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Author SHA1 Message Date
Max Lübke
796da7e072 refactor: clean up CMakeLists.txt by removing unnecessary target_sources indentation 2025-01-09 12:18:13 +01:00
Max Lübke
c0071bf447 feat: add index tracking and flushing functionality to DHT 2025-01-09 12:18:05 +01:00
Max Lübke
688bb5ccd1 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
3157c13521 [wip] add input validation for work_package in DHT_Wrapper and InterpolationModule 2024-12-20 10:12:19 +01:00
Max Lübke
edd78163e4 fix: update grid dimensions and refine species definitions in barite_fgcs_2.R 2024-12-20 10:08:07 +01:00
Marco De Lucia
ec3e38e8b5 Fancier benchmark for fgcs paper 2024-12-20 10:08:07 +01:00
Max Lübke
55d2ec534e 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
a1e177fe9b fix: remove duplicate flag for saving output as .qs file in parseInitValues 2024-12-20 10:05:49 +01:00
Marco De Lucia
e7e3e32c61 Fancier benchmark for fgcs paper 2024-12-20 09:24:19 +01:00
Max Lübke
da6f2a7e74 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
7734d13516 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
6d39e559e6 fix: initialize default values for RuntimeParameters in poet.hpp.in 2024-12-20 09:21:18 +01:00
Max Lübke
2768b25a05 fix: update dht_species values for barite and celestite in benchmark scripts 2024-12-20 09:21:18 +01:00
Max Lübke
60298c379c 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
42be5ac36f fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero 2024-12-20 09:21:18 +01:00
Max Lübke
eb09cd2725 feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes 2024-12-20 09:21:18 +01:00
Max Luebke
ca5b83012d feat: add support for redox in PhreeqcMatrix initialization 2024-12-20 09:21:18 +01:00
Max Lübke
172c11dd19 feat: enhance LookupKey with const isnan method and comparison operator 2024-12-20 09:21:18 +01:00
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