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Author	SHA1	Message	Date
Max Luebke	c9ff062514	Refactor initializer.cpp to handle command line arguments and improve script sourcing	2024-04-08 12:02:47 +00:00
Max Luebke	62e734e0d5	Refactor code for grid creation and result storage	2024-04-08 11:27:06 +00:00
Max Luebke	3ea3412516	Fix inner_boundaries handling in DiffusionModule and InitialList	2024-04-08 10:32:00 +00:00
Max Luebke	8d64c83123	Update minimum required CMake version to 3.14	2024-04-08 10:31:47 +00:00
Max Luebke	fa916cc66e	Refactor code according to static analyzers	2024-04-08 09:19:48 +00:00
Max Luebke	e6092c9166	Add dolo_inner benchmark	2024-04-05 08:34:41 +00:00
Max Luebke	a24b4f5f51	Move old benchmark files into old subdir ... Move new benchmark files from `het` folder	2024-04-05 08:33:26 +00:00
Max Luebke	5cc161e25e	Add inner_boundaries handling in DiffusionModule and InitialList	2024-04-05 08:31:32 +00:00
Max Luebke	35049e1a77	Update .gitignore to ignore .codechecker directory	2024-04-05 07:05:09 +00:00
Max Luebke	6a88de5c5d	Refactor code for grid creation and result storage	2024-04-04 09:27:52 +00:00
Max Luebke	d07cfd3465	Add functions for checking sign and negativity in dol.pqi and dolo_200.R	2024-04-04 09:27:27 +00:00
Max Luebke	004977b2ea	Add file extension replacement and print output filename	2024-04-03 21:19:39 +00:00
Max Luebke	0a00ea86e6	Update Dockerfile with required dependencies and install R packages	2024-04-03 21:03:16 +00:00
Max Luebke	5ce40617b8	Refactor R functions and how they are called	2024-04-03 21:03:10 +00:00
Max Lübke	2b6f17f18c	Update iterations and dt values in dolo_200_rt.R	2024-04-03 16:46:50 +02:00
Max Luebke	33f3368d6e	Add parallel grid creation function and update pqc_to_grid function	2024-04-03 14:25:04 +00:00
Max Luebke	24b2ed5b46	Fix initialization of transport_names in ChemistryInit and GridInit	2024-04-03 14:25:04 +00:00
Max Luebke	9976538c11	Update solution parameters in dol.pqi	2024-04-03 14:25:04 +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	ffd076047d	Update chem.GetField() to chem.getField() in poet.cpp	2024-04-03 10:47:32 +00:00
Max Luebke	41b811f048	Update runtime and test scripts	2024-04-03 10:46:54 +00:00
Max Lübke	7aea66387a	Update units in dol.pqi	2024-04-03 10:59:31 +02:00
Max Lübke	f2e0942737	Update GIT_SUBMODULE_STRATEGY in .gitlab-ci.yml	2024-04-03 10:10:02 +02:00
Max Lübke	13b6cf6549	Update Calcite and Dolomite parameters in dol.pqi	2024-04-03 10:08:37 +02:00
Max Lübke	4468945dec	Update out_save in dolo_200_rt.R	2024-04-03 10:08:02 +02:00
Max Luebke	8da05bcf4a	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	ebfa47a494	Remove SimParams class	2024-04-02 20:38:23 +00:00
Max Luebke	246fbf4434	Add check_sign_cal_dol_dht and fuzz_input_dht_keys functions	2024-04-02 20:35:28 +00:00
Max Luebke	04ce6d35d6	Refactor WorkerRunWorkPackage to copy input instead of overwriting	2024-04-02 20:24:04 +00:00
Max Luebke	5972afe12f	Refactor chemistry module and RHookFunction	2024-04-02 20:23:42 +00:00
Max Luebke	658fe00bc9	Update iteration end message in kin_r_library.R	2024-04-02 14:37:20 +00:00
Max Luebke	a9a798dd4a	Add profiling data for DHT and interpolation	2024-04-02 14:17:59 +00:00
Max Luebke	c667bee7d8	Add DHT functionality, still need to be validated	2024-04-02 14:14:19 +00:00
Max Luebke	b229377adb	Add chemistry initialization to InitialList class	2024-04-02 12:06:55 +00:00
Max Luebke	14b111662d	Add dolo_200_rt.R, dol.pqi, and dolo_200.R files for simulation setup	2024-04-02 11:41:38 +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 Luebke	af840e756e	Update CMakeLists.txt and include headers in test files	2024-04-02 09:25:18 +00:00
Max Luebke	a2dc30962f	Remove unnecessary includes and update function signature	2024-04-02 09:16:58 +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 Luebke	a04344e435	Add total_grid_cells to ChemistryInit struct	2024-03-21 22:33:40 +00:00
Max Lübke	4fc0d5547b	Add support for importing and exporting initial grid in InitialList class	2024-03-21 21:36:09 +00:00
Max Lübke	7d4c14c356	Add Init/CMakeLists.txt and ChemistryInit.cpp files, and update initializer.cpp and InitialList.hpp	2024-03-20 23:46:57 +00:00
Max Lübke	2797351057	Update include statement and add CMakeLists.txt for DataStructures	2024-03-20 22:33:23 +00:00
Max Luebke	8cd69bcde4	Update grid and diffusion setup in test.R	2024-03-19 22:03:22 +00:00
Max Lübke	793c2bb4ff	Add resolvePqcBound function and refactor parseBoundaries2D function	2024-03-19 15:37:29 +00:00
Max Lübke	ebfa10c236	Update alpha matrix parsing	2024-03-19 14:07:25 +00:00
Max Lübke	badb01b4fe	Refactor initialization code for diffusion and grid	2024-03-19 13:39:59 +00:00