Marco De Lucia
5ce26df771
MDL: replaced all cout/cerr with macros MSG, ERRMSG...
2023-08-09 12:22:03 +02:00
Marco De Lucia
bb6ebf6ada
MDL: add stdout message from initialisation in SimParams
2023-08-09 09:50:09 +02:00
Max Luebke
a69ee81325
fix: pass copy of map to DHT parsing
2023-08-04 13:40:20 +02:00
Max Luebke
b040f6d8c4
fix: use output index also for weighting
2023-08-03 21:23:50 +02:00
Max Luebke
0f51d9dfef
fix: apply weights to output values (rates) instead of input values
2023-08-03 17:22:59 +02:00
Max Luebke
15ac79673a
Merge branch 'ml-doc' into v0.x
2023-08-02 14:00:44 +02:00
Max Luebke
55f3be8c18
perf: remove unused parameters from paramlist and parameter structure
...
doc: update doc to latest changes
data: update benchmarks to latest changes
2023-08-02 14:00:14 +02:00
Max Luebke
dd1fc5214e
fix: remove mass balance check
2023-08-01 23:19:16 +02:00
Max Luebke
999ecac139
feat: introduce LookupKey and rounding schemes
...
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
2469e0fa23
refactor: remove DHT prop type from input script
2023-07-21 17:24:25 +02:00
Max Luebke
eecf8d2b63
refactor: remove support for PhreeqcRM support
2023-07-21 12:43:57 +02:00
Max Luebke
713067c48a
build: build one poet library
2023-07-21 12:35:55 +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
...
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
...
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
...
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
e3fcafcf1c
fix: wrong key size in DHT
2023-04-05 11:46:10 +02:00
Max Luebke
bd559f12c7
fix: remove openssl includes
2023-03-31 15:18:56 +02:00
Max Luebke
3cce4ab9b8
build: remove crypto library as dependency
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
...
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
...
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
...
using std::vector
2023-03-03 15:41:11 +01:00
Max Luebke
8abb00a5f5
fix: remove rounding to significant digit +1
2023-02-06 14:04:50 +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
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
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
Max Lübke
f93cdd4191
refactor: pass work packages as constant reference to DHT functions
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 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 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
...
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
