215 Commits

Author	SHA1	Message	Date
Max Lübke	5664153cf9	fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero	2024-12-20 09:21:18 +01:00
Max Lübke	6ab404eefd	feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes	2024-12-20 09:21:18 +01:00
Max Luebke	e5588a2ee9	feat: add support for redox in PhreeqcMatrix initialization	2024-12-20 09:21:18 +01:00
Max Lübke	6fb226887e	feat: enhance LookupKey with const isnan method and comparison operator	2024-12-20 09:21:18 +01:00
Max Lübke	521937a527	refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic	2024-12-20 09:21:17 +01:00
Max Luebke	d661da13bd	feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function	2024-12-20 09:21:17 +01:00
Max Luebke	06728bc28b	fix: initialize includeH0O0 to false in command line options	2024-12-20 09:21:17 +01:00
Max Luebke	c5b0ae201c	feat: make output of H(0) and O(0) optional	2024-12-20 09:21:17 +01:00
Max Lübke	ac96f24a33	feat: add has_het_ids parameter to DHT initialization and related functions	2024-12-20 09:21:17 +01:00
Max Lübke	9b9fd898b7	fix: use const reference for to_calc in InterpolationModule to improve performance	2024-12-20 09:21:17 +01:00
Max Lübke	536ebdd351	fix: remove double initialization of dht_enabled in ChemistryModule	2024-12-20 09:21:17 +01:00
Max Lübke	f6b4ce017a	feat: implement caching for interpolation calculations and add NaN handling	2024-12-20 09:21:16 +01:00
Max Luebke	43d2a846c7	[wip] fix: add base_totals to SurrogateSetup	2024-12-20 09:21:16 +01:00
Marco De Lucia	dd9cc5e59f	reverting <format> since gcc < 13 does not support it	2024-12-20 09:21:16 +01:00
Marco De Lucia	0437670e05	Less and more informative stdout messages	2024-12-20 09:21:16 +01:00
Marco De Lucia	9f89edd492	Added qs2 as new default format	2024-12-20 09:21:15 +01:00
Max Lübke	6c660557fd	refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing	2024-12-04 10:34:13 +00:00
Max Lübke	cdbf344329	fix: Update getSolutionNames call to remove unnecessary argument	2024-11-07 14:22:58 +01:00
Max Lübke	45ea77ae0f	Update subproject commit in ext/iphreeqc	2024-11-07 14:22:51 +01:00
Max Luebke	0f6ff06c4a	feat: use CLI11 as argument parser ... feat: improve poet_initializer	2024-09-16 11:57:00 +02:00
Marco De Lucia	1e14ba6d69	fixed damn source_R	2024-09-12 16:15:21 +02:00
Marco De Lucia	91cf9658d2	cosmetic fixes in DiffusionInit.cpp	2024-09-12 14:57:11 +02:00
Marco De Lucia	63a4918313	fix: removed all Time-stamp lines from src/	2024-09-12 14:56:09 +02:00
Marco De Lucia	492172c26f	fixing stuff and adding comments	2024-09-12 14:54:05 +02:00
Marco De Lucia	fc7a78be54	Fixes in README and poet.cpp	2024-09-12 14:53:58 +02:00
Max Lübke	962f6dbbdd	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	ddf8e97ebe	fixed initializer. Format is given by extension in the -o argument	2024-09-12 14:42:59 +02:00
Marco De Lucia	1b9906ddbf	feat: fast serialization/storage using qs package via --qs flag ... rebasing/merging	2024-09-12 14:42:24 +02:00
Marco De Lucia	9090d38f17	cosmetic fixes in DiffusionInit.cpp	2024-09-12 12:37:49 +02:00
Marco De Lucia	80fc755ceb	fix: removed all Time-stamp lines from src/	2024-09-12 12:36:40 +02:00
Marco De Lucia	23d0ee51d8	fixing stuff and adding comments	2024-09-12 12:36:40 +02:00
Marco De Lucia	04958194c4	Fixing rebase conflicts	2024-09-12 12:36:11 +02:00
Max Lübke	9122e51980	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	fec92ad3d3	fixed initializer. Format is given by extension in the -o argument	2024-09-12 11:40:03 +02:00
Marco De Lucia	8d0be5ae0d	feat: fast serialization/storage using qs package via --qs flag	2024-09-12 11:39:44 +02:00
Max Lübke	cc943371a1	fix: distribute species names across all processes	2024-08-29 08:35:11 +02:00
hans	a65f4992ae	Fix: merge issues	2024-06-05 16:43:33 +02:00
hans	742ac96406	Merge branch 'origin/ai-surrogate-v03-temp-mdl' into ai_surrogate_merge	2024-06-05 15:59:00 +02:00
hans	dcfe2c58db	fix: reserve vs resize in Worker	2024-06-05 15:54:19 +02:00
hans	bea250cc88	fix: wp_start_index in Worker	2024-05-31 11:26:50 +02:00
Marco De Lucia	b75b37e0f8	MDL: AI model seems correctly updated/stored	2024-05-30 13:37:28 +02:00
hans	f8864d991a	docs: updated docs for v03	2024-05-30 13:20:50 +02:00
Marco De Lucia	69ebc516ba	MDL: some fixes and some more output to make AI run	2024-05-30 11:32:08 +02:00
hans	53b9479cad	feat: Add AI Surrogate functions to V.03	2024-05-27 15:22:29 +02:00
hans	95cb95998e	feat: Add AI Surrogate functions to V.03	2024-05-27 09:09:01 +02:00
Max Lübke	44775ea018	fix: Correct logic for updating output values in WorkerRunWorkPackage	2024-05-07 08:34:18 +00:00
Max Lübke	480dd146f4	BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine	2024-05-06 10:01:57 +00:00
Max Lübke	e11caba0b3	Fix grid size assignment in GridInit.cpp	2024-04-12 12:35:43 +00:00
Max Lübke	f4661a591c	Fix diffusion and chem field update order in RunMasterLoop	2024-04-10 10:24:00 +00:00
Max Lübke	103b26a097	Refactor process to output as DataFrames	2024-04-10 10:24:00 +00:00