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Author SHA1 Message Date
Max Luebke
e5588a2ee9 feat: add support for redox in PhreeqcMatrix initialization 2024-12-20 09:21:18 +01:00
Max Lübke
6fb226887e feat: enhance LookupKey with const isnan method and comparison operator 2024-12-20 09:21:18 +01:00
Max Lübke
521937a527 refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic 2024-12-20 09:21:17 +01:00
Max Luebke
d661da13bd feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function 2024-12-20 09:21:17 +01:00
Max Luebke
06728bc28b fix: initialize includeH0O0 to false in command line options 2024-12-20 09:21:17 +01:00
Max Luebke
c5b0ae201c feat: make output of H(0) and O(0) optional 2024-12-20 09:21:17 +01:00
Max Lübke
ac96f24a33 feat: add has_het_ids parameter to DHT initialization and related functions 2024-12-20 09:21:17 +01:00
Max Lübke
9b9fd898b7 fix: use const reference for to_calc in InterpolationModule to improve performance 2024-12-20 09:21:17 +01:00
Max Lübke
536ebdd351 fix: remove double initialization of dht_enabled in ChemistryModule 2024-12-20 09:21:17 +01:00
Max Lübke
f6b4ce017a feat: implement caching for interpolation calculations and add NaN handling 2024-12-20 09:21:16 +01:00
Max Luebke
43d2a846c7 [wip] fix: add base_totals to SurrogateSetup 2024-12-20 09:21:16 +01:00
Marco De Lucia
dd9cc5e59f reverting <format> since gcc < 13 does not support it 2024-12-20 09:21:16 +01:00
Marco De Lucia
2e3de84a90 Update references to .qs2 in README 2024-12-20 09:21:16 +01:00
Marco De Lucia
3b47b8ac1f Update README: qs2 as default output format, gfz.de everywhere 2024-12-20 09:21:16 +01:00
Marco De Lucia
0437670e05 Less and more informative stdout messages 2024-12-20 09:21:16 +01:00
Marco De Lucia
9f89edd492 Added qs2 as new default format 2024-12-20 09:21:15 +01:00
Hannes Martin Signer
b29be5fd6d 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
b19cdef894 Update 2 files 
- /docs/POET_scheme.svg
- /docs/POET.drawio
 2024-12-10 15:02:45 +01:00
Max Lübke
b67c1fd36d 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
2dba14d3bd update POET scheme 2024-12-10 11:14:01 +01:00
Max Lübke
5c92a2156f 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
6c660557fd refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing 2024-12-04 10:34:13 +00:00
Max Lübke
db7a2ad2ce build: Enhance Dockerfile for improved environment setup and dependency management 2024-12-04 08:44:55 +00:00
Max Lübke
0d9162fb66 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
716454e115 build: Update Dockerfile and devcontainer.json for enhanced environment setup 2024-11-07 19:56:04 +00:00
Max Lübke
287eda880a build: Refactor R runtime detection in CMake to ensure required parameters are set 2024-11-07 19:56:04 +00:00
Max Lübke
66098aab40 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
cdbf344329 fix: Update getSolutionNames call to remove unnecessary argument 2024-11-07 14:22:58 +01:00
Max Lübke
45ea77ae0f Update subproject commit in ext/iphreeqc 2024-11-07 14:22:51 +01:00
Marco De Lucia
eec7123001 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
6316c43094 Update README.md 2024-09-26 11:45:07 +02:00
Marco De Lucia
54b54efa0f 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
c0fe7d2a4e fix: Corrected log10 calculation in master_iteration_end function 2024-09-16 12:05:19 +02:00
Max Luebke
0f6ff06c4a feat: use CLI11 as argument parser 
feat: improve poet_initializer
 2024-09-16 11:57:00 +02:00
Marco De Lucia
1e14ba6d69 fixed damn source_R 2024-09-12 16:15:21 +02:00
Marco De Lucia
91cf9658d2 cosmetic fixes in DiffusionInit.cpp 2024-09-12 14:57:11 +02:00
Marco De Lucia
deb3d1884d fix: removed Time-stamp lines from README and CMake/ 2024-09-12 14:56:42 +02:00
Marco De Lucia
63a4918313 fix: removed all Time-stamp lines from src/ 2024-09-12 14:56:09 +02:00
Marco De Lucia
492172c26f fixing stuff and adding comments 2024-09-12 14:54:05 +02:00
Marco De Lucia
fc7a78be54 Fixes in README and poet.cpp 2024-09-12 14:53:58 +02:00
Marco De Lucia
25937ec5fd Update README.md 2024-09-12 14:51:44 +02:00
Max Lübke
962f6dbbdd 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
ddf8e97ebe fixed initializer. Format is given by extension in the -o argument 2024-09-12 14:42:59 +02:00
Marco De Lucia
1b9906ddbf feat: fast serialization/storage using qs package via --qs flag 
rebasing/merging
 2024-09-12 14:42:24 +02:00
Marco De Lucia
9090d38f17 cosmetic fixes in DiffusionInit.cpp 2024-09-12 12:37:49 +02:00
Marco De Lucia
fc98253988 fix: removed Time-stamp lines from README and CMake/ 
Solve conflict
 2024-09-12 12:37:28 +02:00
Marco De Lucia
80fc755ceb fix: removed all Time-stamp lines from src/ 2024-09-12 12:36:40 +02:00
Marco De Lucia
23d0ee51d8 fixing stuff and adding comments 2024-09-12 12:36:40 +02:00
Marco De Lucia
99f2cb5ca0 Switched default bench init storage to qs 2024-09-12 12:36:40 +02:00
Marco De Lucia
04958194c4 Fixing rebase conflicts 2024-09-12 12:36:11 +02:00