Max Luebke
c5b0ae201c
feat: make output of H(0) and O(0) optional
2024-12-20 09:21:17 +01:00
Max Lübke
6c660557fd
refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing
2024-12-04 10:34:13 +00:00
Max Lübke
45ea77ae0f
Update subproject commit in ext/iphreeqc
2024-11-07 14:22:51 +01:00
Marco De Lucia
04958194c4
Fixing rebase conflicts
2024-09-12 12:36:11 +02:00
Max Lübke
45bd7acbe1
Update subproject commit reference
2024-08-29 08:35:17 +02:00
Max Lübke
e79881d9c5
chore: Update subproject commit in ext/iphreeqc
2024-05-07 09:52:31 +00:00
Max Lübke
480dd146f4
BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine
2024-05-06 10:01:57 +00:00
Max Lübke
7ee438b667
Remove doctest submodule
2024-04-10 10:24:00 +00:00
Max Lübke
103b26a097
Refactor process to output as DataFrames
2024-04-10 10:24:00 +00:00
Max Luebke
5cc161e25e
Add inner_boundaries handling in DiffusionModule and InitialList
2024-04-05 08:31:32 +00:00
Max Luebke
38053fd4d0
Add support for missing species in init grid, which are injected (by boundary condition)
2024-04-03 14:25:04 +00:00
Max Luebke
57aaff4d69
Update iphreeqc subproject commit
2024-04-03 10:47:33 +00:00
Max Luebke
1353460c11
Update dependencies and refactor code
2024-04-02 11:41:38 +00:00
Max Luebke
76b83db4bc
Remove doctest submodule and update gitmodules
2024-04-02 10:33:56 +00:00
Max Lübke
2c51cd90ef
Update dependencies and refactor code
2024-03-28 14:23:20 +00:00
Max Lübke
0bfc95bb52
Add Basic heterogeneous diffusion functionality
2024-03-27 20:34:48 +00:00
Max Lübke
d77aad7d2e
Add file reading functionality and update script and database handling
2024-03-19 13:11:42 +00:00
Max Lübke
8d6aafbec4
Update getModuleSizes function to use new API
2024-03-19 09:48:31 +00:00
Max Luebke
60c3d7b022
Save latest changes, boundaries still missing or incomplete
2024-03-19 08:12:20 +00:00
Max Luebke
9990c12de4
Add modify_module_sizes function and modify module_sizes in InitialList class
2024-03-13 23:50:13 +01:00
Max Luebke
bcabe5bcc4
Add iphreeqc and init_r_lib submodules, and make necessary changes to CMakeLists.txt and src/initializer.cpp
2024-03-13 16:57:44 +01:00
Max Luebke
164406ff25
feat: enable interpolation without DHT lookup
2023-08-10 14:15:26 +02:00
Max Luebke
6d94141c98
chore: update doctest to version 2.4.11
2023-08-01 18:47:56 +02:00
Max Luebke
0c2597d97f
feat: introduce LookupKey and rounding schemes
...
feat: implement data clustering using PHT
feat: implement interpolation
refactor: use named vector for DHT species definition and significant digits
data: remove unusable input scripts
data: move Phreeqc database to benchmark dir
refactor: rename dolomite benchmark directory
refactor: remove DHT prop type from input script
2023-08-01 18:34:50 +02:00
Max Luebke
e988c8c6d4
fix: remove non-standard bits headers from submodules
2023-05-22 11:17:21 +02:00
Max Lübke
f9da7830f2
fix: re-enable DHT correctly
...
feat: store excess H and O instead of total values
2023-04-24 16:58:48 +02:00
Max Luebke
5492560f6c
feat: add surface module
2023-04-17 15:52:27 +02:00
Max Luebke
3fdf586e0d
BREAKING CHANGE: use dump mechanism of PhreeqcRM-GFZ to get and set
...
internal variables
feat: enables exchange
data: added exchange only benchmark
data: applied required changes to benchmarks
2023-04-17 12:37:43 +02:00
Max Luebke
e6819b59bc
BREAKING CHANGE: Introduce ChemistryModule as extension of PhreeqcRM
2023-03-07 13:44:41 +01:00
Max Lübke
c3ad9a06ca
chore: update PhreeqcRM-GFZ dependency
2023-03-03 15:51:54 +01:00
Max Luebke
1129761df3
chore: add doctest as dependency
2023-03-03 15:41:11 +01:00
Max Luebke
f7404110ab
fix: calculation of wp_sizes_vector
2023-01-24 16:11:01 +01:00
Max Luebke
689c55bf32
refactor: make Grid class a bit more generic
2023-01-23 14:57:26 +01:00
Max Luebke
ded8fbd0ae
BREAKING CHANGE: utilize PhreeqcRM and bring back old DHT bindings
2023-01-06 10:56:01 +01:00
Max Luebke
aed9cb3395
BREAKING CHANGE: substitute R bindings of Phreeqc by PhreeqcRM
2023-01-06 10:51:03 +01:00
Max Luebke
fbbefc673f
feat: Add phreeqcrm as submodule
2023-01-06 10:51:02 +01:00
Max Lübke
28b59ff6c3
BREAKING CHANGE: integrate 'tug' as diffusion module
...
It is now possible to run a simulation for one iteration in sequential
mode without the use of Rmufits.
According scripts are provided.
refactor: TransportSim renamed to DiffusionModule
refactor: parsing of R input script is now done outside of simulation
modules (except ChemSim)
2022-11-10 16:06:08 +01:00
