rastogi
0cc0c9cdf6
computeStats not working correctly, Unit Tests added
2025-09-01 12:39:01 +02:00
Max Lübke
62412e8d87
Refactor build process
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Now include/app paths are combined in the src dir.
2024-03-06 11:26:52 +01:00
Max Lübke
384f5bd336
feat: make storage of input values in DHT optional
2023-09-08 22:43:52 +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
ff8da12193
feat: enable interpolation without DHT lookup
2023-08-10 14:15:26 +02:00
Max Luebke
e9969eeb66
fix: add includes to macros
2023-08-09 14:16:09 +02:00
Marco De Lucia
5ce26df771
MDL: replaced all cout/cerr with macros MSG, ERRMSG...
2023-08-09 12:22:03 +02:00
Marco De Lucia
939052968b
MDL: added include/poet/Macros.hpp
2023-08-09 12:20:55 +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 Luebke
3940df0283
refactor: implement R runtime as singleton pattern
2023-07-21 12:51:56 +02:00
Max Luebke
eecf8d2b63
refactor: remove support for PhreeqcRM support
2023-07-21 12:43:57 +02:00
Max Luebke
cab0d78b15
feat: toggle progressbar by commandline option
2023-07-12 12:56:36 +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
b90e180d87
refactor: remove bits/stdint-uintn.h as header
2023-04-17 12:37:43 +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
73d3e5604a
fix: remove unnecessary RoundToZero function from DiffusionModule
2023-04-13 17:26:18 +02:00
Max Luebke
bd559f12c7
fix: remove openssl includes
2023-03-31 15:18:56 +02:00
Max Luebke
af5edfe766
fix: use Murmur hashing for DHT lookup
2023-03-28 14:27:00 +02:00
Max Luebke
1d89835b16
fix: write fields using R after chem simulation
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
39573c1874
refactor: In SimParams, relocate trivial getter/setters to header file
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refactor: change vector data types of dht_signif_vector and
dht_prop_type_vector to both uint32
2023-03-06 18:07:41 +01:00
Max Luebke
2df771cd74
refactor: DHT_Wrapper class
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feat: add setters to DHT_Wrapper to set prop type vector and signif
vector
refactor: remove dependency from SimParams structure
feat: introduce new header defining DHT types
2023-03-06 18:07:41 +01:00
Max Luebke
ca478f8901
feat: add Field data structure as substitution of field declaration
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using std::vector
2023-03-03 15:41:11 +01:00
Max Luebke
50ae55d1c5
refactor: combine DHT results to one struct
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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 Lübke
799df93609
fix: set all values less than 10E-14 to zero
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
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 Luebke
8747917832
fix: do pre-copy of fields in grid class
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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 Luebke
376e7eab80
refactor: make Grid class a bit more generic
2023-01-23 14:57:26 +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 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
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
Max Lübke
794cefdda3
perf: remove RRuntime as there is no need anymore
2022-11-10 16:06:12 +01:00
Max Lübke
bf9f369846
refactor: cleanup of code, renaming of chemsitry module function and some output added to the diffusion module
2022-11-10 16:06:11 +01:00
Max Lübke
5a89c78bbc
feat: enable parallelization with tug
2022-11-10 16:06:11 +01:00
Max Lübke
871a2ec82a
BREAKING CHANGE: integrate 'tug' as diffusion module
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It is now possible to run a simulation for one iteration in sequential
mode without the use of Rmufits.
According scripts are provided.
refactor: TransportSim renamed to DiffusionModule
refactor: parsing of R input script is now done outside of simulation
modules (except ChemSim)
2022-11-10 16:06:08 +01:00
Max Lübke
1783160ba7
build: move headers to include
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build: instead of several libraries, build one lib and link to poet
application
2022-10-05 12:16:53 +02:00
