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Author	SHA1	Message	Date
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
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
Max Luebke	ec2dff0be1	Add file extension replacement and print output filename	2024-04-03 21:19:39 +00:00
Max Luebke	320ae7a6f0	Update Dockerfile with required dependencies and install R packages	2024-04-03 21:03:16 +00:00
Max Luebke	79fd1ebe9d	Refactor R functions and how they are called	2024-04-03 21:03:10 +00:00
Max Lübke	5880f28762	Update iterations and dt values in dolo_200_rt.R	2024-04-03 16:46:50 +02:00
Max Luebke	707a78d8b6	Add parallel grid creation function and update pqc_to_grid function	2024-04-03 14:25:04 +00:00
Max Luebke	1b52e25947	Fix initialization of transport_names in ChemistryInit and GridInit	2024-04-03 14:25:04 +00:00
Max Luebke	2addcfbbf0	Update solution parameters in dol.pqi	2024-04-03 14:25:04 +00:00
Max Luebke	479bfa4c6e	Add support for missing species in init grid, which are injected (by boundary condition)	2024-04-03 14:25:04 +00:00
Max Luebke	d2b01c28fc	Update iphreeqc subproject commit	2024-04-03 10:47:33 +00:00
Max Luebke	64989a8af8	Update chem.GetField() to chem.getField() in poet.cpp	2024-04-03 10:47:32 +00:00