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412 Commits

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Author SHA1 Message Date
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
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
Marco De Lucia
47371d8f47 Fixes in README and poet.cpp 2024-09-12 14:53:58 +02:00
Marco De Lucia
22ef6f22fb Update README.md 2024-09-12 14:51:44 +02:00
Max Lübke
ec241be873 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
42089f2282 fixed initializer. Format is given by extension in the -o argument 2024-09-12 14:42:59 +02:00
Marco De Lucia
7f761e802f feat: fast serialization/storage using qs package via --qs flag 
rebasing/merging
 2024-09-12 14:42:24 +02:00
Marco De Lucia
214f9f87b7 cosmetic fixes in DiffusionInit.cpp 2024-09-12 12:37:49 +02:00
Marco De Lucia
6eab2a72eb fix: removed Time-stamp lines from README and CMake/ 
Solve conflict
 2024-09-12 12:37:28 +02:00
Marco De Lucia
4e73e9a3a6 fix: removed all Time-stamp lines from src/ 2024-09-12 12:36:40 +02:00
Marco De Lucia
e91eefe973 fixing stuff and adding comments 2024-09-12 12:36:40 +02:00
Marco De Lucia
757dd46275 Switched default bench init storage to qs 2024-09-12 12:36:40 +02:00
Marco De Lucia
14a0ac0325 Fixing rebase conflicts 2024-09-12 12:36:11 +02:00
Marco De Lucia
9ff7a6bdaf Update README.md 2024-09-12 11:40:03 +02:00
Max Lübke
afcb42bcaa 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
7f1330c1ca fixed initializer. Format is given by extension in the -o argument 2024-09-12 11:40:03 +02:00
Marco De Lucia
cec00c841b feat: fast serialization/storage using qs package via --qs flag 2024-09-12 11:39:44 +02:00