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
