Max Luebke
357936b639
test: add test cases for Field class
2023-03-03 15:41:11 +01:00
Max Luebke
1129761df3
chore: add doctest as dependency
2023-03-03 15:41:11 +01:00
Max Luebke
86db80ffc3
feat: add Field data structure as substitution of field declaration
...
using std::vector
2023-03-03 15:41:11 +01:00
Max Lübke
a579f30bcb
Merge branch 'ci-release' into 'main'
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ci: add automatic release creation on tag
See merge request sec34/port!17
2023-02-09 18:28:40 +01:00
Max Luebke
dcfb75adee
ci: add automatic release creation on tag
2023-02-09 17:28:25 +00:00
Max Lübke
c9859aa206
Merge branch 'fix-rounding' into 'main'
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fix: remove rounding to significant digit +1
See merge request sec34/port!16
2023-02-06 14:05:48 +01:00
Max Luebke
7639bcb045
fix: remove rounding to significant digit +1
2023-02-06 14:04:50 +01:00
Max Lübke
96a71b2a32
Merge branch 'fix-r-code' into 'main'
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Fix r code
See merge request sec34/port!15
2023-01-24 16:48:41 +01:00
Max Luebke
74b1e466df
build: add dolo_diffu_large to install list
2023-01-24 16:47:56 +01:00
Max Luebke
535ed489b3
fix: check of existence of objects in R setup list
2023-01-24 16:46:18 +01:00
Max Lübke
247e5ffe73
Merge branch 'dht-rounding' into 'main'
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Merge latest changes including DHT rounding and code refactoring
See merge request sec34/port!14
2023-01-24 16:11:37 +01:00
Max Luebke
dc75c65b88
R: enable control of output after each iteration
2023-01-24 16:11:03 +01:00
Max Luebke
8ba796c178
data: adapt benchmarks to results of meeting
2023-01-24 16:11:03 +01:00
Max Luebke
8142a10d00
refactor: combine DHT results to one struct
...
This struct stores both used keys and resulting data with work package
size and Phreeqc mapping during call of `checkDHT`.
This makes a second fuzzing of keys during `fillDHT` obsolete.
2023-01-24 16:11:03 +01:00
Max Luebke
f7404110ab
fix: calculation of wp_sizes_vector
2023-01-24 16:11:01 +01:00
Marco De Lucia
5429696d89
Adding scheme to README
2023-01-24 16:10:08 +01:00
Max Lübke
9ffe3da7e1
fix: set porosity to 1 (hardcoded for now)
2023-01-24 16:10:08 +01:00
Marco De Lucia
080b2f99f2
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
9e4aea38e3
fix: set all values less than 10E-14 to zero
2023-01-24 16:10:08 +01:00
Max Lübke
e71369bcdf
data: set signif vector and types
2023-01-24 16:10:08 +01:00
Max Lübke
5ef755744c
build: install scripts under 'share/poet'
2023-01-24 16:10:08 +01:00
Max Lübke
526d61eaa7
use "native" input as rounding without pH/pe calculation
2023-01-24 16:10:08 +01:00
Max Lübke
cd5bbfa9a3
adding different cases of prop types and zero value
2023-01-24 16:10:08 +01:00
Marco De Lucia
4262e36947
Fixed filenames in dolo_diffu_inner
2023-01-24 16:10:08 +01:00
Marco De Lucia
57af37483f
Added "bench" dir with dolo_diffu_inner
2023-01-24 16:10:08 +01:00
Max Lübke
5ef228c27f
refactor: pass work packages as constant reference to DHT functions
2023-01-24 16:10:08 +01:00
Max Lübke
1d37709e98
util: provide conversion of new rounding scheme in ReadDHT
2023-01-24 16:10:08 +01:00
Max Lübke
575d881158
build: add option to enable DHT debug infos
2023-01-24 16:10:08 +01:00
Max Lübke
4118fe4ed0
fix: handle negative values in keyelement with significant as signed integer
2023-01-24 16:10:08 +01:00
Max Lübke
14cb03e746
feat: use new rounding function and datatype for keys
2023-01-24 16:10:08 +01:00
Max Lübke
38d6b299a9
refactor: move key and data size calculation to DHT_Wrapper
2023-01-24 16:10:08 +01:00
Max Lübke
f32a3f3342
perf: return SimParams as const
2023-01-24 16:10:08 +01:00
Max Lübke
6a911962db
Merge branch 'fix-copy-fields' into 'main'
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fix: do pre-copy of fields in grid class
See merge request sec34/port!13
2023-01-23 16:41:12 +01:00
Max Luebke
16eb78ae31
fix: do pre-copy of fields in grid class
...
The idea is to later define chains of module in the input script by
setting an input and output field and the according function to call.
Currently, the code is not ready for such a chain, but the change is
done in advance.
2023-01-23 16:36:54 +01:00
Max Luebke
f53a69f014
refactor: remove comments from code in Grid class
2023-01-23 15:06:27 +01:00
Max Lübke
c25126f877
Merge branch 'refactor_grid' into 'main'
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refactor: make Grid class a bit more generic
See merge request sec34/port!12
2023-01-23 14:58:02 +01:00
Max Luebke
689c55bf32
refactor: make Grid class a bit more generic
2023-01-23 14:57:26 +01:00
Marco De Lucia
fc20d7a7f0
doc: update README.md
2023-01-06 10:56:05 +01:00
Max Luebke
dc036cfcee
fix: bring back old time and dt output to RDS file
2023-01-06 10:56:05 +01:00
Marco De Lucia
a3bd0cef6d
refactor: apply changes from MDL
2023-01-06 10:56:05 +01:00
Max Luebke
2e675d8139
fix: setting of inner constant cells
2023-01-06 10:56:05 +01:00
Max Luebke
ded8fbd0ae
BREAKING CHANGE: utilize PhreeqcRM and bring back old DHT bindings
2023-01-06 10:56:01 +01:00
Max Luebke
8d13748545
refactor: rename ChemSim to ChemSeq
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refactor: introduce new base class BaseChemModule for both sequential
and parallel chemistry module
refactor: iterative loop of simulations in poet application via template
function
This should make the application code more readable.
2023-01-06 10:51:03 +01:00
Max Luebke
aed9cb3395
BREAKING CHANGE: substitute R bindings of Phreeqc by PhreeqcRM
2023-01-06 10:51:03 +01:00
Max Lübke
951aaf06db
perf: delete DHT object after shutdown
2023-01-06 10:51:03 +01:00
Max Luebke
048bf95d25
chore: remove unusable input script from install macro
2023-01-06 10:51:02 +01:00
Max Luebke
df08e38b9a
fix: missing namespace of phreeqcrm leads to ambiguous macro names
2023-01-06 10:51:02 +01:00
Max Luebke
99d937eaf6
refactor: decouple ChemSim to ChemSimSeq and ChemSimPar
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refactor: cleanup of header files
2023-01-06 10:51:02 +01:00
Max Luebke
fbbefc673f
feat: Add phreeqcrm as submodule
2023-01-06 10:51:02 +01:00
Max Luebke
d0307bb48b
fix: replace deprecated calls to MD5 functions
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perf: keep EVP context in memory during lifetime of DHT_Wrapper
2022-12-01 16:46:58 +01:00
