Max Lübke
480dd146f4
BREAKING CHANGE: Enable Surface/Exchange using new API of PhreeqcEngine
2024-05-06 10:01:57 +00:00
Max Luebke
d7c23c6b3c
Fix build process to only produce benchmarks when needed
2024-04-15 09:10:11 +00:00
Max Lübke
e11caba0b3
Fix grid size assignment in GridInit.cpp
2024-04-12 12:35:43 +00:00
Max Luebke
c42b335aae
Refactor build file generation
2024-04-08 20:31:36 +00:00
Max Luebke
a2f04836a4
Refactor benchmark files to current POET input expectations
2024-04-08 20:31:36 +00:00
Max Luebke
e6092c9166
Add dolo_inner benchmark
2024-04-05 08:34:41 +00:00
Max Luebke
a24b4f5f51
Move old benchmark files into old subdir
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Move new benchmark files from `het` folder
2024-04-05 08:33:26 +00:00
Max Luebke
d07cfd3465
Add functions for checking sign and negativity in dol.pqi and dolo_200.R
2024-04-04 09:27:27 +00:00
Max Lübke
2b6f17f18c
Update iterations and dt values in dolo_200_rt.R
2024-04-03 16:46:50 +02:00
Max Luebke
9976538c11
Update solution parameters in dol.pqi
2024-04-03 14:25:04 +00:00
Max Luebke
41b811f048
Update runtime and test scripts
2024-04-03 10:46:54 +00:00
Max Lübke
7aea66387a
Update units in dol.pqi
2024-04-03 10:59:31 +02:00
Max Lübke
13b6cf6549
Update Calcite and Dolomite parameters in dol.pqi
2024-04-03 10:08:37 +02:00
Max Lübke
4468945dec
Update out_save in dolo_200_rt.R
2024-04-03 10:08:02 +02:00
Max Luebke
246fbf4434
Add check_sign_cal_dol_dht and fuzz_input_dht_keys functions
2024-04-02 20:35:28 +00:00
Max Luebke
c667bee7d8
Add DHT functionality, still need to be validated
2024-04-02 14:14:19 +00:00
Max Luebke
b229377adb
Add chemistry initialization to InitialList class
2024-04-02 12:06:55 +00:00
Max Luebke
14b111662d
Add dolo_200_rt.R, dol.pqi, and dolo_200.R files for simulation setup
2024-04-02 11:41:38 +00:00
Max Lübke
0bfc95bb52
Add Basic heterogeneous diffusion functionality
2024-03-27 20:34:48 +00:00
Max Luebke
8cd69bcde4
Update grid and diffusion setup in test.R
2024-03-19 22:03:22 +00:00
Max Luebke
31d09ecc27
Update CMakeLists.txt and add new files for barite_het simulation
2024-03-13 17:11:53 +01:00
Max Lübke
42e740beb9
Fix broken Dolo large benchmark
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Update surfex to a larger grid size
2024-03-01 12:57:42 +01:00
Max Lübke
19429516a9
Update initial and boundary conditions for dolo large model
2024-02-26 12:34:42 +01:00
Marco De Lucia
3f89321e71
fix: updated bench/barite/{barite.R, barite_interp_eval.R}, added bench/barite/barite_200.R
2024-01-12 12:50:54 +01:00
Max Lübke
2204f0f793
Update file dolo_interp_long.R
2023-11-21 16:25:50 +01:00
Marco De Lucia
30e510f8ff
docs: README for surfex bench
2023-08-26 18:39:50 +02:00
Marco De Lucia
9c68f9d979
fix: stdout time for diffusion step. Fixes in READMEs
2023-08-26 17:34:21 +02:00
Marco De Lucia
d32141bed2
docs: readmes for dolo & barite
2023-08-26 17:22:22 +02:00
Marco De Lucia
ce31648c07
ICs, BCs, fixes
2023-08-26 14:24:26 +02:00
Marco De Lucia
b178dbb082
refs, eqs and text
2023-08-26 13:55:06 +02:00
Marco De Lucia
8e9a31a29e
more eqs and text
2023-08-26 13:41:00 +02:00
Marco De Lucia
7b1b247253
eqs and text
2023-08-26 13:10:17 +02:00
Marco De Lucia
273844d073
some fixes
2023-08-26 12:50:12 +02:00
Marco De Lucia
a9a4fe0d0e
Revert "Update file README.org"
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This reverts commit 462cf2f08e7426661b419a2f52bb48287f847d94
2023-08-26 12:49:31 +02:00
Marco De Lucia
462cf2f08e
Update file README.org
2023-08-26 12:32:47 +02:00
Marco De Lucia
a57301d641
doc: testing src_latex in README.org
2023-08-26 12:29:31 +02:00
Marco De Lucia
5094233e12
doc: added bench/barite/README.org
2023-08-26 12:26:52 +02:00
Max Luebke
c5a991c4c9
feat: implement SEXP export of Field structure
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feat: implement NamedVector based on Rcpp::NumericVector
feat: remove hard coded checks and substitute by R hook functions,
defined in the input script
refactor: modify API of DHT_Wrapper/InterpolationModule to expect a work
package structure, where input/output values are stored as 2D vectors
test: add tests for NamedVector
test: extend tests for Field
2023-08-17 10:51:54 +02:00
Max Luebke
37ee74faaf
perf: remove unused parameters from paramlist and parameter structure
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doc: update doc to latest changes
data: update benchmarks to latest changes
2023-08-02 14:00:14 +02:00
Max Luebke
0c2597d97f
feat: introduce LookupKey and rounding schemes
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feat: implement data clustering using PHT
feat: implement interpolation
refactor: use named vector for DHT species definition and significant digits
data: remove unusable input scripts
data: move Phreeqc database to benchmark dir
refactor: rename dolomite benchmark directory
refactor: remove DHT prop type from input script
2023-08-01 18:34:50 +02:00
Max Lübke
f9da7830f2
fix: re-enable DHT correctly
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feat: store excess H and O instead of total values
2023-04-24 16:58:48 +02:00
Max Luebke
89fc291e79
BREAKING CHANGE: use Field data structure instead of plain 1D vector to
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store concentrations
2023-04-24 14:25:55 +02:00
Max Luebke
5492560f6c
feat: add surface module
2023-04-17 15:52:27 +02:00
Max Luebke
3fdf586e0d
BREAKING CHANGE: use dump mechanism of PhreeqcRM-GFZ to get and set
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internal variables
feat: enables exchange
data: added exchange only benchmark
data: applied required changes to benchmarks
2023-04-17 12:37:43 +02:00
Max Luebke
5c540af2bf
build: add benchmarks to install target
2023-04-13 17:17:36 +02:00
Marco De Lucia
38abf31632
add bench/barite
2023-04-11 14:58:48 +02:00
Max Lübke
2020a25409
fix: converting to data frames substitutes special chars to '.'
2023-03-07 13:44:41 +01:00
Marco De Lucia
27b94065ea
data: added surfex benchmark
2023-03-07 13:44:41 +01:00
Max Luebke
e6819b59bc
BREAKING CHANGE: Introduce ChemistryModule as extension of PhreeqcRM
2023-03-07 13:44:41 +01:00
Max Luebke
74b1e466df
build: add dolo_diffu_large to install list
2023-01-24 16:47:56 +01:00
