256 Commits

Author	SHA1	Message	Date
Max Luebke	07ac2bfd8d	[wip] fix: add base_totals to SurrogateSetup	2024-12-20 09:21:16 +01:00
Marco De Lucia	3a164ed716	reverting <format> since gcc < 13 does not support it	2024-12-20 09:21:16 +01:00
Marco De Lucia	54d6b6bbf2	Less and more informative stdout messages	2024-12-20 09:21:16 +01:00
Marco De Lucia	5493cf88a9	Added qs2 as new default format	2024-12-20 09:21:15 +01:00
Marco De Lucia	f1b166145e	reverting <format> since gcc < 13 does not support it	2024-12-13 12:14:55 +01:00
Marco De Lucia	a714211560	Less and more informative stdout messages	2024-12-13 12:14:55 +01:00
Marco De Lucia	18725bf87d	Added qs2 as new default format	2024-12-13 12:14:55 +01:00
Max Lübke	4d63544092	refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing	2024-12-04 10:34:13 +00:00
Max Lübke	1f7b9f84cf	fix: Update getSolutionNames call to remove unnecessary argument	2024-11-07 14:22:58 +01:00
Max Lübke	9650e59115	Update subproject commit in ext/iphreeqc	2024-11-07 14:22:51 +01:00
Max Luebke	66fb9e601c	feat: use CLI11 as argument parser ... feat: improve poet_initializer	2024-09-16 11:57:00 +02:00
Marco De Lucia	faf0ed20c3	fixed damn source_R	2024-09-12 16:15:21 +02:00
Marco De Lucia	8e7c5b1d60	cosmetic fixes in DiffusionInit.cpp	2024-09-12 14:57:11 +02:00
Marco De Lucia	742b0babff	fix: removed all Time-stamp lines from src/	2024-09-12 14:56:09 +02:00
Marco De Lucia	7166cef64e	fixing stuff and adding comments	2024-09-12 14:54:05 +02:00
Marco De Lucia	ee40abf68b	Fixes in README and poet.cpp	2024-09-12 14:53:58 +02:00
Max Lübke	76fc5bc0b4	refactor: Rework deferred R function evaluation ... applied commit fix: Unique pointer behaviour of `global_rt_setup` was messed up	2024-09-12 14:48:05 +02:00
Marco De Lucia	e72272764d	fixed initializer. Format is given by extension in the -o argument	2024-09-12 14:42:59 +02:00
Marco De Lucia	5606a718db	feat: fast serialization/storage using qs package via --qs flag ... rebasing/merging	2024-09-12 14:42:24 +02:00
Marco De Lucia	d0c912e078	cosmetic fixes in DiffusionInit.cpp	2024-09-12 12:37:49 +02:00
Marco De Lucia	4be947e5f2	fix: removed all Time-stamp lines from src/	2024-09-12 12:36:40 +02:00
Marco De Lucia	c39d40dc45	fixing stuff and adding comments	2024-09-12 12:36:40 +02:00
Marco De Lucia	2e115c865b	Fixing rebase conflicts	2024-09-12 12:36:11 +02:00
Max Lübke	eee1f0d689	refactor: Rework deferred R function evaluation ... fix: Unique pointer behaviour of `global_rt_setup` was messed up	2024-09-12 11:40:03 +02:00
Marco De Lucia	d35a9a6d95	fixed initializer. Format is given by extension in the -o argument	2024-09-12 11:40:03 +02:00
Marco De Lucia	4090c0a78f	feat: fast serialization/storage using qs package via --qs flag	2024-09-12 11:39:44 +02:00
Max Lübke	e25ebfffdb	fix: distribute species names across all processes	2024-08-29 08:35:11 +02:00
hans	b125016dab	Fix: merge issues	2024-06-05 16:43:33 +02:00
hans	df6127fbda	Merge branch 'origin/ai-surrogate-v03-temp-mdl' into ai_surrogate_merge	2024-06-05 15:59:00 +02:00
hans	efea0d5c19	fix: reserve vs resize in Worker	2024-06-05 15:54:19 +02:00
hans	dad82f22ba	fix: wp_start_index in Worker	2024-05-31 11:26:50 +02:00
Marco De Lucia	7f522157d1	MDL: AI model seems correctly updated/stored	2024-05-30 13:37:28 +02:00
hans	4b07880a06	docs: updated docs for v03	2024-05-30 13:20:50 +02:00
Marco De Lucia	d00369def7	MDL: some fixes and some more output to make AI run	2024-05-30 11:32:08 +02:00
hans	99d0b8c70d	feat: Add AI Surrogate functions to V.03	2024-05-27 15:22:29 +02:00
hans	a55a7ae095	feat: Add AI Surrogate functions to V.03	2024-05-27 09:09:01 +02:00
Max Lübke	282282e8b6	fix: Correct logic for updating output values in WorkerRunWorkPackage	2024-05-07 08:34:18 +00:00
Max Lübke	2b69da0c5d	BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine	2024-05-06 10:01:57 +00:00
Max Lübke	c101564ee8	Fix grid size assignment in GridInit.cpp	2024-04-12 12:35:43 +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 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	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	05d6170943	Fix inner_boundaries handling in DiffusionModule and InitialList	2024-04-08 10:32:00 +00:00
Max Luebke	2c7fc089cc	Refactor code according to static analyzers	2024-04-08 09:19:48 +00:00
Max Luebke	07cf952cee	Add inner_boundaries handling in DiffusionModule and InitialList	2024-04-05 08:31:32 +00:00
Max Luebke	e891774d6c	Refactor code for grid creation and result storage	2024-04-04 09:27:52 +00:00