REHEATFUNQ

REHEATFUNQ is a Python package to estimate regional aggregate heat flow distributions and to identify (fault-generated) surface heat flow anomalies through the scatter that is inherent to the regional heat flow.

Installation

Installing REHEATFUNQ requires a number of common scientific computing packages. REHEATFUNQ uses a pyproject.toml-based build that should install all required dependencies automatically.

If you need to install the dependencies manually, see Dependencies below for a list of dependencies that need to be installed to build REHEATFUNQ. One uncommon package that the REHEATFUNQ installation requires is the loaducerf3 Python package. This package can be installed with the following command after all other dependencies have been installed: bash pip install 'loaducerf3 @ git+https://git.gfz-potsdam.de/ziebarth/loaducerf3' Then, a Pip installation can be performed within the root directory of the REHEATFUNQ source code to install REHEATFUNQ: bash pip install --user . You can also use one of two Docker files that come with this repository. Use bash podman build --format docker -t reheatfunq . or bash sudo docker build -t 'reheatfunq' . to build the container image Dockerfile based on python:slim-bookworm which includes updated dependencies and has a short compilation time.

Alternatively, you can build the reproducible Dockerfile-stable with fixed dependencies at the state of the REHEATFUNQ description paper. See the REHEATFUNQ documentation for more information about how to build the Dockerfile-stable image. Typically, building this image should be as simple as bash bash build-Dockerfile-stable.sh if podman is installed.

Usage

REHEATFUNQ can be used by importing the various module components from the reheatfunq package after installation.

To run the above-mentioned container images, run bash podman run -p XXXX:8888 reheatfunq or bash sudo docker run -p XXXX:8888 reheatfunq where XXXX is a port of choice under which the Jupyter server will be accessible (i.e. http://127.0.0.1:XXXX with token listed in the terminal output of the above command).

Visit the REHEATFUNQ documentation for further usage instructions and documentation of the Python package. A number of Jupyter notebooks are bundled in the jupyter directory of the REHEATFUNQ source distribution.

In case that visiting the website is not an option, the documentation can be built locally by running bash make html from within the docs subdirectory. This requires Sphinx with Autodoc and Napoleon to be installed.

Citation

If you use REHEATFUNQ, please cite the following paper:

Ziebarth, M. J. and von Specht, S.: REHEATFUNQ 1.4.0: A model for regional aggregate heat flow distributions and anomaly quantification, EGUsphere [preprint], https://doi.org/10.5194/egusphere-2023-222, 2023.

This paper explains the REHEATFUNQ model and discusses a couple of performance and resilience analyses of the model.

The archived REHEATFUNQ software package can be cited as follows:

Ziebarth, Malte Jörn (2023): REHEATFUNQ: A Python package for the inference of regional aggregate heat flow distributions and heat flow anomalies. GFZ Data Services. https://doi.org/10.5880/GFZ.2.6.2023.002

You can also consider adding to the citation the REHEATFUNQ version tag you used.

License

REHEATFUNQ is licensed under the GPL-3.0-or-later license. See the LICENSE and COPYING files for more information.

Dependencies

REHEATFUNQ makes use of a number of software packages. It has the following dependencies:

| Language | Packages | | :------: | :------: | | C++ | boost, Eigen, GeographicLib, OpenMP, CGAL & GMP (both through loaducerf3), | | Python | numpy, scipy, Cython, pyproj, loaducerf3, geopandas |

The Jupyter notebooks included with REHEATFUNQ require further Python packages to run:

| Language | Packages | | :------: | :------: | | Python | pdtoolbox, cmcrameri, cmocean, matplotlib, shapely, flottekarte, cmasher, scikit-learn, joblib, requests |

The package pdtoolbox can be installed with the following command: bash pip install 'pdtoolbox @ git+https://git.gfz-potsdam.de/ziebarth/pdtoolbox' The package flottekarte can currently be installed with the following commands (executed in a directory where a FlotteKarte subfolder can be created): bash git clone https://github.com/mjziebarth/FlotteKarte.git cd FlotteKarte bash compile.sh pip install --user .

Furthermore, parts of the pdtoolbox and ziebarthetal2022heatflow packages, both licensed under the GPL-3.0-or-later, are included in the external folder.

Changelog

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[2.0.2] - 2024-09-23

Changed

• Adjust quantileinverter.cpp to refactored code in Boost 1.84.
• Update Boost version in Dockerfile.

[2.0.1] - 2023-01-06

Added

• Added the build-Dockerfile-stable.sh script that automates the Dockerfile-stable build process from a fresh repository.
• Added an import test to the build process of the Dockerfile-stable container.

Changed

• Fixed the container build script for the Dockerfile-stable container.

[2.0.0] - 2023-01-02

Added

• Added a function value cache for the minimum surprise estimate of the gamma conjugate prior. The cache can be generated using the GammaConjugatePrior.minimum_surprise_estimate_cache method and is tied to a specific set of heat flow samples and $a_\mathrm{min}$. The function cache uses binary search to speed up repetitive calls within the SHGO optimization algorithm and can be pickled.
• Added batch evaluation of the maximum Kullback-Leibler distance from a reference GammaConjugatePrior to a set of other prior parameterizations.
• Enable returning the scipy.optimize.OptimizeResult of the SHGO optimization in the gamma conjugate prior minimum surprise estimate.
• Added discovery (on failure) of system NumPy packages in isolated Python build environments in numpy-include.py. Compile and link against that system NumPy version.
• Added option to pass random number generator or seed to HeatFlowAnomalyPosterior for repeatability.
• Added option to pass multiple Anomaly instances with weights to the HeatFlowAnomalyPosterior class. This allows the Bayesian treatment of uncertainties in the heat flow anomaly model or parameters. The discrete anomaly dimension is included in the treatment of the minimum distance criterion by Monte-Carlo sampling. The parameter n_bootstrap allows to control the maximum number of Monte-Carlo samples that are generated.
• Added an internally used piecewise barycentric Lagrange interpolator (BLI) class
• Added use of shgofast Python module for increased performance in SHGO.
• Add notebook A13-Gamma-Landscape.ipynb that implements the point-of-interest (POI) sampling toy model.
• Allow switching of PDF backend (explicit / BLI / Simpson).
• Added CITATION.cff.
• Added optional naive MPMath implementation of the posterior for crosschecking purposes.
• Check whether heat flow anomaly posterior is normalizeable.
• Added facility to query internal state of HeatFlowAnomalyPosterior.
• Add a function to compute the $P_{H,\mathrm{max}}$ possible throughout all permutations.
• Added function determine_restricted_samples to determine fully (if possible) or approximate stochastically the set of permutations according to the $d_\mathrm{min}$ criterion.
• Sped up evaluations of the HeatFlowAnomalyPosterior PDF & CDF(s) by means of interpolation (BLI), parallization, and removal of redundant computations (see 463319c for a complete list)

Changed

• Change likelihood in HeatFlowPredictive and HeatFlowAnomalyPosterior classes to include the latent parameter $j$ that iterates the $d_\mathrm{min}$ permutations.
• Incompatible API changes for some (keyword-)arguments of HeatFlowAnomalyPosterior and HeatFlowPredictive. These changes reflect the model definition changes and the numerical improvements that make some arguments obsolete.
• Internal numerics: rewrite HeatFlowAnomalyPosterior code with templated precision. Simplify parts of this code and fix a number of numeric bugs. Allow precision to be selected from Python.
• Change HeatFlowAnomalyPosterior CDF/cCDF computation to use a divide-and-conquer adaptive Simpson's rule (Lagrange interpolator).
• Internal numerics: series approximation of the difference of $\ln \Gamma$ functions appearing in various parts of the HeatFlowAnomalyPosterior code to eliminate cancellation errors and costly lgamma evaluations.
• Documentation details and fixes
• Github workflow fix
• Minor updates to the notebooks requested in review
• Internal numerics: in GammaConjugatePrior normalization use more robust determination of the maximum of the α-integration.
• Internal: use long double in GammaConjugatePrior normalization.
• Change to pyproject.toml build system.
• Fixed the build of Dockerfile and updated to Debian Bookworm.
• Fixed a problem with the access of NumPy headers in Cython files on some systems in isolated build mode.
• Fix wrong buffer size in marginal_posterior_tail_quantiles_batch.
• Changed the following notebooks in jupyter/REHEATFUNQ for the resubmission of the REHEATFUNQ paper (https://doi.org/10.5194/egusphere-2023-222): 03-Gamma-Conjugate-Prior-Parameters.ipynb, 06-Heat-Flow-Analysis.ipynb, A2-Goodness-of-Fit_R_and-Mixture-Distributions.ipynb, A4-Resilience-to-Other-Distributions.ipynb, A6-Comparison-With-Other-Distributions.ipynb. This includes the convergence analysis of some Monte-Carlo code.
• Updated the Dockerfile-stable image and fix various build issues.
• Fix multiple errors in the $z\rightarrow 1$ (large $P_H$) series approximation.
• Fix multiple numerical errors and bugs in many places of the HeatFlowAnomalyPosterior code, and add various numerical sanity checks (see 463319c)

[1.4.0] - 2023-02-01

Added

• Added a method 'bli' to marginal_posterior_tail_quantiles_batch that uses barycentric Lagrange interpolation of the tail distribution, evaluated at Chebyshev points, to represent the tail distribution when performing a TOMS 748 inversion of the tail quantile. The implementation follows Berruth & Trefethen (2004) Barycentric Lagrange Interpolation. This new method is the new default in HeatFlowAnomalyPosterior.tail_quantiles.
• Added background grid resolution parameters in GammaConjugatePrior.visualize

Changed

• Rewrote QuantileInverter class as a templated class that can work with numeric types of different precision.
• Improve unit labelling in GammaConjugatePrior.visualize.
• Improve jupyter notebook in jupyter/REHEATFUNQ: 03-Gamma-Conjugate-Prior-Parameters.ipynb, A10-Gamma-Sketch.ipynb.
• Fix docstring of HeatFlowAnomalyPosterior.tail_quantiles.

[1.3.3] - 2022-12-18

Added

• Fixed an execution directory in Docker-stable.

[1.3.2] - 2022-12-18

Added

• Clarify license in setup.py

Changed

• Fixed an execution order error in Docker-stable.
• Small fix in A10-Gamma-Sketch.ipynb.

[1.3.1] - 2022-12-18

Added

• Add missing function boost::assertion_failed_msg that caused an undefined symbol error on some systems.

[1.3.0] - 2022-12-18

Added

• Add AnomalyNearestNeighbor class that can perform the heat flow analysis for arbitrary heat flow anomalies sampled at the heat flow data locations.
• Add length() method to AnomalyLS1980 class.
• Add backup Gauss-Kronrod quadrature in heat flow anomaly quantification backend when computing the transition to the large z expansion backend.
• Add new Jupyter notebooks A7-Bias-10-Percent-Tail-Quantile-Alpha-Beta.ipynb, A8-Data-Size-vs-Variance.ipynb, A9-Simple-Heat-Conduction.ipynb, A10-Gamma-Sketch.ipynb, and A11-Sketch-Generate-Permutations.ipynb from paper.
• Add new Jupyter notebook Custom-Anomaly.ipynb that can be used to quickstart the analysis of a custom heat flow anomaly using the AnomalyNearestNeighbor class.
• Add compile option to turn of machine-specific code and tuning.
• Add Docker-stable image that builds all numerical code from scratch, hopefully yielding .

Changed

• Change default unit representation in GammaConjugatePrior.visualize.
• Update notebooks 01-Load-and-filter-NGHF.ipynb, 03-Gamma-Conjugate-Prior-Parameters.ipynb, 04-Global-Map.ipynb, 06-Heat-Flow-Analysis.ipynb, and A5-Uniform-Point-Density.ipynb
• Fix missing installs in Docker image
• Compile Python package binaries in portable mode.
• Replace aborts in tanh_sinh quadrature in ziebarth2022a.cpp by exceptions and add a fallback for one occurrence of tanh_sinh runtime errors.

[1.2.0] - 2022-12-13

Added

• Add amin parameter to heat flow anomaly strength quantification.
• Added different working precisions for the heat flow anomaly strength quantification.
• Make gamma_mle method available in reheatfunq.regional.
• Added pytest testing.
• Added missing import in jupyter/REHEATFUNQ/zeahl22hf/geojson.py.

Changed

• Fix typo leading to incomplete quadrature error estimate in outer_integrand.
• Use precision-dependent tolerance in heat flow anomaly posterior quadrature.
• Add Kahan summation for heat flow anomaly posterior locals.
• Speed up heat flow anomaly posterior CDF and tail distribution via CDFEval class that computes norm and cumulative distribution simultaneously.

[1.1.1] - 2022-12-02

Changed

• Update REHEATFUNQ Jupyter notebooks, mainly unified figure aesthetics.
• Load NGHF uncertainty values as float instead of int.
• Change unit formatting in GammaConjugatePrior visualization.

[1.1.0] - 2022-11-28

Added

• Added the tail_quantiles method of the HeatFlowAnomalyPosterior class. This computes the quantiles for the batch-evaluated CDF.

[1.0.1] - 2022-11-28

Changed

• Fix a C++ standard incompatibility that is compatible with g++ but not with clang++.
• Relax some typing requirements and make typing information compatible with Python 3.8.

[1.0.0] - 2022-11-27

Added

• First release version
• Dockerfile
• Missing Files

Changed

• Various documentation fixes
• Bug involving tanh_sinh on Debian system

[0.1.1-p1] - 2022-11-25

Added

• Install fix for Debian-based Github actions

[0.1.1] - 2022-11-25

Added

• Install fix for Debian-based Github actions

[0.1.0] - 2022-11-25

Added

• First version of REHEATFUNQ.