Marco De Lucia
a714211560
Less and more informative stdout messages
2024-12-13 12:14:55 +01:00
Marco De Lucia
18725bf87d
Added qs2 as new default format
2024-12-13 12:14:55 +01:00
Max Lübke
9650e59115
Update subproject commit in ext/iphreeqc
2024-11-07 14:22:51 +01:00
Max Luebke
57d05f5c76
fix: Corrected log10 calculation in master_iteration_end function
2024-09-16 12:05:19 +02:00
Marco De Lucia
c39d40dc45
fixing stuff and adding comments
2024-09-12 12:36:40 +02:00
Marco De Lucia
4090c0a78f
feat: fast serialization/storage using qs package via --qs flag
2024-09-12 11:39:44 +02:00
hans
b125016dab
Fix: merge issues
2024-06-05 16:43:33 +02:00
Marco De Lucia
d00369def7
MDL: some fixes and some more output to make AI run
2024-05-30 11:32:08 +02:00
hans
a55a7ae095
feat: Add AI Surrogate functions to V.03
2024-05-27 09:09:01 +02:00
Max Lübke
546f6fadbe
Refactor R_lib/kin_r_library.R to use setup$maxiter instead of iter for calculating max digits
2024-04-10 10:24:00 +00:00
Max Lübke
32f7f5af70
Refactor process to output as DataFrames
2024-04-10 10:24:00 +00:00
Max Luebke
830e139122
Refactor Field.cpp to use Rcpp DataFrame for conversion to SEXP
2024-04-08 20:31:36 +00:00
Max Luebke
fb62fd5a7f
Refactor code for grid creation and result storage
2024-04-08 11:27:06 +00:00
Max Luebke
e891774d6c
Refactor code for grid creation and result storage
2024-04-04 09:27:52 +00:00
Max Luebke
6d7666abbc
Refactor R functions and how they are called
2024-04-03 21:03:10 +00:00
Max Luebke
0cf6d65128
Add parallel grid creation function and update pqc_to_grid function
2024-04-03 14:25:04 +00:00
Max Luebke
dc3502685c
Add support for missing species in init grid, which are injected (by boundary condition)
2024-04-03 14:25:04 +00:00
Max Luebke
f2e8f6023d
Update iteration end message in kin_r_library.R
2024-04-02 14:37:20 +00:00
Max Luebke
53f68a2e56
Remove unnecessary includes and update function signature
2024-04-02 09:16:58 +00:00
Max Lübke
38a631f0ab
Add Basic heterogeneous diffusion functionality
2024-03-27 20:34:48 +00:00
Max Lübke
bbeff06083
Add resolvePqcBound function and refactor parseBoundaries2D function
2024-03-19 15:37:29 +00:00
Max Lübke
822e069492
Refactor pqc_to_grid function to use matrix instead of data.table
2024-03-19 09:47:40 +00:00
Max Luebke
f832a9e0db
Save latest changes, boundaries still missing or incomplete
2024-03-19 08:12:20 +00:00
Max Luebke
87de816f93
Add modify_module_sizes function and modify module_sizes in InitialList class
2024-03-13 23:50:13 +01:00
Max Luebke
3380eb4a8f
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 Lübke
1c170d687b
Merge remote-tracking branch 'origin/main' into v0.x
2024-03-06 13:36:36 +00:00
Max Lübke
263f23534d
Remove R_lib subdirectory from CMakeLists.txt
2024-03-06 12:24:07 +00:00
Marco De Lucia
b961c26a85
testing staged changes
2023-08-17 14:29:09 +02:00
Max Luebke
999ecac139
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
2469e0fa23
refactor: remove DHT prop type from input script
2023-07-21 17:24:25 +02:00
Max Luebke
0222aa8a72
fix: check of existence of objects in R setup list
2023-01-24 16:46:18 +01:00
Max Luebke
d15c84af58
R: enable control of output after each iteration
2023-01-24 16:11:03 +01:00
Max Luebke
76d9e0eb5a
fix: calculation of wp_sizes_vector
2023-01-24 16:11:01 +01:00
Max Luebke
f33ffbd82b
fix: bring back old time and dt output to RDS file
2023-01-06 10:56:05 +01:00
Max Lübke
756149c061
perf: remove unused R libraries/sources
2022-11-10 16:06:12 +01:00
Max Lübke
d40bad186d
refactor: cleanup R library
2022-11-10 16:06:11 +01:00
Max Lübke
871a2ec82a
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
Max Lübke
c223d9fd9a
added CMake install process + rearrange data dir
2021-02-09 20:02:03 +01:00
Max Lübke
4939decadd
Added license header to all files
2021-02-09 17:58:23 +01:00
Max Lübke
a8ae69b62d
New Readme + moved R libraries to another folder
2021-02-08 13:50:19 +01:00
