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Author SHA1 Message Date
Max Lübke
7cc00e335a Bump Phreecq to version 3.8.2 2024-10-23 13:43:30 +02:00
Max Lübke
017d6bd69d Merge branch 'ml/add_h0_o0' into 'poet' 
feat: add H(0) and O(0) to solution list

See merge request naaice/iphreeqc!11
 2024-10-23 13:08:28 +02:00
Max Lübke
fd32253456 feat: add test for negative time step 2024-10-23 13:06:32 +02:00
Max Lübke
ef887290cb test: Add PhreeqcEngine tests 
fix: Handle reordering of Equilibrium components by Phreeqc
 2024-10-23 13:04:50 +02:00
Max Lübke
5478ade84e feat: add function to query wether a cell id exists 2024-10-23 11:06:33 +02:00
Max Lübke
20333ced36 build: replace deprecated call to FetchContent_Populate 2024-10-23 10:40:30 +02:00
Max Lübke
14195b45dc ci: Use ninja as build system 2024-10-23 10:29:54 +02:00
Max Lübke
32aa5527df test: Load databases and scripts during runtime 2024-10-23 10:28:28 +02:00
Max Lübke
26f6e11177 feat: add H(0) and O(0) to solution list 
refactor: Remove knowledge on "fixed" solution entries from non-wrapper functions
 2024-10-23 10:01:49 +02:00
Marco De Lucia
9061e210e6 Merge branch 'ml/improve-API' into 'poet' 
Improve usability outside POET

See merge request naaice/iphreeqc!10
 2024-10-17 14:19:42 +02:00
Max Lübke
c046e907b4 WIP: fix solution heterogeneity 2024-10-16 14:59:24 +02:00
Max Luebke
ee940d20e4 Improve usability outside POET 2024-10-16 14:43:01 +02:00
Max Lübke
e02969c891 Merge branch 'ml/remove-cpp20-api' into 'poet' 
Improve interoperability with exclusive Cpp language features

See merge request naaice/iphreeqc!9
v0.1 		2024-09-10 18:18:56 +02:00
Max Luebke
e3c3e890df refactor: Enable std::map::contains only when cpp >= 20 is defined 2024-09-10 18:09:51 +02:00
Marco De Lucia
9722151735 Selfcontained input in app/ipqEngine 2024-09-10 17:29:52 +02:00
Max Lübke
8c2e1ce8e8 refactor: Update printVectorsAsTable function in ipqEngine.cpp 
- Added "Array Index" column to the table output
 2024-09-10 15:18:49 +02:00
Max Lübke
e42c120518 Add 'app' directory from golem branch 2024-09-10 15:08:55 +02:00
Max Lübke
6fd2e96411 refactor: Update C++ standard to c++20 in IPhreeqcPOET target 2024-09-10 09:11:28 +02:00
Max Lübke
324810368e feat: remove header dependency to c++20 features 2024-09-10 09:11:13 +02:00
Max Lübke
bd1cbceb2c 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
 2024-08-29 08:46:47 +02:00
Max Lübke
48e65d87ad refactor: Comment out unused code in KineticWrapper::names(), leading to doubling of names 2024-08-29 08:25:14 +02:00
Max Lübke
fead98ad38 Merge branch 'ml/fix-cpp-standard' into 'poet' 
Set C++23 standard for IPhreeqcPOET target

See merge request naaice/iphreeqc!6
 2024-08-26 11:22:51 +02:00
Max Luebke
674ac498a9 Set C++23 standard for IPhreeqcPOET target 2024-08-26 11:19:58 +02:00
Max Lübke
9df449db4f Merge branch 'ml/fix-chemistry' into 'poet' 
fix: Add missing "H" and "O" primaries

See merge request naaice/iphreeqc!5
 2024-05-07 12:29:52 +02:00
Max Lübke
e6e5e0d515 fix: Add missing "H" and "O" primaries 2024-05-07 09:52:22 +00:00
Max Lübke
749fdbc2e9 Merge branch 'ml/add_wrapper' into 'poet' 
Add wrapper classes to get/set values of Phreeqc Instance

See merge request naaice/iphreeqc!4
 2024-05-06 11:56:05 +02:00
Max Lübke
9ef1111a39 Update Documentation 2024-05-06 09:53:13 +00:00
Max Luebke
8bdbb7bf6b BREAKING CHANGE: Add wrappers for reactants to get/set values 2024-05-06 09:53:00 +00:00
Max Lübke
4ec8b7006c Merge branch 'add-solution-names-func' into 'poet' 
Add getSolutionNames() method to IPhreeqcPOET.hpp

See merge request naaice/iphreeqc!3
 2024-04-03 14:28:19 +02:00
Max Luebke
c645eea842 Add getSolutionNames() method to IPhreeqcPOET.hpp 2024-04-03 12:28:08 +00:00
Max Lübke
c0c830eab7 Merge branch 'fix-cell-queuing' into 'poet' 
Fix reset of cell queue pointer

See merge request naaice/iphreeqc!2
 2024-04-03 12:45:57 +02:00
Max Luebke
a554c3fa4f Fix reset of cell queue pointer 2024-04-03 10:45:41 +00:00
Max Lübke
daeecf1126 Merge branch 'tmp/ml' into 'poet' 
Add Run_Cells functionality

See merge request naaice/iphreeqc!1
 2024-04-02 13:34:28 +02:00
Max Luebke
3e43e0e6db Fix cell copy functionality in constructor 2024-04-02 11:33:14 +00:00
Max Lübke
f695619875 Add queueCell, dequeueCells, runQueuedCells, setCell, and getCell methods 2024-03-28 14:23:05 +00:00
Max Lübke
d6e7130746 Update IPhreeqcPOET constructor to use LoadDatabaseString and RunString methods 2024-03-19 13:11:33 +00:00
Max Lübke
b34c327377 Refactor getModuleSizes method and remove commented code 2024-03-19 08:57:53 +00:00
Max Luebke
d92ab31765 Refactor API 2024-03-18 23:05:59 +01:00
Max Luebke
54136c8e0c Add module sizes 2024-03-13 23:49:57 +01:00
Max Luebke
f3f86bb4ac Add raw_dumps() function to IPhreeqcPOET.hpp 2024-03-13 16:55:00 +01:00
Max Luebke
9cb2aba57a Add SolutionMapping struct and related methods to IPhreeqc and IPhreeqcPOET classes 2024-03-09 23:51:15 +01:00
Max Lübke
1a644baaba Add poet library and related files 2024-03-08 15:27:52 +01:00
Max Lübke
5422384a43 Ignore additional files and folders 2024-03-08 15:27:46 +01:00
Max Lübke
68f4e7723f Apply patches from GFZ 2024-03-08 15:27:38 +01:00
Darth Vader
ba475ee488 Merge commit 'd59be381ee545f7c2295428fd731d80fb2727b58' 2024-03-05 18:15:01 +00:00
Darth Vader
d59be381ee Squashed 'database/' changes from e0447f7a..9665bd4a 
9665bd4a Updated for ubuntu 22.04

git-subtree-dir: database
git-subtree-split: 9665bd4a81b47793f54efa908511c8caaa890d53
 2024-03-05 18:15:01 +00:00
Darth Vader
a200f387a9 Merge commit '07f1d0d4680fe19cf1d77ea86b6485b319607f96' 2024-03-05 15:44:19 +00:00
Darth Vader
07f1d0d468 Squashed 'src/' changes from 64e51c1d..6fd34ae3 
6fd34ae3 Merge commit '0ebad0eedcbb952d1411042592b4081823abdbf5'
0ebad0ee Squashed 'phreeqcpp/' changes from 9925ceb..87919a0

git-subtree-dir: src
git-subtree-split: 6fd34ae38050a84a6fccf32298615edbfa3f7830
 2024-03-05 15:44:19 +00:00
Darth Vader
7d4df5893d Merge commit 'b96cfe81141ed6734872794468ac9bb321ba9d8b' 2024-03-05 15:41:19 +00:00
Darth Vader
b96cfe8114 Squashed 'src/' changes from ba2ac191..64e51c1d 
64e51c1d Try this to fix warning on Darwin
79518dee fixed ‘nullptr’ was not declared in this scope on ubuntu-16.04

git-subtree-dir: src
git-subtree-split: 64e51c1d13711fd636fc9df7532d21d3584b52aa
 2024-03-05 15:41:19 +00:00