Max Luebke
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fb44cdd679
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fix: iterate over SO headers instead of values during initialization
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2025-09-23 13:15:16 +02:00 |
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Marco De Lucia
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b9fbb85fe8
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add getSelectedOutputNames() to poet/test/testGetterscpp
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2025-09-23 13:15:16 +02:00 |
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Max Lübke
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f95c765e67
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fix: throw error when number of headings is not equal to parsed values
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2025-09-23 13:15:16 +02:00 |
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Max Lübke
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868aedaa41
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fix: reenable setting of SelectedOutputUserNumber
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2025-09-23 13:15:16 +02:00 |
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Max Luebke
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1b12899ffb
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Selected Output: First prototype with successfull exisiting tests
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2025-09-23 13:15:16 +02:00 |
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Max Lübke
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a23a1a9f40
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fix: ensure proper value assignment for exchange totals
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2025-09-23 12:06:55 +02:00 |
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Max Luebke
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9cead329e2
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test: cleanup test input files
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2025-07-29 14:55:22 +02:00 |
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Max Luebke
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b7c2574a0d
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test: adapt tests to new API
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2025-07-29 14:53:15 +02:00 |
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Max Luebke
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769b02452d
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test: add supporto for pure phases in reader
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2025-07-29 14:52:47 +02:00 |
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Max Luebke
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90c5ec80f4
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test: add direct IPhreeqcReader
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2025-07-29 13:45:57 +02:00 |
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Marco De Lucia
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22e1fae555
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MDL/golem: some cosmetic fixes
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2025-07-28 20:16:08 +02:00 |
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Marco De Lucia
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6864285820
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MDL/golem: added bunch of getMatrix* getters and poet/test/testGetters.cpp
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2025-07-28 20:02:35 +02:00 |
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Max Luebke
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cdd360fc2c
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Engine: add error handling after run
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2025-07-28 14:26:13 +02:00 |
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Max Luebke
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52cd3ed731
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PhreeqcMatrix constructor: add error check after reading script
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2025-07-28 14:15:19 +02:00 |
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Marco De Lucia
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979cc7dec0
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latest debugging script
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2025-07-28 13:09:31 +02:00 |
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Marco De Lucia
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64d9685b97
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testGolemRunner + example
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2025-07-28 12:26:20 +02:00 |
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Max Luebke
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281595c39f
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solution: update with tc and patm in setter
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2025-07-28 12:13:10 +02:00 |
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Max Luebke
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265cd0ae27
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kinetics: add "kin" suffix to rate names
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2025-07-28 11:42:31 +02:00 |
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Max Luebke
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31250c0857
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solution: add tc and patm to essential list
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2025-07-28 11:32:30 +02:00 |
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Marco De Lucia
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4ea034e4e3
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added SolVol, pH and pe to (essentials)
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2025-04-03 14:57:07 +02:00 |
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Max Lübke
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8ec2e55779
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feat: Optional redox states of species in solution
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2024-12-18 17:12:07 +01:00 |
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Max Luebke
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2c8c311934
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fix: remove H(0) and O(0) from SolutionWrapper getter/setter
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2024-12-16 14:31:59 +01:00 |
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Max Luebke
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46e166c678
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feat: add option to include H(0) and O(0) in PhreeqcMatrix constructor and related functions
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2024-12-16 10:22:12 +01:00 |
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Max Luebke
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2cdfad0e9f
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refactor: reorganize includes and forward declarations in PhreeqcKnobs and PhreeqcMatrix
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2024-12-05 18:09:24 +00:00 |
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Max Lübke
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38268b4aad
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feat: add support for ignoring specified cells in simulation run
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2024-12-04 09:06:40 +00:00 |
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Max Lübke
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52f61f6db0
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test: update PhreeqcEngine tests to skip Charge, H(0), and O(0) values
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2024-12-04 08:07:40 +00:00 |
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Max Lübke
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87e210752d
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Merge branch 'mdl/fixRunner' into 'poet'
Mdl/fix runner
See merge request naaice/iphreeqc!18
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2024-12-03 10:35:13 +01:00 |
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Max Lübke
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7e370d8892
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feat: add golemrunner executable and link with IPhreeqcPOET
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2024-12-03 09:33:18 +00:00 |
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Marco De Lucia
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db0844599f
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add dolo.pqi
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2024-12-03 09:55:15 +01:00 |
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Max Lübke
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d19d0bc695
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feat: integrate PhreeqcKnobs into PhreeqcMatrix; add getKnobs method and update Engine initialization
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2024-12-03 08:07:15 +00:00 |
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Max Lübke
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863fb146c8
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feat: add PhreeqcKnobs class for managing knob parameters; update CMakeLists.txt and add tests
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2024-12-03 08:00:37 +00:00 |
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Max Lübke
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cb4a64efbb
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refactor: remove unused includes from PhreeqcMatrix.hpp and Phreeqc.h
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2024-12-03 06:53:14 +00:00 |
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Marco De Lucia
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f6f89a1161
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Fixed commit
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2024-12-02 18:20:02 +01:00 |
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Max Lübke
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52493bf4f4
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feat: add PhreeqcRunner class and integrate with PhreeqcMatrix; refactor constructors and update CMakeLists.txt
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2024-11-22 13:57:13 +00:00 |
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Max Lübke
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64156134bd
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refactor: reorganize CMakeLists.txt to define source files and integrate testing
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2024-11-22 13:57:13 +00:00 |
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Max Lübke
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969a4cbefd
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refactor: add default destructor for PhreeqcMatrix class
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2024-11-08 12:46:59 +01:00 |
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Max Lübke
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fc9057c2f9
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refactor: change ESSENTIALS array type to const char* for better backward compatibility with gcc 11
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2024-11-07 13:41:34 +01:00 |
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Max Lübke
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7cc00e335a
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Bump Phreecq to version 3.8.2
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2024-10-23 13:43:30 +02:00 |
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Max Lübke
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fd32253456
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feat: add test for negative time step
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2024-10-23 13:06:32 +02:00 |
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Max Lübke
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ef887290cb
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test: Add PhreeqcEngine tests
fix: Handle reordering of Equilibrium components by Phreeqc
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2024-10-23 13:04:50 +02:00 |
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Max Lübke
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5478ade84e
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feat: add function to query wether a cell id exists
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2024-10-23 11:06:33 +02:00 |
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Max Lübke
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32aa5527df
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test: Load databases and scripts during runtime
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2024-10-23 10:28:28 +02:00 |
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Max Lübke
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26f6e11177
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feat: add H(0) and O(0) to solution list
refactor: Remove knowledge on "fixed" solution entries from non-wrapper functions
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2024-10-23 10:01:49 +02:00 |
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Max Lübke
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c046e907b4
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WIP: fix solution heterogeneity
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2024-10-16 14:59:24 +02:00 |
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Max Luebke
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ee940d20e4
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Improve usability outside POET
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2024-10-16 14:43:01 +02:00 |
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Max Luebke
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e3c3e890df
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refactor: Enable std::map::contains only when cpp >= 20 is defined
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2024-09-10 18:09:51 +02:00 |
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Max Lübke
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6fd2e96411
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refactor: Update C++ standard to c++20 in IPhreeqcPOET target
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2024-09-10 09:11:28 +02:00 |
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Max Lübke
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324810368e
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feat: remove header dependency to c++20 features
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2024-09-10 09:11:13 +02:00 |
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Max Lübke
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bd1cbceb2c
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Merge branch 'ml/kinetic-names' into 'poet'
refactor: Comment out unused code in KineticWrapper::names(), leading to name duplication
See merge request naaice/iphreeqc!8
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2024-08-29 08:46:47 +02:00 |
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Max Lübke
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48e65d87ad
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refactor: Comment out unused code in KineticWrapper::names(), leading to doubling of names
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2024-08-29 08:25:14 +02:00 |
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