Max Luebke
bac6a67702
test: add test cases for Field class
2023-03-03 15:41:11 +01:00
Max Luebke
a08565582e
chore: add doctest as dependency
2023-03-03 15:41:11 +01:00
Max Luebke
ca478f8901
feat: add Field data structure as substitution of field declaration
...
using std::vector
2023-03-03 15:41:11 +01:00
Max Lübke
2d956d8526
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
744d98d4c2
ci: add automatic release creation on tag
2023-02-09 17:28:25 +00:00
Max Lübke
3a90b9ce49
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
8abb00a5f5
fix: remove rounding to significant digit +1
2023-02-06 14:04:50 +01:00
Max Lübke
8823a316ac
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
26ba5394a3
build: add dolo_diffu_large to install list
2023-01-24 16:47:56 +01:00
Max Luebke
0222aa8a72
fix: check of existence of objects in R setup list
2023-01-24 16:46:18 +01:00
Max Lübke
28bf539bec
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
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
Max Luebke
50ae55d1c5
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
76d9e0eb5a
fix: calculation of wp_sizes_vector
2023-01-24 16:11:01 +01:00
Marco De Lucia
c20387b3af
Adding scheme to README
2023-01-24 16:10:08 +01:00
Max Lübke
13cc9ba845
fix: set porosity to 1 (hardcoded for now)
2023-01-24 16:10:08 +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
799df93609
fix: set all values less than 10E-14 to zero
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
Max Lübke
3c6b1f5cfb
use "native" input as rounding without pH/pe calculation
2023-01-24 16:10:08 +01:00
Max Lübke
dfdd890410
adding different cases of prop types and zero value
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
Max Lübke
f93cdd4191
refactor: pass work packages as constant reference to DHT functions
2023-01-24 16:10:08 +01:00
Max Lübke
596ca9b15f
util: provide conversion of new rounding scheme in ReadDHT
2023-01-24 16:10:08 +01:00
Max Lübke
dc39011df5
build: add option to enable DHT debug infos
2023-01-24 16:10:08 +01:00
Max Lübke
c8ac098efb
fix: handle negative values in keyelement with significant as signed integer
2023-01-24 16:10:08 +01:00
Max Lübke
48327d29b1
feat: use new rounding function and datatype for keys
2023-01-24 16:10:08 +01:00
Max Lübke
2773a2837f
refactor: move key and data size calculation to DHT_Wrapper
2023-01-24 16:10:08 +01:00
Max Lübke
9645d31332
perf: return SimParams as const
2023-01-24 16:10:08 +01:00
Max Lübke
bd968bd778
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
8747917832
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
1b3420c35e
refactor: remove comments from code in Grid class
2023-01-23 15:06:27 +01:00
Max Lübke
5163e5f928
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
376e7eab80
refactor: make Grid class a bit more generic
2023-01-23 14:57:26 +01:00
Marco De Lucia
77b3f13068
doc: update README.md
2023-01-06 10:56:05 +01:00
Max Luebke
f33ffbd82b
fix: bring back old time and dt output to RDS file
2023-01-06 10:56:05 +01:00
Marco De Lucia
ab786e75da
refactor: apply changes from MDL
2023-01-06 10:56:05 +01:00
Max Luebke
f479f82a07
fix: setting of inner constant cells
2023-01-06 10:56:05 +01:00
Max Luebke
bae7d769e7
BREAKING CHANGE: utilize PhreeqcRM and bring back old DHT bindings
2023-01-06 10:56:01 +01:00
Max Luebke
f7dd417c14
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
f2c81df096
BREAKING CHANGE: substitute R bindings of Phreeqc by PhreeqcRM
2023-01-06 10:51:03 +01:00
Max Lübke
7897c27644
perf: delete DHT object after shutdown
2023-01-06 10:51:03 +01:00
Max Luebke
0a8d2613e6
chore: remove unusable input script from install macro
2023-01-06 10:51:02 +01:00
Max Luebke
788513ff83
fix: missing namespace of phreeqcrm leads to ambiguous macro names
2023-01-06 10:51:02 +01:00
Max Luebke
af9a216e83
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
c8453e48ca
feat: Add phreeqcrm as submodule
2023-01-06 10:51:02 +01:00
Max Luebke
100b3746f5
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
