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tmp-fgcs

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0.4

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• dffbec674c Merge branch '17-new-barite-benchmarks-for-fgcs-journal' of git.gfz-potsdam.de:naaice/poet into 17-new-barite-benchmarks-for-fgcs-journal Max Lübke 2024-12-20 10:12:51 +01:00
• 912ab21802 [wip] add input validation for work_package in DHT_Wrapper and InterpolationModule Max Lübke 2024-12-20 10:12:19 +01:00
• 2df3f9f34a [wip] add input validation for work_package in DHT_Wrapper and InterpolationModule Max Lübke 2024-12-20 10:12:19 +01:00
• db2f6cc71e fix: update grid dimensions and refine species definitions in barite_fgcs_2.R Max Lübke 2024-12-20 10:05:37 +01:00
• cefea926cf fix: update grid dimensions and refine species definitions in barite_fgcs_2.R Max Lübke 2024-12-20 10:05:37 +01:00
• ed27e0d4cc Fancier benchmark for fgcs paper Marco De Lucia 2024-12-11 23:46:44 +01:00
• b93cdeed83 Fancier benchmark for fgcs paper Marco De Lucia 2024-12-11 23:46:44 +01:00
• 75ca4bc74e Merge branch 'hotfix-qs-option' into 'main' Max Lübke 2024-12-20 10:07:21 +01:00
• 8b7e3e983e Merge branch 'hotfix-qs-option' into 'main' Max Lübke 2024-12-20 10:07:21 +01:00
• aa2cb259a5 fix: remove duplicate flag for saving output as .qs file in parseInitValues Max Lübke 2024-12-20 10:05:49 +01:00
• a14095622f fix: remove duplicate flag for saving output as .qs file in parseInitValues Max Lübke 2024-12-20 10:05:49 +01:00
• 894cc256b2 Fancier benchmark for fgcs paper Marco De Lucia 2024-12-11 23:46:44 +01:00
• 554d501ed0 Fancier benchmark for fgcs paper Marco De Lucia 2024-12-11 23:46:44 +01:00
• efaac15a79 Merge branch 'ml/fix-interpolation' into 'main' Max Lübke 2024-12-20 09:23:44 +01:00
• ab01dbc0a7 Merge branch 'ml/fix-interpolation' into 'main' Max Lübke 2024-12-20 09:23:44 +01:00
• c6910eb96e Merge branch 'main' into 'ml/fix-interpolation' Max Lübke 2024-12-20 09:22:55 +01:00
• eb384b48c0 Merge branch 'main' into 'ml/fix-interpolation' Max Lübke 2024-12-20 09:22:55 +01:00
• b9e18a1059 fix: initialize default values for RuntimeParameters in poet.hpp.in Max Lübke 2024-12-20 09:18:44 +01:00
• e34c2ef464 fix: initialize default values for RuntimeParameters in poet.hpp.in Max Lübke 2024-12-20 09:18:44 +01:00
• cfea048fdb fix: update dht_species values for barite and celestite in benchmark scripts Max Lübke 2024-12-20 09:18:35 +01:00
• d5a70a20bb fix: update dht_species values for barite and celestite in benchmark scripts Max Lübke 2024-12-20 09:18:35 +01:00
• f0eacc0f40 Revert "feat: make output of H(0) and O(0) optional" Max Lübke 2024-12-20 08:35:00 +01:00
• a718c3efaf Revert "feat: make output of H(0) and O(0) optional" Max Lübke 2024-12-20 08:35:00 +01:00
• af5d2a7a70 fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero Max Lübke 2024-12-20 07:33:00 +01:00
• 5664153cf9 fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero Max Lübke 2024-12-20 07:33:00 +01:00
• e1d1a577bc feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes Max Lübke 2024-12-19 08:59:56 +01:00
• 6ab404eefd feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes Max Lübke 2024-12-19 08:59:56 +01:00
• b4c437e614 feat: add support for redox in PhreeqcMatrix initialization Max Luebke 2024-12-18 17:34:46 +01:00
• e5588a2ee9 feat: add support for redox in PhreeqcMatrix initialization Max Luebke 2024-12-18 17:34:46 +01:00
• 0e683d98ce feat: enhance LookupKey with const isnan method and comparison operator Max Lübke 2024-12-17 13:29:07 +01:00
• 6fb226887e feat: enhance LookupKey with const isnan method and comparison operator Max Lübke 2024-12-17 13:29:07 +01:00
• 7ba9ddfa83 refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic Max Lübke 2024-12-17 10:08:58 +01:00
• 521937a527 refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic Max Lübke 2024-12-17 10:08:58 +01:00
• 6a889b5364 feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function Max Luebke 2024-12-16 19:53:13 +01:00
• d661da13bd feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function Max Luebke 2024-12-16 19:53:13 +01:00
• 034ec5d9f7 fix: initialize includeH0O0 to false in command line options Max Luebke 2024-12-16 14:33:50 +01:00
• 06728bc28b fix: initialize includeH0O0 to false in command line options Max Luebke 2024-12-16 14:33:50 +01:00
• 50e856b28b feat: make output of H(0) and O(0) optional Max Luebke 2024-12-16 10:36:37 +01:00
• c5b0ae201c feat: make output of H(0) and O(0) optional Max Luebke 2024-12-16 10:36:37 +01:00
• cd53f43bd2 feat: add has_het_ids parameter to DHT initialization and related functions Max Lübke 2024-12-13 14:33:02 +01:00
• ac96f24a33 feat: add has_het_ids parameter to DHT initialization and related functions Max Lübke 2024-12-13 14:33:02 +01:00
• 5f56ce9e3f fix: use const reference for to_calc in InterpolationModule to improve performance Max Lübke 2024-12-13 13:12:16 +01:00
• 9b9fd898b7 fix: use const reference for to_calc in InterpolationModule to improve performance Max Lübke 2024-12-13 13:12:16 +01:00
• 1a680d8ca6 fix: remove double initialization of dht_enabled in ChemistryModule Max Lübke 2024-12-13 13:11:03 +01:00
• 536ebdd351 fix: remove double initialization of dht_enabled in ChemistryModule Max Lübke 2024-12-13 13:11:03 +01:00
• 1b4691c172 feat: implement caching for interpolation calculations and add NaN handling Max Lübke 2024-12-13 08:21:25 +01:00
• f6b4ce017a feat: implement caching for interpolation calculations and add NaN handling Max Lübke 2024-12-13 08:21:25 +01:00
• 07ac2bfd8d [wip] fix: add base_totals to SurrogateSetup Max Luebke 2024-12-12 20:16:02 +01:00
• 43d2a846c7 [wip] fix: add base_totals to SurrogateSetup Max Luebke 2024-12-12 20:16:02 +01:00
• 3a164ed716 reverting <format> since gcc < 13 does not support it Marco De Lucia 2024-12-12 18:05:50 +01:00
• dd9cc5e59f reverting <format> since gcc < 13 does not support it Marco De Lucia 2024-12-12 18:05:50 +01:00
• c4780fe9af Update references to .qs2 in README Marco De Lucia 2024-12-12 16:56:05 +01:00
• 2e3de84a90 Update references to .qs2 in README Marco De Lucia 2024-12-12 16:56:05 +01:00
• 3d0a9041b5 Update README: qs2 as default output format, gfz.de everywhere Marco De Lucia 2024-12-12 16:42:44 +01:00
• 3b47b8ac1f Update README: qs2 as default output format, gfz.de everywhere Marco De Lucia 2024-12-12 16:42:44 +01:00
• 54d6b6bbf2 Less and more informative stdout messages Marco De Lucia 2024-12-12 16:20:09 +01:00
• 0437670e05 Less and more informative stdout messages Marco De Lucia 2024-12-12 16:20:09 +01:00
• 5493cf88a9 Added qs2 as new default format Marco De Lucia 2024-12-12 15:24:57 +01:00
• 9f89edd492 Added qs2 as new default format Marco De Lucia 2024-12-12 15:24:57 +01:00
• ff7cf31e10 Merge branch 'ml/gitlab-ci' into 'main' Max Lübke 2024-12-20 09:06:18 +01:00
• 347b60c3f3 Merge branch 'ml/gitlab-ci' into 'main' Max Lübke 2024-12-20 09:06:18 +01:00
• 101f00f452 Refactor CI pipeline by removing the build stage and adjusting test job dependencies Max Lübke 2024-12-20 09:03:55 +01:00
• c36fe346b3 Refactor CI pipeline by removing the build stage and adjusting test job dependencies Max Lübke 2024-12-20 09:03:55 +01:00
• c0d3485edb Merge branch 'ml/fix-license' into 'main' Max Lübke 2024-12-20 09:00:27 +01:00
• f4f4ea2be2 Merge branch 'ml/fix-license' into 'main' Max Lübke 2024-12-20 09:00:27 +01:00
• 426429f8a9 Update LICENSE to include updated copyright notice and additional guidelines for program distribution Max Lübke 2024-12-20 08:58:40 +01:00
• 60c4a15c9f Update LICENSE to include updated copyright notice and additional guidelines for program distribution Max Lübke 2024-12-20 08:58:40 +01:00
• 6714082646 Revert "No code changes made." Max Lübke 2024-12-20 08:57:51 +01:00
• 0c22f17df7 Revert "No code changes made." Max Lübke 2024-12-20 08:57:51 +01:00
• ea0c21c9da Merge branch 'ml/fix-license' into 'main' Max Lübke 2024-12-20 08:55:43 +01:00
• 824442b315 Merge branch 'ml/fix-license' into 'main' Max Lübke 2024-12-20 08:55:43 +01:00
• 8b35513b88 No code changes made. Max Lübke 2024-12-20 08:46:51 +01:00
• f60b7cf7fc No code changes made. Max Lübke 2024-12-20 08:46:51 +01:00
• d97f30662e testing fmt mdl/fmt Marco De Lucia 2024-12-13 17:45:33 +01:00
• 31316f3609 removed find_package for it conflicts with conda Marco De Lucia 2024-12-13 13:58:04 +01:00
• a4be284b1d Adding fmt dependency Marco De Lucia 2024-12-13 13:13:32 +01:00
• 9d7fa5457d Merge branch 'mdl/fgcsbench' into 'main' Max Lübke 2024-12-13 12:19:57 +01:00
• d121585894 Merge branch 'mdl/fgcsbench' into 'main' Max Lübke 2024-12-13 12:19:57 +01:00
• f1b166145e reverting <format> since gcc < 13 does not support it Marco De Lucia 2024-12-12 18:05:50 +01:00
• 03385d3caf reverting <format> since gcc < 13 does not support it Marco De Lucia 2024-12-12 18:05:50 +01:00
• fbd4739360 Update references to .qs2 in README Marco De Lucia 2024-12-12 16:56:05 +01:00
• 2478518d73 Update references to .qs2 in README Marco De Lucia 2024-12-12 16:56:05 +01:00
• ce5db73604 Update README: qs2 as default output format, gfz.de everywhere Marco De Lucia 2024-12-12 16:42:44 +01:00
• 9a787b793b Update README: qs2 as default output format, gfz.de everywhere Marco De Lucia 2024-12-12 16:42:44 +01:00
• a714211560 Less and more informative stdout messages Marco De Lucia 2024-12-12 16:20:09 +01:00
• a519edd102 Less and more informative stdout messages Marco De Lucia 2024-12-12 16:20:09 +01:00
• 18725bf87d Added qs2 as new default format Marco De Lucia 2024-12-12 15:24:57 +01:00
• 61d3a8a227 Added qs2 as new default format Marco De Lucia 2024-12-12 15:24:57 +01:00
• cc439e7b5e Merge branch 'update-scheme' into 'main' Hannes Martin Signer 2024-12-10 15:03:54 +01:00
• b29be5fd6d Merge branch 'update-scheme' into 'main' Hannes Martin Signer 2024-12-10 15:03:54 +01:00
• 4d20b7c5bd Update 2 files Hannes Martin Signer 2024-12-10 15:02:45 +01:00
• b19cdef894 Update 2 files Hannes Martin Signer 2024-12-10 15:02:45 +01:00
• 4737330786 Merge branch 'update-poet-scheme' into 'main' Max Lübke 2024-12-10 11:15:48 +01:00
• b67c1fd36d Merge branch 'update-poet-scheme' into 'main' Max Lübke 2024-12-10 11:15:48 +01:00
• e40e6cb82f update POET scheme Hannes Martin Signer 2024-12-10 11:14:01 +01:00
• 2dba14d3bd update POET scheme Hannes Martin Signer 2024-12-10 11:14:01 +01:00
• 13ad41d302 add naa-communication header Hannes Signer 2024-12-06 10:55:35 +01:00
• 5db25d63ba print used conda environment Hannes Signer 2024-12-06 10:54:40 +01:00
• 4c4c83002e add naa-communication-prototpye to poet and add definitions Hannes Signer 2024-12-06 10:54:20 +01:00
• e920ab2811 Merge branch 'ml/iphreeqc-v0.3' into 'main' Max Lübke 2024-12-04 11:35:27 +01:00