 2 2014 | |||
a0e44f90cac4 | georget | update jacobian to use ideq | Apr 1 2014 | |||
95e61d98ac11 | georget | specmicp is working | Mar 31 2014 | |||
761f64c2833a | georget | correct initialization error in unit vector, add kojima test | Mar 31 2014 | |||
8485d7b99b9e | georget | debuuuuuuuuuuuuuuuuuuuug | Mar 31 2014 | |||
76b655f10c49 | georget | start work on specmicp | Mar 26 2014 | |||
f8856335eb20 | georget | improve convergence | Mar 26 2014 | |||
ad78c000464b | georget | grad_phi is jacaob^T*phi | Mar 26 2014 |
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