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229 Commits

Author SHA1 Message Date
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
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
aa2cb259a5 fix: remove duplicate flag for saving output as .qs file in parseInitValues 2024-12-20 10:05:49 +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
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
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
Marco De Lucia
f1b166145e reverting <format> since gcc < 13 does not support it 2024-12-13 12:14:55 +01:00
Marco De Lucia
a714211560 Less and more informative stdout messages 2024-12-13 12:14:55 +01:00
Marco De Lucia
18725bf87d Added qs2 as new default format 2024-12-13 12:14:55 +01:00
Max Lübke
4d63544092 refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing 2024-12-04 10:34:13 +00:00
Max Lübke
1f7b9f84cf fix: Update getSolutionNames call to remove unnecessary argument 2024-11-07 14:22:58 +01:00
Max Lübke
9650e59115 Update subproject commit in ext/iphreeqc 2024-11-07 14:22:51 +01:00
Max Luebke
66fb9e601c feat: use CLI11 as argument parser 
feat: improve poet_initializer
 2024-09-16 11:57:00 +02:00
Marco De Lucia
faf0ed20c3 fixed damn source_R 2024-09-12 16:15:21 +02:00
Marco De Lucia
8e7c5b1d60 cosmetic fixes in DiffusionInit.cpp 2024-09-12 14:57:11 +02:00
Marco De Lucia
742b0babff fix: removed all Time-stamp lines from src/ 2024-09-12 14:56:09 +02:00
Marco De Lucia
7166cef64e fixing stuff and adding comments 2024-09-12 14:54:05 +02:00
Marco De Lucia
ee40abf68b Fixes in README and poet.cpp 2024-09-12 14:53:58 +02:00
Max Lübke
76fc5bc0b4 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
e72272764d fixed initializer. Format is given by extension in the -o argument 2024-09-12 14:42:59 +02:00
Marco De Lucia
5606a718db feat: fast serialization/storage using qs package via --qs flag 
rebasing/merging
 2024-09-12 14:42:24 +02:00
Marco De Lucia
d0c912e078 cosmetic fixes in DiffusionInit.cpp 2024-09-12 12:37:49 +02:00
Marco De Lucia
4be947e5f2 fix: removed all Time-stamp lines from src/ 2024-09-12 12:36:40 +02:00
Marco De Lucia
c39d40dc45 fixing stuff and adding comments 2024-09-12 12:36:40 +02:00
Marco De Lucia
2e115c865b Fixing rebase conflicts 2024-09-12 12:36:11 +02:00
Max Lübke
eee1f0d689 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
d35a9a6d95 fixed initializer. Format is given by extension in the -o argument 2024-09-12 11:40:03 +02:00
Marco De Lucia
4090c0a78f feat: fast serialization/storage using qs package via --qs flag 2024-09-12 11:39:44 +02:00
Max Lübke
e25ebfffdb fix: distribute species names across all processes 2024-08-29 08:35:11 +02:00