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Author SHA1 Message Date
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
Max Lübke
ea0c21c9da 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
8b35513b88 No code changes made. 2024-12-20 08:46:51 +01:00
Max Lübke
9d7fa5457d 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
f1b166145e reverting <format> since gcc < 13 does not support it 2024-12-13 12:14:55 +01:00
Marco De Lucia
fbd4739360 Update references to .qs2 in README 2024-12-13 12:14:55 +01:00
Marco De Lucia
ce5db73604 Update README: qs2 as default output format, gfz.de everywhere 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
Hannes Martin Signer
cc439e7b5e 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
4d20b7c5bd Update 2 files 
- /docs/POET_scheme.svg
- /docs/POET.drawio
 2024-12-10 15:02:45 +01:00
Max Lübke
4737330786 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
e40e6cb82f update POET scheme 2024-12-10 11:14:01 +01:00
Max Lübke
e920ab2811 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
4d63544092 refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing 2024-12-04 10:34:13 +00:00
Max Lübke
c1ed926198 build: Enhance Dockerfile for improved environment setup and dependency management 2024-12-04 08:44:55 +00:00
Max Lübke
e31019e957 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
0ea5d70423 build: Update Dockerfile and devcontainer.json for enhanced environment setup 2024-11-07 19:56:04 +00:00
Max Lübke
c094aeaf39 build: Refactor R runtime detection in CMake to ensure required parameters are set 2024-11-07 19:56:04 +00:00
Max Lübke
909308b000 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
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
Marco De Lucia
85aeb04bc4 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
0573001758 Update README.md 2024-09-26 11:45:07 +02:00