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13 Commits

Author SHA1 Message Date
Marco De Lucia
a3bd0cef6d refactor: apply changes from MDL 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 
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 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 
refactor: cleanup of header files
 2023-01-06 10:51:02 +01:00
Max Lübke
f7b2e61589 perf: remove unused R libraries/sources 2022-11-10 16:06:12 +01:00
Max Lübke
f78842c6d6 perf: remove RRuntime as there is no need anymore 2022-11-10 16:06:12 +01:00
Max Lübke
8f89a5268c 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
8dd2bd192d feat: enable parallelization with tug 2022-11-10 16:06:11 +01:00
Max Lübke
b5813d0530 feat: allow more than one iteration in sequential mode 
fix: enable timesteps to simulate
 2022-11-10 16:06:11 +01:00
Max Lübke
28b59ff6c3 BREAKING CHANGE: integrate 'tug' as diffusion module 
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
67a89cde94 build: move headers to include 
build: instead of several libraries, build one lib and link to poet
application
 2022-10-05 12:16:53 +02:00