62 Commits

Author	SHA1	Message	Date
Hannes Signer	950793b73e	update weight path	2025-12-11 00:46:52 +01:00
Hannes Signer	5c5c328b0b	remove prints	2025-12-10 23:36:59 +01:00
Hannes Signer	c7d1fc152c	run retraining only once	2025-12-10 19:54:32 +01:00
Hannes Signer	d825f33b4f	update submodule	2025-12-10 19:52:00 +01:00
Hannes Signer	655a9b493d	add copy logic for non-reactive regions ... Co-authored-by: Max Lübke <mluebke@uni-potsdam.de>	2025-12-08 19:06:00 +01:00
Hannes Signer	3b3ea6e595	add ai adaptations	2025-12-03 17:14:30 +01:00
Max Lübke	a14095622f	fix: remove duplicate flag for saving output as .qs file in parseInitValues	2024-12-20 10:05:49 +01:00
Max Lübke	eb384b48c0	Merge branch 'main' into 'ml/fix-interpolation' ... # Conflicts: # src/initializer.cpp # src/poet.cpp # src/poet.hpp.in	2024-12-20 09:22:55 +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 Lübke	ac96f24a33	feat: add has_het_ids parameter to DHT initialization and related functions	2024-12-20 09:21:17 +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
Marco De Lucia	03385d3caf	reverting <format> since gcc < 13 does not support it	2024-12-13 12:14:55 +01:00
Marco De Lucia	a519edd102	Less and more informative stdout messages	2024-12-13 12:14:55 +01:00
Marco De Lucia	61d3a8a227	Added qs2 as new default format	2024-12-13 12:14:55 +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	63a4918313	fix: removed all Time-stamp lines from src/	2024-09-12 14:56:09 +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	80fc755ceb	fix: removed all Time-stamp lines from src/	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
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	480dd146f4	BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine	2024-05-06 10:01:57 +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
Max Luebke	e27ce205fb	Add minimal flag to importList function in InitialList	2024-04-08 20:47:38 +00:00
Max Luebke	8856825c23	Refactor Field.cpp to use Rcpp DataFrame for conversion to SEXP	2024-04-08 20:31:36 +00:00
Max Luebke	fa916cc66e	Refactor code according to static analyzers	2024-04-08 09:19:48 +00:00
Max Luebke	6a88de5c5d	Refactor code for grid creation and result storage	2024-04-04 09:27:52 +00:00
Max Luebke	5ce40617b8	Refactor R functions and how they are called	2024-04-03 21:03:10 +00:00
Max Luebke	ffd076047d	Update chem.GetField() to chem.getField() in poet.cpp	2024-04-03 10:47:32 +00:00
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	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	1353460c11	Update dependencies and refactor code	2024-04-02 11:41:38 +00:00