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Author	SHA1	Message	Date
Max Luebke	8e20d177e1	Update runtime and test scripts	2024-04-03 10:46:54 +00:00
Max Lübke	82097e56b1	Update units in dol.pqi	2024-04-03 10:59:31 +02:00
Max Lübke	774f0b7df3	Update GIT_SUBMODULE_STRATEGY in .gitlab-ci.yml	2024-04-03 10:10:02 +02:00
Max Lübke	b665aa6307	Update Calcite and Dolomite parameters in dol.pqi	2024-04-03 10:08:37 +02:00
Max Lübke	cb6e634576	Update out_save in dolo_200_rt.R	2024-04-03 10:08:02 +02:00
Max Luebke	c95a6bea8b	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	8a78ed718e	Remove SimParams class	2024-04-02 20:38:23 +00:00
Max Luebke	6c3761bb92	Add check_sign_cal_dol_dht and fuzz_input_dht_keys functions	2024-04-02 20:35:28 +00:00
Max Luebke	853888a19b	Refactor WorkerRunWorkPackage to copy input instead of overwriting	2024-04-02 20:24:04 +00:00
Max Luebke	ca1f8a19bb	Refactor chemistry module and RHookFunction	2024-04-02 20:23:42 +00:00
Max Luebke	c7b9ab0b53	Update iteration end message in kin_r_library.R	2024-04-02 14:37:20 +00:00
Max Luebke	7d6871a180	Add profiling data for DHT and interpolation	2024-04-02 14:17:59 +00:00
Max Luebke	6d050ad34c	Add DHT functionality, still need to be validated	2024-04-02 14:14:19 +00:00
Max Luebke	40e7bbe7cc	Add chemistry initialization to InitialList class	2024-04-02 12:06:55 +00:00
Max Luebke	d196d3c25d	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	1c004dfda9	Update dependencies and refactor code	2024-04-02 11:41:38 +00:00
Max Luebke	5d46360c33	Remove doctest submodule and update gitmodules	2024-04-02 10:33:56 +00:00
Max Luebke	fe4d71f680	Update CMakeLists.txt and include headers in test files	2024-04-02 09:25:18 +00:00
Max Luebke	08a2baba11	Remove unnecessary includes and update function signature	2024-04-02 09:16:58 +00:00
Max Lübke	80ce92699f	Update dependencies and refactor code	2024-03-28 14:23:20 +00:00
Max Lübke	7a31858aaf	Add Basic heterogeneous diffusion functionality	2024-03-27 20:34:48 +00:00
Max Luebke	cb56f4aa10	Add total_grid_cells to ChemistryInit struct	2024-03-21 22:33:40 +00:00
Max Lübke	d8dddf14f2	Add support for importing and exporting initial grid in InitialList class	2024-03-21 21:36:09 +00:00
Max Lübke	5d4a05fe9b	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	265638ab17	Update include statement and add CMakeLists.txt for DataStructures	2024-03-20 22:33:23 +00:00
Max Luebke	8969fea7e2	Update grid and diffusion setup in test.R	2024-03-19 22:03:22 +00:00
Max Lübke	bc923b75e6	Add resolvePqcBound function and refactor parseBoundaries2D function	2024-03-19 15:37:29 +00:00
Max Lübke	6ec98077d7	Update alpha matrix parsing	2024-03-19 14:07:25 +00:00
Max Lübke	e3f002de49	Refactor initialization code for diffusion and grid	2024-03-19 13:39:59 +00:00
Max Lübke	b0c65ddbda	Add file reading functionality and update script and database handling	2024-03-19 13:11:42 +00:00
Max Lübke	feb8efa73d	Refactor grid initialization and update member access in InitialList	2024-03-19 12:32:16 +00:00
Max Lübke	ab7efbc3a8	Update getModuleSizes function to use new API	2024-03-19 09:48:31 +00:00
Max Lübke	9fdda31151	Refactor pqc_to_grid function to use matrix instead of data.table	2024-03-19 09:47:40 +00:00
Max Luebke	2b74fca740	Save latest changes, boundaries still missing or incomplete	2024-03-19 08:12:20 +00:00
Max Luebke	371eb1367a	Add modify_module_sizes function and modify module_sizes in InitialList class	2024-03-13 23:50:13 +01:00
Max Luebke	8f698149da	Update function name to replaceRawKeywordIDs in GridInit.cpp	2024-03-13 22:06:07 +01:00
Max Luebke	d012936c6d	Update RAW Keywords to always refer to ID 1	2024-03-13 22:05:06 +01:00
Max Luebke	9b144f8ec5	Update CMakeLists.txt and add new files for barite_het simulation	2024-03-13 17:11:53 +01:00
Max Luebke	3d203f307f	Remove installation of poet binary	2024-03-13 16:58:37 +01:00
Max Luebke	a1e771f7ed	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	c050613614	Add apps directory and initializer application	2024-03-07 13:54:53 +00:00
Max Lübke	2f72ebc73d	Fix path in GitLab CI script	2024-03-07 13:41:50 +00:00
Max Lübke	d86e7fa8f7	Update dependencies in ci.Dockerfile	2024-03-07 13:41:34 +00:00
Max Lübke	6e055a52e1	Fix build of pages	2024-03-07 13:39:27 +00:00
Max Lübke	49917d2d23	Add Dockerfile for CI environment	2024-03-07 13:39:14 +00:00
Max Lübke	09adce1f8b	Merge remote-tracking branch 'origin/main' into v0.x	2024-03-06 13:36:36 +00:00
Max Lübke	251f760564	Update doxygen configuration	2024-03-06 12:25:30 +00:00
Max Lübke	4887699b35	Add Dockerfile and devcontainer.json for VS Code development environment	2024-03-06 12:25:17 +00:00
Max Lübke	4b7700cb2a	Remove R_lib subdirectory from CMakeLists.txt	2024-03-06 12:24:07 +00:00
Max Lübke	62c0a74048	Merge branch 'include_scripts' into 'v0.x' ... Add R library file as string to executable See merge request naaice/poet!21	2024-03-06 12:34:49 +01:00