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Author	SHA1	Message	Date
Max Lübke	1403ad3a87	refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic	2024-12-20 09:21:17 +01:00
Max Luebke	96778c1d95	feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function	2024-12-20 09:21:17 +01:00
Max Luebke	dd29fce7db	fix: initialize includeH0O0 to false in command line options	2024-12-20 09:21:17 +01:00
Max Luebke	9553225d35	feat: make output of H(0) and O(0) optional	2024-12-20 09:21:17 +01:00
Max Lübke	2bbe09935b	feat: add has_het_ids parameter to DHT initialization and related functions	2024-12-20 09:21:17 +01:00
Max Lübke	201613c551	fix: use const reference for to_calc in InterpolationModule to improve performance	2024-12-20 09:21:17 +01:00
Max Lübke	00ffe84b02	fix: remove double initialization of dht_enabled in ChemistryModule	2024-12-20 09:21:17 +01:00
Max Lübke	7bb103fade	feat: implement caching for interpolation calculations and add NaN handling	2024-12-20 09:21:16 +01:00
Max Luebke	6118fbc786	[wip] fix: add base_totals to SurrogateSetup	2024-12-20 09:21:16 +01:00
Marco De Lucia	20529d6ca7	reverting <format> since gcc < 13 does not support it	2024-12-20 09:21:16 +01:00
Marco De Lucia	abcfc637b6	Update references to .qs2 in README	2024-12-20 09:21:16 +01:00
Marco De Lucia	c3bba9472e	Update README: qs2 as default output format, gfz.de everywhere	2024-12-20 09:21:16 +01:00
Marco De Lucia	cc6f83b49a	Less and more informative stdout messages	2024-12-20 09:21:16 +01:00
Marco De Lucia	ca93df57bd	Added qs2 as new default format	2024-12-20 09:21:15 +01:00
Max Lübke	43864ee2fb	Merge branch 'ml/gitlab-ci' into 'main' ... Refactor CI pipeline by removing the build stage and adjusting test job dependencies See merge request naaice/poet!47	2024-12-20 09:06:18 +01:00
Max Lübke	e387c415b2	Refactor CI pipeline by removing the build stage and adjusting test job dependencies	2024-12-20 09:04:30 +01:00
Max Lübke	e4d48dc92d	Merge branch 'ml/fix-license' into 'main' ... Revert "No code changes made." See merge request naaice/poet!46	2024-12-20 09:00:27 +01:00
Max Lübke	d1a3996df4	Update LICENSE to include updated copyright notice and additional guidelines for program distribution	2024-12-20 08:58:40 +01:00
Max Lübke	4f7926f8c9	Revert "No code changes made." ... This reverts commit f60b7cf7fcb33e9ff55e1c8050775217d9d37f1a.	2024-12-20 08:57:51 +01:00
Max Lübke	d93995866a	Merge branch 'ml/fix-license' into 'main' ... Fix license parsing error of GitLab? See merge request naaice/poet!45	2024-12-20 08:55:43 +01:00
Max Lübke	6983ecb1aa	No code changes made.	2024-12-20 08:46:51 +01:00
Max Lübke	1a976971ca	Merge branch 'mdl/fgcsbench' into 'main' ... Mdl/fgcsbench See merge request naaice/poet!43	2024-12-13 12:19:57 +01:00
Marco De Lucia	cb9f073c47	reverting <format> since gcc < 13 does not support it	2024-12-13 12:14:55 +01:00
Marco De Lucia	6fdf406715	Update references to .qs2 in README	2024-12-13 12:14:55 +01:00
Marco De Lucia	70bd8f7788	Update README: qs2 as default output format, gfz.de everywhere	2024-12-13 12:14:55 +01:00
Marco De Lucia	eb2c6fe728	Less and more informative stdout messages	2024-12-13 12:14:55 +01:00
Marco De Lucia	c6f4de2840	Added qs2 as new default format	2024-12-13 12:14:55 +01:00
Hannes Martin Signer	59e6f12871	Merge branch 'update-scheme' into 'main' ... update poet scheme See merge request naaice/poet!42	2024-12-10 15:03:54 +01:00
Hannes Martin Signer	3d34b953b2	Update 2 files ... - /docs/POET_scheme.svg - /docs/POET.drawio	2024-12-10 15:02:45 +01:00
Max Lübke	8c0b23648f	Merge branch 'update-poet-scheme' into 'main' ... update POET scheme See merge request naaice/poet!41	2024-12-10 11:15:48 +01:00
Hannes Martin Signer	fcc6239bec	update POET scheme	2024-12-10 11:14:01 +01:00
Max Lübke	8035a2e9c1	Merge branch 'ml/iphreeqc-v0.3' into 'main' ... Update IPhreeqc Submodule to v0.3 See merge request naaice/poet!40	2024-12-04 11:35:27 +01:00
Max Lübke	c6fab494ce	refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing	2024-12-04 10:34:13 +00:00
Max Lübke	c5c0994485	build: Enhance Dockerfile for improved environment setup and dependency management	2024-12-04 08:44:55 +00:00
Max Lübke	6443e321f8	Merge branch 'ml/misc' into 'main' ... Various changes to build files (CMake & devcontainer) See merge request naaice/poet!38	2024-11-07 20:57:45 +01:00
Max Lübke	851e7734f9	build: Update Dockerfile and devcontainer.json for enhanced environment setup	2024-11-07 19:56:04 +00:00
Max Lübke	e79988c7fa	build: Refactor R runtime detection in CMake to ensure required parameters are set	2024-11-07 19:56:04 +00:00
Max Lübke	509b4ed3c7	Merge branch 'ml/new-iphreeqc-api' into 'main' ... Update to IPhreeqc v3.8.2 See merge request naaice/poet!37	2024-11-07 14:23:58 +01:00
Max Lübke	70115c17a5	fix: Update getSolutionNames call to remove unnecessary argument	2024-11-07 14:22:58 +01:00
Max Lübke	ac116e413b	Update subproject commit in ext/iphreeqc	2024-11-07 14:22:51 +01:00
Marco De Lucia	c55d0c3943	Merge branch 'delucia-readme-patch-68839' into 'main' ... Fix: README.md See merge request naaice/poet!36	2024-09-26 11:47:46 +02:00
Marco De Lucia	e0cea3aded	Update README.md	2024-09-26 11:45:07 +02:00
Marco De Lucia	fb2ce83ee3	Merge branch 'mdl/qs-rebased' into 'main' ... rebased mdl/enable-qs to merge with main See merge request naaice/poet!34	2024-09-16 13:07:43 +02:00
Max Luebke	ef427513f5	fix: Corrected log10 calculation in master_iteration_end function	2024-09-16 12:05:19 +02:00
Max Luebke	aeb6587399	feat: use CLI11 as argument parser ... feat: improve poet_initializer	2024-09-16 11:57:00 +02:00
Marco De Lucia	24c5fb66e8	fixed damn source_R	2024-09-12 16:15:21 +02:00
Marco De Lucia	0f81c54974	cosmetic fixes in DiffusionInit.cpp	2024-09-12 14:57:11 +02:00
Marco De Lucia	b52d1942f1	fix: removed Time-stamp lines from README and CMake/	2024-09-12 14:56:42 +02:00
Marco De Lucia	c1e5e97cf1	fix: removed all Time-stamp lines from src/	2024-09-12 14:56:09 +02:00
Marco De Lucia	666ba31884	fixing stuff and adding comments	2024-09-12 14:54:05 +02:00