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Author SHA1 Message Date
Max Lübke
3ad62fc101 refactor: Rename IPhreeqcPOET to litephreeqc 2025-03-03 13:45:31 +01:00
Max Lübke
7c2eed2d03 chore: Add LICENSE.txt for poet directory 
refactor: Rename 'poet' directory to 'litephreeqc'
 2025-03-03 13:38:48 +01:00
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
Darth Vader
efc186d887 Merge commit 'd7add6c470a3941ddca7923366c7b762e7ad095e' 2024-11-19 21:21:33 +00:00
Darth Vader
d7add6c470 Squashed 'phreeqc3-examples/' changes from 14217984..8bf42359 
8bf42359 [phreeqc3] Updated outputs for 3.8.5

git-subtree-dir: phreeqc3-examples
git-subtree-split: 8bf423592e4a25662a9204d8da692f90dd6a4f45
 2024-11-19 21:21:32 +00:00
Darth Vader
cb34d045ce Merge commit 'f8e7a9b6e3ec6398ed657c0c8355a3c66906115f' 2024-11-19 20:21:50 +00:00
Darth Vader
f8e7a9b6e3 Squashed 'phreeqc3-examples/' changes from 48e4f323..14217984 
14217984 Re-encoded ex22 to utf-8

git-subtree-dir: phreeqc3-examples
git-subtree-split: 1421798482260cc1490c159749ca5554b3f4e391
 2024-11-19 20:21:50 +00:00
Charlton, Scott R.
d6b0081a8b
Merge pull request #62 from scharlton2/61-cran-build-failing-due-to-non-ascii-examples 
Re-encoded ex22 to utf-8
 2024-11-19 13:17:19 -07:00
Charlton, Scott R.
4507e96f79 Re-encoded ex22 to utf-8 2024-11-19 12:56:43 -07:00
Darth Vader
048b92e3dd Merge commit '3e1c0d11a21bedfeb288ed4a8737d0a9287e2e7f' 2024-11-19 01:18:44 +00:00
Darth Vader
3e1c0d11a2 Squashed 'src/' changes from ce34aa5e..7bae85a3 
7bae85a3 Merge commit '80bf22d292021bc23620baa144f0a685fa73a82f'
80bf22d2 Squashed 'phreeqcpp/' changes from b576c75..c369020
3fd5b896 59 compiler error on macos (#60)

git-subtree-dir: src
git-subtree-split: 7bae85a32f92ccc7ebb8e658fd4f4d16b20217c0
 2024-11-19 01:18:43 +00:00
Charlton, Scott R.
2c3c7334b7
59 compiler error on macos (#60) 
* Closes usgs-coupled/iphreeqc#59
 2024-11-18 18:10:42 -07:00
Darth Vader
21df9497a0 Squashed 'src/' changes from 57b3a6cd..ce34aa5e 
ce34aa5e Merge commit '8184121c90728d5026fa0485302e4584a559ffd8'
8184121c Squashed 'phreeqcpp/' changes from f5587da..b576c75

git-subtree-dir: src
git-subtree-split: ce34aa5e05ddf53f5b3b7ae2240437d31a736f4a
 2024-11-18 21:29:52 +00:00
Darth Vader
02d8641328 Merge commit '21df9497a0c5083f8e6add67e29601662ff47598' 2024-11-18 21:29:52 +00:00
Darth Vader
81f3c709a1 Merge commit 'b0adf3f16b2ec47984b51a737f38ce0bc5287672' 2024-11-18 21:27:30 +00:00
Darth Vader
b0adf3f16b Squashed 'phreeqc3-doc/' changes from 70e57ae2..fd438d3e 
fd438d3e slight changes to Release.txt
ef355d83 tweak to Release.txt
a75db3f6 Merge branch 'master' into mix_error
44aaa0e6 updated Release.txt for diffuse layer error.

git-subtree-dir: phreeqc3-doc
git-subtree-split: fd438d3e1f3c02dafee64fa92caea2a4c65344e8
 2024-11-18 21:27:30 +00:00
Darth Vader
1f98a67f94 Merge commit '90cf51d443206ded5301a993908f2547259bbb70' 2024-11-14 19:23:41 +00:00
Darth Vader
90cf51d443 Squashed 'phreeqc3-doc/' changes from 1cc308a1..70e57ae2 
70e57ae2 Added PHREEQCI fix

git-subtree-dir: phreeqc3-doc
git-subtree-split: 70e57ae2d734c2f7e7985f3361c6b10be6fc3324
 2024-11-14 19:23:41 +00:00
Darth Vader
5f272b1fe3 Squashed 'src/' changes from 2d390157..57b3a6cd 
57b3a6cd Merge commit 'b34eedb91d08cd3b5fd34a70311fad8c14c7854d'
b34eedb9 Squashed 'phreeqcpp/' changes from ccb9ba3..f5587da

git-subtree-dir: src
git-subtree-split: 57b3a6cd39393db8b91ec6b40325addb453d10e2
 2024-11-14 01:39:23 +00:00
Darth Vader
e5c236a366 Merge commit '5f272b1fe3cfa93d5e5512461e41d049fc3a00be' 2024-11-14 01:39:23 +00:00
Darth Vader
777e6ee471 Squashed 'phreeqc3-examples/' changes from 4a6ad41a..48e4f323 
48e4f323 [phreeqc3] Updated outputs for 3.8.4
ae35abae fixed ex22 for graphing. Updated RELEASE.TXT
6dbd4864 Tony's changes to example 22

git-subtree-dir: phreeqc3-examples
git-subtree-split: 48e4f3231506cb50a96f0064e3ce6fb2e52565ea
 2024-11-14 01:37:20 +00:00