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Author	SHA1	Message	Date
Max Lübke	a12ac2c3d5	Add EGU debug model	2024-05-06 10:09:28 +00:00
Max Lübke	2b69da0c5d	BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine	2024-05-06 10:01:57 +00:00
Max Luebke	e7d9afd971	Fix build process to only produce benchmarks when needed	2024-04-15 09:10:11 +00:00
Max Lübke	c101564ee8	Fix grid size assignment in GridInit.cpp	2024-04-12 12:35:43 +00:00
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	47a6a14100	Remove doctest submodule	2024-04-10 10:24:00 +00:00
Max Lübke	b3fd383674	Fix diffusion and chem field update order in RunMasterLoop	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 Lübke	721388ae12	Refactor R package dependencies in Dockerfile	2024-04-09 08:09:47 +00:00
Max Luebke	41d00fd079	Add minimal flag to importList function in InitialList	2024-04-08 20:47:38 +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	5182b6aa20	Refactor build file generation	2024-04-08 20:31:36 +00:00
Max Luebke	d53db0d5a5	Refactor benchmark files to current POET input expectations	2024-04-08 20:31:36 +00:00
Max Luebke	d5e4b03339	Refactor command line argument handling and improve script sourcing in initializer.cpp	2024-04-08 12:49:58 +00:00
Max Luebke	89cc239583	Refactor initializer.cpp to handle command line arguments and improve script sourcing	2024-04-08 12:02:47 +00:00
Max Luebke	fb62fd5a7f	Refactor code for grid creation and result storage	2024-04-08 11:27:06 +00:00
Max Luebke	05d6170943	Fix inner_boundaries handling in DiffusionModule and InitialList	2024-04-08 10:32:00 +00:00
Max Luebke	18fd280f99	Update minimum required CMake version to 3.14	2024-04-08 10:31:47 +00:00
Max Luebke	2c7fc089cc	Refactor code according to static analyzers	2024-04-08 09:19:48 +00:00
Max Luebke	9a7b6f0f24	Add dolo_inner benchmark	2024-04-05 08:34:41 +00:00
Max Luebke	e57f7923dd	Move old benchmark files into old subdir ... Move new benchmark files from `het` folder	2024-04-05 08:33:26 +00:00
Max Luebke	07cf952cee	Add inner_boundaries handling in DiffusionModule and InitialList	2024-04-05 08:31:32 +00:00
Max Luebke	2ebbb48e4b	Update .gitignore to ignore .codechecker directory	2024-04-05 07:05:09 +00:00
Max Luebke	e891774d6c	Refactor code for grid creation and result storage	2024-04-04 09:27:52 +00:00
Max Luebke	3add44ce25	Add functions for checking sign and negativity in dol.pqi and dolo_200.R	2024-04-04 09:27:27 +00:00
Max Luebke	9978016854	Add file extension replacement and print output filename	2024-04-03 21:19:39 +00:00
Max Luebke	8097723d8e	Update Dockerfile with required dependencies and install R packages	2024-04-03 21:03:16 +00:00
Max Luebke	6d7666abbc	Refactor R functions and how they are called	2024-04-03 21:03:10 +00:00
Max Lübke	9eeb1502e1	Update iterations and dt values in dolo_200_rt.R	2024-04-03 16:46:50 +02:00
Max Luebke	0cf6d65128	Add parallel grid creation function and update pqc_to_grid function	2024-04-03 14:25:04 +00:00
Max Luebke	dd5c14aa88	Fix initialization of transport_names in ChemistryInit and GridInit	2024-04-03 14:25:04 +00:00
Max Luebke	7655376f89	Update solution parameters in dol.pqi	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	7be00983e5	Update iphreeqc subproject commit	2024-04-03 10:47:33 +00:00
Max Luebke	d389347ad3	Update chem.GetField() to chem.getField() in poet.cpp	2024-04-03 10:47:32 +00:00
Max Luebke	465a6595b0	Update runtime and test scripts	2024-04-03 10:46:54 +00:00
Max Lübke	9fb97aeda9	Update units in dol.pqi	2024-04-03 10:59:31 +02:00
Max Lübke	72079543db	Update GIT_SUBMODULE_STRATEGY in .gitlab-ci.yml	2024-04-03 10:10:02 +02:00
Max Lübke	efc1bda554	Update Calcite and Dolomite parameters in dol.pqi	2024-04-03 10:08:37 +02:00
Max Lübke	5f0dc14802	Update out_save in dolo_200_rt.R	2024-04-03 10:08:02 +02:00
Max Luebke	4784fc3e12	Refactor to wrap everything in main function into scope, to ensure DHT is freed before MPI_FInalize	2024-04-02 20:47:32 +00:00
Max Luebke	b5dedb3422	Remove SimParams class	2024-04-02 20:38:23 +00:00
Max Luebke	9b38cd2dc1	Add check_sign_cal_dol_dht and fuzz_input_dht_keys functions	2024-04-02 20:35:28 +00:00
Max Luebke	e380e8fd19	Refactor WorkerRunWorkPackage to copy input instead of overwriting	2024-04-02 20:24:04 +00:00
Max Luebke	90287ab445	Refactor chemistry module and RHookFunction	2024-04-02 20:23:42 +00:00
Max Luebke	f2e8f6023d	Update iteration end message in kin_r_library.R	2024-04-02 14:37:20 +00:00
Max Luebke	bda9993bcb	Add profiling data for DHT and interpolation	2024-04-02 14:17:59 +00:00
Max Luebke	47aa43d1e1	Add DHT functionality, still need to be validated	2024-04-02 14:14:19 +00:00
Max Luebke	082a758f18	Add chemistry initialization to InitialList class	2024-04-02 12:06:55 +00:00
Max Luebke	bd4d7a38ca	Add dolo_200_rt.R, dol.pqi, and dolo_200.R files for simulation setup	2024-04-02 11:41:38 +00:00