Max Lübke
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3157c13521
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[wip] add input validation for work_package in DHT_Wrapper and InterpolationModule
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2024-12-20 10:12:19 +01:00 |
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Marco De Lucia
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e7e3e32c61
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Fancier benchmark for fgcs paper
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2024-12-20 09:24:19 +01:00 |
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Max Lübke
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da6f2a7e74
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Merge branch 'ml/fix-interpolation' into 'main'
Fix Interpolation and add optional features to POET benchmark description
See merge request naaice/poet!48
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2024-12-20 09:23:44 +01:00 |
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Max Lübke
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7734d13516
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Merge branch 'main' into 'ml/fix-interpolation'
# Conflicts:
# src/initializer.cpp
# src/poet.cpp
# src/poet.hpp.in
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2024-12-20 09:22:55 +01:00 |
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Max Lübke
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6d39e559e6
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fix: initialize default values for RuntimeParameters in poet.hpp.in
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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2768b25a05
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fix: update dht_species values for barite and celestite in benchmark scripts
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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60298c379c
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Revert "feat: make output of H(0) and O(0) optional"
This reverts commit bdb5ce944fd001cb36c8369d8c792f2f4a54c7be.
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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42be5ac36f
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fix: handle zero distance case in inverseDistanceWeighting to prevent division by zero
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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eb09cd2725
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feat: add with_h0_o0 and with_redox parameters to ChemistryModule and related classes
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2024-12-20 09:21:18 +01:00 |
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Max Luebke
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ca5b83012d
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feat: add support for redox in PhreeqcMatrix initialization
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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172c11dd19
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feat: enhance LookupKey with const isnan method and comparison operator
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2024-12-20 09:21:18 +01:00 |
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Max Lübke
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1403ad3a87
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refactor: streamline WorkPackage constructor and improve DHT_Wrapper::fillDHT logic
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2024-12-20 09:21:17 +01:00 |
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Max Luebke
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96778c1d95
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feat: add dht_snaps and dht_out_dir parameters to ChemistryModule and main function
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2024-12-20 09:21:17 +01:00 |
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Max Luebke
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dd29fce7db
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fix: initialize includeH0O0 to false in command line options
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2024-12-20 09:21:17 +01:00 |
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Max Luebke
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9553225d35
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feat: make output of H(0) and O(0) optional
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2024-12-20 09:21:17 +01:00 |
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Max Lübke
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2bbe09935b
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feat: add has_het_ids parameter to DHT initialization and related functions
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2024-12-20 09:21:17 +01:00 |
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Max Lübke
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201613c551
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fix: use const reference for to_calc in InterpolationModule to improve performance
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2024-12-20 09:21:17 +01:00 |
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Max Lübke
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00ffe84b02
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fix: remove double initialization of dht_enabled in ChemistryModule
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2024-12-20 09:21:17 +01:00 |
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Max Lübke
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7bb103fade
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feat: implement caching for interpolation calculations and add NaN handling
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2024-12-20 09:21:16 +01:00 |
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Max Luebke
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6118fbc786
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[wip] fix: add base_totals to SurrogateSetup
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2024-12-20 09:21:16 +01:00 |
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Marco De Lucia
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20529d6ca7
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reverting <format> since gcc < 13 does not support it
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2024-12-20 09:21:16 +01:00 |
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Marco De Lucia
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abcfc637b6
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Update references to .qs2 in README
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2024-12-20 09:21:16 +01:00 |
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Marco De Lucia
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c3bba9472e
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Update README: qs2 as default output format, gfz.de everywhere
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2024-12-20 09:21:16 +01:00 |
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Marco De Lucia
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cc6f83b49a
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Less and more informative stdout messages
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2024-12-20 09:21:16 +01:00 |
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Marco De Lucia
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ca93df57bd
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Added qs2 as new default format
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2024-12-20 09:21:15 +01:00 |
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Max Lübke
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43864ee2fb
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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
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2024-12-20 09:06:18 +01:00 |
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Max Lübke
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e387c415b2
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Refactor CI pipeline by removing the build stage and adjusting test job dependencies
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2024-12-20 09:04:30 +01:00 |
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Max Lübke
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e4d48dc92d
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Merge branch 'ml/fix-license' into 'main'
Revert "No code changes made."
See merge request naaice/poet!46
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2024-12-20 09:00:27 +01:00 |
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Max Lübke
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d1a3996df4
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Update LICENSE to include updated copyright notice and additional guidelines for program distribution
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2024-12-20 08:58:40 +01:00 |
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Max Lübke
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4f7926f8c9
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Revert "No code changes made."
This reverts commit f60b7cf7fcb33e9ff55e1c8050775217d9d37f1a.
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2024-12-20 08:57:51 +01:00 |
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Max Lübke
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d93995866a
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Merge branch 'ml/fix-license' into 'main'
Fix license parsing error of GitLab?
See merge request naaice/poet!45
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2024-12-20 08:55:43 +01:00 |
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Max Lübke
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6983ecb1aa
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No code changes made.
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2024-12-20 08:46:51 +01:00 |
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Max Lübke
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1a976971ca
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Merge branch 'mdl/fgcsbench' into 'main'
Mdl/fgcsbench
See merge request naaice/poet!43
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2024-12-13 12:19:57 +01:00 |
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Marco De Lucia
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cb9f073c47
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reverting <format> since gcc < 13 does not support it
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2024-12-13 12:14:55 +01:00 |
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Marco De Lucia
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6fdf406715
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Update references to .qs2 in README
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2024-12-13 12:14:55 +01:00 |
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Marco De Lucia
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70bd8f7788
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Update README: qs2 as default output format, gfz.de everywhere
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2024-12-13 12:14:55 +01:00 |
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Marco De Lucia
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eb2c6fe728
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Less and more informative stdout messages
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2024-12-13 12:14:55 +01:00 |
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Marco De Lucia
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c6f4de2840
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Added qs2 as new default format
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2024-12-13 12:14:55 +01:00 |
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Hannes Martin Signer
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59e6f12871
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Merge branch 'update-scheme' into 'main'
update poet scheme
See merge request naaice/poet!42
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2024-12-10 15:03:54 +01:00 |
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Hannes Martin Signer
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3d34b953b2
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Update 2 files
- /docs/POET_scheme.svg
- /docs/POET.drawio
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2024-12-10 15:02:45 +01:00 |
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Max Lübke
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8c0b23648f
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Merge branch 'update-poet-scheme' into 'main'
update POET scheme
See merge request naaice/poet!41
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2024-12-10 11:15:48 +01:00 |
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Hannes Martin Signer
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fcc6239bec
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update POET scheme
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2024-12-10 11:14:01 +01:00 |
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Max Lübke
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8035a2e9c1
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Merge branch 'ml/iphreeqc-v0.3' into 'main'
Update IPhreeqc Submodule to v0.3
See merge request naaice/poet!40
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2024-12-04 11:35:27 +01:00 |
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Max Lübke
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c6fab494ce
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refactor: Replace PhreeqcEngine instances with PhreeqcRunner for improved chemistry processing
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2024-12-04 10:34:13 +00:00 |
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Max Lübke
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c5c0994485
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build: Enhance Dockerfile for improved environment setup and dependency management
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2024-12-04 08:44:55 +00:00 |
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Max Lübke
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6443e321f8
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Merge branch 'ml/misc' into 'main'
Various changes to build files (CMake & devcontainer)
See merge request naaice/poet!38
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2024-11-07 20:57:45 +01:00 |
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Max Lübke
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851e7734f9
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build: Update Dockerfile and devcontainer.json for enhanced environment setup
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2024-11-07 19:56:04 +00:00 |
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Max Lübke
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e79988c7fa
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build: Refactor R runtime detection in CMake to ensure required parameters are set
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2024-11-07 19:56:04 +00:00 |
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Max Lübke
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509b4ed3c7
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Merge branch 'ml/new-iphreeqc-api' into 'main'
Update to IPhreeqc v3.8.2
See merge request naaice/poet!37
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2024-11-07 14:23:58 +01:00 |
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Max Lübke
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70115c17a5
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fix: Update getSolutionNames call to remove unnecessary argument
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2024-11-07 14:22:58 +01:00 |
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