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355 Commits

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Author SHA1 Message Date
hans
1f91e4c196 Fix: merge issues 2024-06-05 16:43:33 +02:00
hans
92339342dc Merge branch 'ai-surrogate-v03-temp' into ai_surrogate_merge 2024-06-05 16:02:30 +02:00
hans
91b99066be Merge branch 'origin/ai-surrogate-v03-temp-mdl' into ai_surrogate_merge 2024-06-05 15:59:00 +02:00
hans
d7832d8fa6 fix: reserve vs resize in Worker 2024-06-05 15:54:19 +02:00
hans
e5d257a24d fix: wp_start_index in Worker 2024-05-31 11:45:19 +02:00
hans
122aa963a4 fix: wp_start_index in Worker 2024-05-31 11:26:50 +02:00
Marco De Lucia
59c3eb9fbd MDL: AI model seems correctly updated/stored 2024-05-30 13:37:28 +02:00
hans
7e79cf0c70 docs: updated graphic 2024-05-30 13:30:43 +02:00
hans
7b1c4d63f3 docs: updated graphic 2024-05-30 13:30:10 +02:00
hans
6274f98bea docs: updated graphic 2024-05-30 13:28:48 +02:00
Hans Straile
7785e4846d Update 0230720_Scheme_POET_en.svg 2024-05-30 13:25:15 +02:00
hans
a3a643577a docs: updated docs for v03 2024-05-30 13:20:50 +02:00
Marco De Lucia
5b48ccb21b MDL: added barite_50ai bench 2024-05-30 11:37:31 +02:00
Marco De Lucia
6238335b4d MDL: some fixes and some more output to make AI run 2024-05-30 11:32:08 +02:00
hans
a526543cb7 feat: Add AI Surrogate functions to V.03 2024-05-27 15:22:29 +02:00
hans
675a95e374 feat: Add AI Surrogate functions to V.03 2024-05-27 09:09:01 +02:00
Max Lübke
6d2d053eac Merge branch 'ml/fix-chemistry' into 'main' 
Fix chemistry

See merge request naaice/poet!30
 2024-05-07 12:30:13 +02:00
Max Lübke
9099cf1d1f chore: Update subproject commit in ext/iphreeqc 2024-05-07 09:52:31 +00:00
Max Lübke
8e542db8b9 fix: Correct logic for updating output values in WorkerRunWorkPackage 2024-05-07 08:34:18 +00:00
Max Lübke
c8e2e55c7e Merge branch 'ml/build' into 'main' 
Update CMakeLists.txt to conditionally add the bench subdirectory based on the...

See merge request naaice/poet!29
 2024-05-06 13:27:27 +02:00
Max Lübke
717148a93c Update CMakeLists.txt to conditionally add the bench subdirectory based on the POET_PREPROCESS_BENCHS option 2024-05-06 11:26:13 +00:00
Max Lübke
43068f5159 Merge branch 'ml/ci' into 'main' 
Refactor CI/CD pipeline

See merge request naaice/poet!28
 2024-05-06 13:17:40 +02:00
Max Lübke
1614e25ead Refactor CI/CD pipeline 2024-05-06 13:17:39 +02:00
Max Lübke
cc45bbc191 Merge branch 'ml/surfex' into 'main' 
Enable Surfex/Exchange reactants using IPhreeqc/POET API

See merge request naaice/poet!27
 2024-05-06 12:11:50 +02:00
Max Lübke
4a544d1be0 Update Readme 2024-05-06 10:09:28 +00:00
Max Lübke
8bba4f31ea Add EGU debug model 2024-05-06 10:09:28 +00:00
Max Lübke
21dcbd14d4 BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine 2024-05-06 10:01:57 +00:00
Max Luebke
60c3e67a5a Fix build process to only produce benchmarks when needed 2024-04-15 09:10:11 +00:00
Max Lübke
4e74eeef8b Fix grid size assignment in GridInit.cpp 2024-04-12 12:35:43 +00:00
Max Lübke
00392d5d62 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
cb7ca9f7d3 Remove doctest submodule 2024-04-10 10:24:00 +00:00
Max Lübke
b594fc93fc Fix diffusion and chem field update order in RunMasterLoop 2024-04-10 10:24:00 +00:00
Max Lübke
e2a6cf3189 Refactor process to output as DataFrames 2024-04-10 10:24:00 +00:00
Max Lübke
09cb4997ba Refactor R package dependencies in Dockerfile 2024-04-09 08:09:47 +00:00
Max Luebke
ca2fe83554 Add minimal flag to importList function in InitialList 2024-04-08 20:47:38 +00:00
Max Luebke
30014494d2 Refactor Field.cpp to use Rcpp DataFrame for conversion to SEXP 2024-04-08 20:31:36 +00:00
Max Luebke
001b000789 Refactor build file generation 2024-04-08 20:31:36 +00:00
Max Luebke
b3a0590bd0 Refactor benchmark files to current POET input expectations 2024-04-08 20:31:36 +00:00
Max Luebke
91e134b8f6 Refactor command line argument handling and improve script sourcing in initializer.cpp 2024-04-08 12:49:58 +00:00
Max Luebke
8bd05088bc Refactor initializer.cpp to handle command line arguments and improve script sourcing 2024-04-08 12:02:47 +00:00
Max Luebke
af48694d22 Refactor code for grid creation and result storage 2024-04-08 11:27:06 +00:00
Max Luebke
4fa935475e Fix inner_boundaries handling in DiffusionModule and InitialList 2024-04-08 10:32:00 +00:00
Max Luebke
93ba7837d7 Update minimum required CMake version to 3.14 2024-04-08 10:31:47 +00:00
Max Luebke
b8fd16a8d9 Refactor code according to static analyzers 2024-04-08 09:19:48 +00:00
Max Luebke
8d254f334e Add dolo_inner benchmark 2024-04-05 08:34:41 +00:00
Max Luebke
793067f582 Move old benchmark files into old subdir 
Move new benchmark files from `het` folder
 2024-04-05 08:33:26 +00:00
Max Luebke
133aab2b09 Add inner_boundaries handling in DiffusionModule and InitialList 2024-04-05 08:31:32 +00:00
Max Luebke
3b3e5fcea2 Update .gitignore to ignore .codechecker directory 2024-04-05 07:05:09 +00:00
Max Luebke
03ae8e50f3 Refactor code for grid creation and result storage 2024-04-04 09:27:52 +00:00
Max Luebke
aed2ff4be1 Add functions for checking sign and negativity in dol.pqi and dolo_200.R 2024-04-04 09:27:27 +00:00