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Author SHA1 Message Date
Max Lübke
86411e6415 ci(gitlab): update github mirror repository 2025-10-28 11:05:17 +01:00
Max Lübke
c13777f576 ci(github-mirror): add automated repository mirroring 2025-10-15 10:35:28 +02:00
Max Lübke
953c752431 Merge branch 'fix-exchange' into 'poet' 
fix: ensure proper value assignment for exchange totals

See merge request naaice/iphreeqc!31
 2025-09-23 12:09:20 +02:00
Max Lübke
a23a1a9f40 fix: ensure proper value assignment for exchange totals 2025-09-23 12:06:55 +02:00
Max Lübke
24b55af288 Merge branch 'golem' into 'poet' 
Merge features from golem

See merge request naaice/iphreeqc!30
 2025-07-29 14:57:25 +02:00
Max Luebke
9cead329e2 test: cleanup test input files 2025-07-29 14:55:22 +02:00
Max Luebke
b7c2574a0d test: adapt tests to new API 2025-07-29 14:53:15 +02:00
Max Luebke
769b02452d test: add supporto for pure phases in reader 2025-07-29 14:52:47 +02:00
Max Luebke
90c5ec80f4 test: add direct IPhreeqcReader 2025-07-29 13:45:57 +02:00
Marco De Lucia
22e1fae555 MDL/golem: some cosmetic fixes 2025-07-28 20:16:08 +02:00
Marco De Lucia
6864285820 MDL/golem: added bunch of getMatrix* getters and poet/test/testGetters.cpp 2025-07-28 20:02:35 +02:00
Max Luebke
cdd360fc2c Engine: add error handling after run 2025-07-28 14:26:13 +02:00
Max Luebke
52cd3ed731 PhreeqcMatrix constructor: add error check after reading script 2025-07-28 14:15:19 +02:00
Marco De Lucia
979cc7dec0 latest debugging script 2025-07-28 13:09:31 +02:00
Marco De Lucia
64d9685b97 testGolemRunner + example 2025-07-28 12:26:20 +02:00
Max Luebke
281595c39f solution: update with tc and patm in setter 2025-07-28 12:13:10 +02:00
Max Luebke
265cd0ae27 kinetics: add "kin" suffix to rate names 2025-07-28 11:42:31 +02:00
Max Luebke
2f2faae5a2 fix missing ignore names 2025-07-28 11:36:57 +02:00
Max Luebke
31250c0857 solution: add tc and patm to essential list 2025-07-28 11:32:30 +02:00
Marco De Lucia
4ea034e4e3 added SolVol, pH and pe to (essentials) 2025-04-03 14:57:07 +02:00
Max Lübke
6e727e2f89 Merge branch 'ml/optional-redox' into 'poet' 
feat: Optional redox states of species in solution

See merge request naaice/iphreeqc!27
 2024-12-18 17:12:08 +01:00
Max Lübke
8ec2e55779 feat: Optional redox states of species in solution 2024-12-18 17:12:07 +01:00
Max Lübke
c6e14a0ce9 Merge branch 'ml/make-H0-O0-optional' into 'poet' 
feat: add option to include H(0) and O(0) in PhreeqcMatrix constructor and related functions

See merge request naaice/iphreeqc!26
 2024-12-18 17:10:49 +01:00
Max Luebke
2c8c311934 fix: remove H(0) and O(0) from SolutionWrapper getter/setter 2024-12-16 14:31:59 +01:00
Max Luebke
46e166c678 feat: add option to include H(0) and O(0) in PhreeqcMatrix constructor and related functions 2024-12-16 10:22:12 +01:00
Max Lübke
e70be6388f Merge branch 'ml/standalone-header' into 'poet' 
refactor: reorganize includes and forward declarations in PhreeqcKnobs and PhreeqcMatrix

See merge request naaice/iphreeqc!25
 2024-12-05 19:13:45 +01:00
Max Luebke
2cdfad0e9f refactor: reorganize includes and forward declarations in PhreeqcKnobs and PhreeqcMatrix 2024-12-05 18:09:24 +00:00
Max Lübke
bdaea707ab Merge branch 'ml/add_ignore_list_to_runner' into 'poet' 
feat: add support for ignoring specified cells in simulation run

See merge request naaice/iphreeqc!23
 2024-12-04 10:08:14 +01:00
Max Lübke
38268b4aad feat: add support for ignoring specified cells in simulation run 2024-12-04 09:06:40 +00:00
Max Lübke
bf6dac4c3f Merge branch '5-bump-to-upstream-version-3-8-5' into 'poet' 
Resolve "Bump to upstream version 3.8.5"

Closes #5

See merge request naaice/iphreeqc!22
v0.3 		2024-12-04 09:14:19 +01:00
Max Lübke
163bb5ef7b fix: variable names in transport.cpp 2024-12-04 08:11:45 +00:00
Max Lübke
52f61f6db0 test: update PhreeqcEngine tests to skip Charge, H(0), and O(0) values 2024-12-04 08:07:40 +00:00
Max Lübke
486fc6d3cc bump version to 3.8.5 in CMakeLists.txt 2024-12-04 08:07:24 +00:00
Max Lübke
088e15b2c1 Merge tag 'v3.8.5' into 5-bump-to-upstream-version-3-8-5 2024-12-04 08:05:51 +00:00
Max Lübke
87e210752d Merge branch 'mdl/fixRunner' into 'poet' 
Mdl/fix runner

See merge request naaice/iphreeqc!18
 2024-12-03 10:35:13 +01:00
Max Lübke
7e370d8892 feat: add golemrunner executable and link with IPhreeqcPOET 2024-12-03 09:33:18 +00:00
Marco De Lucia
db0844599f add dolo.pqi 2024-12-03 09:55:15 +01:00
Max Lübke
90a2432f03 Merge branch '1-set-knobs-from-original-input-script-for-engines' into 'poet' 
Resolve "Set knobs from original input script for Engines"

Closes #1

See merge request naaice/iphreeqc!19
 2024-12-03 09:10:13 +01:00
Max Lübke
d19d0bc695 feat: integrate PhreeqcKnobs into PhreeqcMatrix; add getKnobs method and update Engine initialization 2024-12-03 08:07:15 +00:00
Max Lübke
863fb146c8 feat: add PhreeqcKnobs class for managing knob parameters; update CMakeLists.txt and add tests 2024-12-03 08:00:37 +00:00
Max Lübke
cb4a64efbb refactor: remove unused includes from PhreeqcMatrix.hpp and Phreeqc.h 2024-12-03 06:53:14 +00:00
Marco De Lucia
f6f89a1161 Fixed commit 2024-12-02 18:20:02 +01:00
Max Lübke
ca2289fd71 Merge branch 'ml/porting-poet-features' into 'poet' 
Port features from POET into IPhreeqc

See merge request naaice/iphreeqc!17
 2024-11-22 14:58:55 +01:00
Max Lübke
52493bf4f4 feat: add PhreeqcRunner class and integrate with PhreeqcMatrix; refactor constructors and update CMakeLists.txt 2024-11-22 13:57:13 +00:00
Max Lübke
64156134bd refactor: reorganize CMakeLists.txt to define source files and integrate testing 2024-11-22 13:57:13 +00:00
Max Lübke
1050a4e156 build: add devcontainer.json + Dockerfile 
chore: remove unneeded build dir
 2024-11-22 13:57:13 +00:00
Darth Vader
51105d4518 Merge commit '5286d9779b0b7a7e46f43070248b68bb586fb6cc' 2024-11-21 00:30:07 +00:00
Darth Vader
5286d9779b Squashed 'phreeqc3-examples/' changes from 8bf42359..09d4a0ba 
09d4a0ba [phreeqc3] (NH4)2SO4 database update from Tony

git-subtree-dir: phreeqc3-examples
git-subtree-split: 09d4a0ba8e3de3165be534cfe76128a746b8e306
 2024-11-21 00:30:07 +00:00
Darth Vader
94d8708795 Merge commit '11997540b7baf54728361eab8f52495f61d84acb' 2024-11-21 00:30:05 +00:00
Darth Vader
11997540b7 Squashed 'database/' changes from 6ff8cfe3..1a221cd7 
1a221cd7 (NH4)2SO4 database update from Tony

git-subtree-dir: database
git-subtree-split: 1a221cd778c932dbc43f6d7601a3e43985f3e935
 2024-11-21 00:30:05 +00:00