This dataset contains a Docker image that provides a complete computational environment for reproducing the numerical calculations presented in our manuscript. The image includes pre-built installations of DuMuX and Reaktoro, configured to run our specific simulation cases.

Contents

docker_image_paper_reviewer.tar (8.8 GB): Docker image containing the full computational environment

Running Simulations and Data Transfer

Create and prepare the output directory:
    mkdir output
    chmod 777 output

Load the image into Docker:
    docker load < docker_image_paper_reviewer.tar

Run the container with mounted output directory:
    docker run -itv ./output:/home/reviewer/output reviewer_docker_new

To detach from the container without stopping it:
    Press Ctrl+P followed by Ctrl+Q

To reenter a detached container:
    docker ps
    Find your container ID, then:
    docker attach CONTAINER_ID

Inside the container, run the DuMuX simulation:
    cd ${DUMUX_BATCH_DIR}/build-cmake/test/reaction_rate/
    ./test_ReactionRate

Run the Reaktoro simulations:
    cd ${REAKTORO_BATCH_DIR}/build
    ./calcite_dissolution_corrected
    ./calcite_dissolution_palandri_kharaka

Copy results to the mounted output directory:
    cd ${DUMUX_BATCH_DIR}/build-cmake/test/reaction_rate/
    cp dumux-corrected.csv ${OUTPUT_DIR}/
    cd ${REAKTORO_BATCH_DIR}/build
    cp reaktoro-palandri-kharaka.csv ${OUTPUT_DIR}/
    cp reaktoro-corrected.csv ${OUTPUT_DIR}/

Exit the container:
    Type exit or press Ctrl+D

The results are now available in your local './output' directory

Security Notice This Docker container requires elevated privileges to run. While we ensure no malicious content is included, as with any third-party software requiring elevated privileges, users should exercise appropriate caution. For maximum security, users can alternatively build the environment themselves using our publicly available Dockerfile and installation instructions at: Git Repository

Alternative Installation For users who prefer to build the environment manually or cannot use the provided Docker image, please refer to our Git Repository which contains:

Source Code of Simulations
Complete Dockerfile
Manual installation instructions
All necessary source code and configuration files

DUNE, 2.9

DuMuX, 3.9

Reaktoro, 2.12.5

Use persistent identifiers from Software Heritage (

) to cite individual files or even lines of the source code.