Workflow, scripts, and data for "Ensemble-Based Parameter Estimation for an Unconfined Groundwater Model of a Small Island Considering Tidal Overheight"

Data, scripts, and workflow for the manuscript Haehnel, P., Greskowiak, J., Bormann, H., and Massmann, G. (accepted). Ensemble-Based Parameter Estimation for an Unconfined Groundwater Model of a Small Island Considering Tidal Overheight. Water Resources Research, 62. https://doi.org/10.1029/2025WR041770 This record provides the complete procedure of data preparation, model simulation, simulation post-processing, and analysis performed to obtain the results presented in the aforementioned publication. Brief summary of the record contents For more detailed information refer to "README.pdf". 02_groundwater_data.zip contains workflow, data, and scripts to prepare groundwater monitoring data and perform regression deconvolution on high resolution groundwater level time series 03_tidal_propagation.zip contains reference data for monitoring wells from which high resolution data was available 05_calibration.zip contains workflow, data, and scripts of the parameter estimation procedure for the groundwater model of Norderney. This includes the data preparation, history matching, verification, and the explorative simulations. Since the folder has a large size it was subdivided into several zip archives. The zip archive "05_calibration.zip" conatins the folders "bin", "data", "results", and "scripts". The folders for the history matching and verification simulations are in separate zip archives. Their internal structure in the archive has the required folder structure with "05_calibration/..." so that the folders mentioned below can be merged into folder "05_calibration" when unzipping. Separate zip archives for "05_calibration" are: simulations_pestpp.zip contains the PEST and MODFLOW/SEAWAT files for the updating of the prior parameter distributions, the prior-data conflict resolution, and the history matching simulations_posterior_[XX].zip contains the iMOD-WQ input and output files of the simulations of the verification ensemble, the explorative simulations concerned with individual boundary conditions, and the additional simulations to test the influence of a different saltwater density and the recharge scaling factor on the simulation results. The folder is split up into multiple zip-files for size reasons. figures.zip contains figures as present in the publication and corresponding scripts used to create them. LICENSE.txt contains license information for this record as well as all data and software from external sources which was required in the workflow and is provided in this record. README.pdf describes the contents and structure of this record tables.zip contains tables and data sets as present in the publication and corresponding scripts used to create them. zipsplit.idx lists the directory of all files within the folder "simulations_posterior" in the split zip archives "simulations_posterior_[XX].zip". Required software Scripts are written in Python (Version 3.11.4) and R (Version 4.4.2). Some geospatial tasks were performed with QGIS (Version 3.20.1). Groundwater flow simulations were performed with MODFLOW-2005 (Version 1.12.0), SEAWAT (Version 4.00.5), and iMOD-WQ (Version 5.5) with flopy (Version 3.4.1). MODFLOW and SEAWAT binary executables compiled on a Ubuntu 20.04 system are included in this record. Merging zip-files for folder 'simulations_posterior' The folder containing the workflow of the posterior model was split into multiple zip-files. They are named "simulations_posterior_[XX].zip" where [XX] = 01, 02, 03, … . On Windows, you may merge them into the original folder by extracting all the zip-files "simulations_posterior_[XX].zip" into the same folder. Since the internal structure of each zip archive is as required, this should work automatically when unzipping by chosing to merge folders. On Linux, you may use the terminal and something like cat simulations_posterior_*.zip > simulations_posterior.zip unzip simulations_posterior.zip or do it manually as described for Windows. Changes to version v1.0.0 Some figures were updated during peer review. This mostly affected legend entries and other text in the figures, not the data shown. All changes are in folder "figures", all other folders are identical to version v1.0.0