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Author SHA1 Message Date
Max Lübke
35f95430a8 stuff in computeStats 2025-09-02 13:05:47 +02:00
Max Lübke
d9026b1017 Add fgcs dolo benchmark 2025-09-02 12:04:38 +02:00
Max Lübke
d241db00b8 rename control work package and subsitute interpolated work package 2025-09-02 11:03:33 +02:00
rastogi
1e06113d64 Initial control-loop setup. Unit tests for MAPE and RMSE added. 
Note: computeStats function is not working correctly yet.
 2025-09-01 12:54:24 +02:00
rastogi
0cc0c9cdf6 computeStats not working correctly, Unit Tests added 2025-09-01 12:39:01 +02:00
Max Lübke
12d39ecb9b feat: Implement checkpointing 
Co-authored-by: hmars-t <hmars-t@users.noreply.github.com>
 2025-08-01 11:27:25 +02:00
rastogi
3002a798c7 Initial commit 2025-08-01 11:09:59 +02:00
Max Lübke
b80ee926da Merge branch 'ml/add-build-type-to-readme' into 'main' 
Add CMake Build Type to Readme

See merge request naaice/poet!53
 2025-05-20 14:29:00 +02:00
Max Lübke
9ab13ca547 Add CMake Build Type to Readme 2025-05-20 14:28:45 +02:00
Marco De Lucia
d169c5583b Merge branch '17-new-barite-benchmarks-for-fgcs-journal' into 'main' 
Resolve "New barite benchmarks for FGCS journal"

Closes #17

See merge request naaice/poet!44
 2025-05-19 12:50:30 +02:00
Max Lübke
fe8f2f1edf fix: Correct boolean conversion in DHT hook call 2025-03-12 10:35:23 +01:00
Hannes Martin Signer
36776a1863 Merge branch 'ml/add-tug-solver-option' into 'main' 
Add option to toggle tug numerical solver approach

See merge request naaice/poet!50
 2025-01-29 16:17:52 +01:00
Max Luebke
ae6066414b Add option to toggle tug numerical solver approach 2025-01-29 15:53:32 +01:00
Max Lübke
caffae2d54 refactor: clean up CMakeLists.txt by removing unnecessary target_sources indentation 2025-01-09 12:18:13 +01:00
Max Lübke
e603a5a995 feat: add index tracking and flushing functionality to DHT 2025-01-09 12:18:05 +01:00
Max Lübke
375a5cb38b Merge branch '17-new-barite-benchmarks-for-fgcs-journal' of git.gfz-potsdam.de:naaice/poet into 17-new-barite-benchmarks-for-fgcs-journal 2024-12-20 10:12:51 +01:00
Max Lübke
912ab21802 [wip] add input validation for work_package in DHT_Wrapper and InterpolationModule 2024-12-20 10:12:19 +01:00
Max Lübke
db2f6cc71e fix: update grid dimensions and refine species definitions in barite_fgcs_2.R 2024-12-20 10:08:07 +01:00
Marco De Lucia
ed27e0d4cc Fancier benchmark for fgcs paper 2024-12-20 10:08:07 +01:00
Max Lübke
75ca4bc74e Merge branch 'hotfix-qs-option' into 'main' 
fix: remove duplicate flag for saving output as .qs file in parseInitValues

See merge request naaice/poet!49
 2024-12-20 10:07:21 +01:00
Max Lübke
aa2cb259a5 fix: remove duplicate flag for saving output as .qs file in parseInitValues 2024-12-20 10:05:49 +01:00
Marco De Lucia
894cc256b2 Fancier benchmark for fgcs paper 2024-12-20 09:24:19 +01:00
Max Lübke
efaac15a79 Merge branch 'ml/fix-interpolation' into 'main' 
Fix Interpolation and add optional features to POET benchmark description

See merge request naaice/poet!48
 2024-12-20 09:23:44 +01:00
Max Lübke
c6910eb96e 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 Lübke
b9e18a1059 fix: initialize default values for RuntimeParameters in poet.hpp.in 2024-12-20 09:21:18 +01:00
Max Lübke
cfea048fdb fix: update dht_species values for barite and celestite in benchmark scripts 2024-12-20 09:21:18 +01:00
Max Lübke
f0eacc0f40 Revert "feat: make output of H(0) and O(0) optional" 
This reverts commit bdb5ce944fd001cb36c8369d8c792f2f4a54c7be.
 2024-12-20 09:21:18 +01:00
Max Lübke
af5d2a7a70 fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero 2024-12-20 09:21:18 +01:00
Max Lübke
e1d1a577bc feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes 2024-12-20 09:21:18 +01:00
Max Luebke
b4c437e614 feat: add support for redox in PhreeqcMatrix initialization 2024-12-20 09:21:18 +01:00
Max Lübke
0e683d98ce feat: enhance LookupKey with const isnan method and comparison operator 2024-12-20 09:21:18 +01:00
Max Lübke
7ba9ddfa83 refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic 2024-12-20 09:21:17 +01:00
Max Luebke
6a889b5364 feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function 2024-12-20 09:21:17 +01:00
Max Luebke
034ec5d9f7 fix: initialize includeH0O0 to false in command line options 2024-12-20 09:21:17 +01:00
Max Luebke
50e856b28b feat: make output of H(0) and O(0) optional 2024-12-20 09:21:17 +01:00
Max Lübke
cd53f43bd2 feat: add has_het_ids parameter to DHT initialization and related functions 2024-12-20 09:21:17 +01:00
Max Lübke
5f56ce9e3f fix: use const reference for to_calc in InterpolationModule to improve performance 2024-12-20 09:21:17 +01:00
Max Lübke
1a680d8ca6 fix: remove double initialization of dht_enabled in ChemistryModule 2024-12-20 09:21:17 +01:00
Max Lübke
1b4691c172 feat: implement caching for interpolation calculations and add NaN handling 2024-12-20 09:21:16 +01:00
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
c4780fe9af Update references to .qs2 in README 2024-12-20 09:21:16 +01:00
Marco De Lucia
3d0a9041b5 Update README: qs2 as default output format, gfz.de everywhere 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
Max Lübke
ff7cf31e10 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
101f00f452 Refactor CI pipeline by removing the build stage and adjusting test job dependencies 2024-12-20 09:04:30 +01:00
Max Lübke
c0d3485edb 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
426429f8a9 Update LICENSE to include updated copyright notice and additional guidelines for program distribution 2024-12-20 08:58:40 +01:00
Max Lübke
6714082646 Revert "No code changes made." 
This reverts commit 8b35513b8824a31c21ab53c27ca2f89ce92ae36c.
 2024-12-20 08:57:51 +01:00