Marco De Lucia
44c6e45fef
some fixes
2023-08-26 12:50:12 +02:00
Marco De Lucia
3c530a68d0
Revert "Update file README.org"
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This reverts commit 79ef735be72bfa3461efbef9c1b2b80af0d177f6
2023-08-26 12:49:31 +02:00
Marco De Lucia
79ef735be7
Update file README.org
2023-08-26 12:32:47 +02:00
Marco De Lucia
a5e68fbf34
doc: testing src_latex in README.org
2023-08-26 12:29:31 +02:00
Marco De Lucia
7269b6fc81
doc: added bench/barite/README.org
2023-08-26 12:26:52 +02:00
Max Luebke
a5c8982b98
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
55f3be8c18
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
999ecac139
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
1d484518f0
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
3c5a762f91
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
e214eb1b48
feat: add surface module
2023-04-17 15:52:27 +02:00
Max Luebke
59d65e6e29
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
40188b045c
build: add benchmarks to install target
2023-04-13 17:17:36 +02:00
Marco De Lucia
652f319ce9
add bench/barite
2023-04-11 14:58:48 +02:00
Max Lübke
0692638cb3
fix: converting to data frames substitutes special chars to '.'
2023-03-07 13:44:41 +01:00
Marco De Lucia
d17b758161
data: added surfex benchmark
2023-03-07 13:44:41 +01:00
Max Luebke
a4a5595c9e
BREAKING CHANGE: Introduce ChemistryModule as extension of PhreeqcRM
2023-03-07 13:44:41 +01:00
Max Luebke
26ba5394a3
build: add dolo_diffu_large to install list
2023-01-24 16:47:56 +01:00
Max Luebke
d15c84af58
R: enable control of output after each iteration
2023-01-24 16:11:03 +01:00
Max Luebke
37a473d430
data: adapt benchmarks to results of meeting
2023-01-24 16:11:03 +01:00
Marco De Lucia
cb66842523
MDL: suppressed warnings (hard coded for now); added 1k*2k simulation bench/dolo_diffu_inner_large
2023-01-24 16:10:08 +01:00
Max Lübke
5bb5774cf0
data: set signif vector and types
2023-01-24 16:10:08 +01:00
Max Lübke
b2f987b03c
build: install scripts under 'share/poet'
2023-01-24 16:10:08 +01:00
Marco De Lucia
d58399e595
Fixed filenames in dolo_diffu_inner
2023-01-24 16:10:08 +01:00
Marco De Lucia
ddf3a02a26
Added "bench" dir with dolo_diffu_inner
2023-01-24 16:10:08 +01:00
