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NASA NTRS1997

Essentially Non-Oscillatory and Weighted Essentially Non-Oscillatory Schemes for Hyperbolic Conservation Laws

In these lecture notes we describe the construction, analysis, and application of ENO (Essentially Non-Oscillatory) and WENO (Weighted Essentially Non-Oscillatory) schemes for hyperbolic conservation laws and related Hamilton- Jacobi equations. ENO and WENO schemes are high order accurate finite difference schemes designed for problems with piecewise smooth solutions containing discontinuities. The key idea lies at the approximation level, where a nonlinear adaptive procedure is used to automatically choose the locally smoothest stencil, hence avoiding crossing discontinuities in the interpolation procedure as much as possible. ENO and WENO schemes have been quite successful in applications, especially for problems containing both shocks and complicated smooth solution structures, such as compressible turbulence simulations and aeroacoustics. These lecture notes are basically self-contained. It is our hope that with these notes and with the help of the quoted references, the reader can understand the algorithms and code them up for applications.

Shu, Chi-Wang↗

NASA NTRS2015

Maintaining Atmospheric Mass and Water Balance Within Reanalysis

This report describes the modifications implemented into the Goddard Earth Observing System Version-5 (GEOS-5) Atmospheric Data Assimilation System (ADAS) to maintain global conservation of dry atmospheric mass as well as to preserve the model balance of globally integrated precipitation and surface evaporation during reanalysis. Section 1 begins with a review of these global quantities from four current reanalysis efforts. Section 2 introduces the modifications necessary to preserve these constraints within the atmospheric general circulation model (AGCM), the Gridpoint Statistical Interpolation (GSI) analysis procedure, and the Incremental Analysis Update (IAU) algorithm. Section 3 presents experiments quantifying the impact of the new procedure. Section 4 shows preliminary results from its use within the GMAO MERRA-2 Reanalysis project. Section 5 concludes with a summary.

IAU↗

DOE OSTI2021

Implementation of higher-order velocity mapping between marker particles and grid in the particle-in-cell code XGC

The global total-f gyrokinetic particle-in-cell code XGC, used to study transport in magnetic fusion plasmas or to couple with a core gyrokinetic code while functioning as an edge gyrokinetic code, implements a 5-dimensional (5D) continuum grid to perform the dissipative operations, such as plasma collisions, or to exchange the particle distribution function information with a core code. To transfer the distribution function between marker particles and a rectangular 2D velocity-space grid, XGC employs a bilinear mapping. The conservation of particle density and momentum is accurate enough in this bilinear operation, but the error in the particle energy conservation can become undesirably large and cause non-negligible numerical heating in a steep edge pedestal. In the present work we update XGC to use a novel mapping technique, based on the calculation of a pseudo-inverse, to exactly preserve moments up to the order of the discretization space. We describe the details of the implementation and we demonstrate the reduced interpolation error for a tokamak test plasma by using 1st- and 2nd-order elements with the pseudo-inverse method and comparing to the bilinear mapping.

Fusion Plasma↗

DOE OSTI2021

Implementation of higher-order velocity mapping between marker particles and grid in the particle-in-cell code XGC

The global total-f gyrokinetic particle-in-cell code XGC, used to study transport in magnetic fusion plasmas or to couple with a core gyrokinetic code while functioning as an edge gyrokinetic code, implements a five-dimensional continuum grid to perform the dissipative operations, such as plasma collisions, or to exchange the particle distribution function information with a core code. To transfer the distribution function between marker particles and a rectangular two-dimensional velocity-space grid, XGC employs a bilinear mapping. The conservation of particle density and momentum is accurate enough in this bilinear operation, but the error in the particle energy conservation can become undesirably large and cause non-negligible numerical heating in a steep edge pedestal. In the present work we update XGC to use a novel mapping technique, based on the calculation of a pseudo-inverse, to exactly preserve moments up to the order of the discretization space. Here we describe the details of the implementation and we demonstrate the reduced interpolation error for a tokamak test plasma using first- and second-order elements with the pseudo-inverse method and comparing with the bilinear mapping.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

The suitability of differentiable, physics-informed machine learning hydrologic models for ungauged regions and climate change impact assessment

As a genre of physics-informed machine learning, differentiable process-based hydrologic models (abbreviated as δ or delta models) with regionalized deep-network-based parameterization pipelines were recently shown to provide daily streamflow prediction performance closely approaching that of state-of-the-art long short-term memory (LSTM) deep networks. Meanwhile, δ models provide a full suite of diagnostic physical variables and guaranteed mass conservation. Here, we ran experiments to test (1) their ability to extrapolate to regions far from streamflow gauges and (2) their ability to make credible predictions of long-term (decadal-scale) change trends. We evaluated the models based on daily hydrograph metrics (Nash–Sutcliffe model efficiency coefficient, etc.) and predicted decadal streamflow trends. For prediction in ungauged basins (PUB; randomly sampled ungauged basins representing spatial interpolation), δ models either approached or surpassed the performance of LSTM in daily hydrograph metrics, depending on the meteorological forcing data used. They presented a comparable trend performance to LSTM for annual mean flow and high flow but worse trends for low flow. For prediction in ungauged regions (PUR; regional holdout test representing spatial extrapolation in a highly data-sparse scenario), δ models surpassed LSTM in daily hydrograph metrics, and their advantages in mean and high flow trends became prominent. In addition, an untrained variable, evapotranspiration, retained good seasonality even for extrapolated cases. The δ models' deep-network-based parameterization pipeline produced parameter fields that maintain remarkably stable spatial patterns even in highly data-scarce scenarios, which explains their robustness. Combined with their interpretability and ability to assimilate multi-source observations, the δ models are strong candidates for regional and global-scale hydrologic simulations and climate change impact assessment.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2014

On Formulations of Discontinuous Galerkin and Related Methods for Conservation Laws

A formulation for the discontinuous Galerkin (DG) method that leads to solutions using the differential form of the equation (as opposed to the standard integral form) is presented. The formulation includes (a) a derivative calculation that involves only data within each cell with no data interaction among cells, and (b) for each cell, corrections to this derivative that deal with the jumps in fluxes at the cell boundaries and allow data across cells to interact. The derivative with no interaction is obtained by a projection, but for nodal-type methods, evaluating this derivative by interpolation at the nodal points is more economical. The corrections are derived using the approximate (Dirac) delta functions. The formulation results in a family of schemes: different approximate delta functions give rise to different methods. It is shown that the current formulation is essentially equivalent to the flux reconstruction (FR) formulation. Due to the use of approximate delta functions, an energy stability proof simpler than that of Vincent, Castonguay, and Jameson (2011) for a family of schemes is derived. Accuracy and stability of resulting schemes are discussed via Fourier analyses. Similar to FR, the current formulation provides a unifying framework for high-order methods by recovering the DG, spectral difference (SD), and spectral volume (SV) schemes. It also yields stable, accurate, and economical methods.

Huynh, H. T.↗

NASA NTRS1991

Design of an essentially non-oscillatory reconstruction procedure on finite-element type meshes

An essentially non-oscillatory reconstruction for functions defined on finite-element type meshes was designed. Two related problems are studied: the interpolation of possibly unsmooth multivariate functions on arbitrary meshes and the reconstruction of a function from its average in the control volumes surrounding the nodes of the mesh. Concerning the first problem, we have studied the behavior of the highest coefficients of the Lagrange interpolation function which may admit discontinuities of locally regular curves. This enables us to choose the best stencil for the interpolation. The choice of the smallest possible number of stencils is addressed. Concerning the reconstruction problem, because of the very nature of the mesh, the only method that may work is the so called reconstruction via deconvolution method. Unfortunately, it is well suited only for regular meshes as we show, but we also show how to overcome this difficulty. The global method has the expected order of accuracy but is conservative up to a high order quadrature formula only. Some numerical examples are given which demonstrate the efficiency of the method.

Abgrall, R.↗

NASA NTRS2002

Aeroacoustic Flow Phenomena Accurately Captured by New Computational Fluid Dynamics Method

One of the challenges in the computational fluid dynamics area is the accurate calculation of aeroacoustic phenomena, especially in the presence of shock waves. One such phenomenon is "transonic resonance," where an unsteady shock wave at the throat of a convergent-divergent nozzle results in the emission of acoustic tones. The space-time Conservation-Element and Solution-Element (CE/SE) method developed at the NASA Glenn Research Center can faithfully capture the shock waves, their unsteady motion, and the generated acoustic tones. The CE/SE method is a revolutionary new approach to the numerical modeling of physical phenomena where features with steep gradients (e.g., shock waves, phase transition, etc.) must coexist with those having weaker variations. The CE/SE method does not require the complex interpolation procedures (that allow for the possibility of a shock between grid cells) used by many other methods to transfer information between grid cells. These interpolation procedures can add too much numerical dissipation to the solution process. Thus, while shocks are resolved, weaker waves, such as acoustic waves, are washed out.

Blech, Richard A.↗

DOE OSTI2022

Decoding Golden Eagle Movement Behavior from High-Resolution, Variable-Rate Telemetry Data Through Bayesian Filtering

The recent advances in animal tracking technology have enabled the collection of a vast amount of in situ data regarding the movement of wildlife at high spatiotemporal resolution. These data are usually available at variable time resolutions and contains noise (error) originating from GPS fixes. Decoding movement characteristics, particularly of flying animals, from telemetry data while handling these factors is a challenging yet important task for conservation purposes. Typically, this task is broken into two subtasks: resampling, and model calibration. The resampling subtask converts the variable rate positional data into a constant time interval data, while the model calibration subtask uses the resampled data to tune time-invariant parameters of the proposed models. For telemetry data at high temporal resolutions (order of 1 second), it is very challenging to decouple noise from actual movements using interpolation-based resampling techniques. Any errors introduced during resampling can significantly alter the the calibration and prediction attributes of the movement model. We address this problem through a unified Bayesian state-space framework that can handle both the resampling and calibration tasks in a single step. In addition, we use the speed and heading of the bird from telemetry data to regularize the position information of the bird. We use a Kalman filtering approach to include these nonlinearly related motion parameters within the state space framework. We cross-validated to quantify how this inclusion affects the model performance in estimating true bird movements. The relationship between the true state of the bird and environmental and topographical covariates is then represented parametrically. These parameters are then tuned using stochastic sampling strategies like Markov Chain Monte Carlo (MCMC). We use the telemetry data collected from golden eagles in the western USA to demonstrate the applicability of this approach to build a predictive, probabilistic movement model. Our preliminary results show that this approach provides improved predictive performance in terms of capturing higher-order motion parameters such as angular and horizontal accelerations, which may have simpler and more direct relationships with environmental covariates than corresponding speeds. In this talk, we will demonstrate how this state-space approach benefits the prediction capabilities of a movement model in simulating golden eagle paths through a wind power plant in Wyoming given certain atmospheric conditions. The model outcomes are aimed at informing mitigation strategies that can minimize the potential for collisions of golden eagles with wind turbines.

Bayesian methods↗

NASA NTRS1996

Four-Dimensional Oceanic and Atmosperic Data Assimilation with Tropical Rainfall Measuring Mission Data

An oceanic data assimilation system which allows to utilize the forthcoming Tropical Rainfall Measuring Mission (TRMM) data has been developed and applied to the Pacific Ocean to produce the velocity field. The assimilated data will be indispensable to examine the effects of rainfall and its variability on the structure and circulation of the tropical oceans and to assess the impact of global warming due to the increase of carbon dioxide on the ocean circulation system and the marine pollution caused by oil spill and ocean damping of radionuclide. The data will also provide the verification for the oceanic and ocean-atmosphere coupled General Circulation Models (GCM's). The system consists of oceanic GCM, analysis scheme and data. In the system the flow field has been determined to be physically consistent with the observed density field and the sea surface winds derived from the Special Sensor Microwave Imagery (SSM/I) data which drive the ocean current. The time integration has been performed for five years until the flow field near the surface attained the steady state starting from the rest ocean with observed temperature and salinity fields, and the SSM/I surface wind velocity. The resultant flow field showed high producibility of the system. Especially the flow near the ocean surface agreed well with available observed data. The system, for the first time, succeeded to produce the eastward subtropical current which has been discovered in the joint investigation on Kuroshio current (CSK) in the 1960s. To verify the quality of the flow field a trajectory analysis has been carried out and compared with the Algos buoy data. BRIEF DESCRIPTION OF THE DATA ASSIMILATION SYSTEM ## Oceanic GCM and analysis scheme--The basic equations are much the same as used for the GCM's, except for the Newtonian damping terms introduced into the prediction equations for the potential temperature and salinity to maintain these fields as observed. The C grid of 2'lat. by 2'long. in horizontal and the 11 vertical levels are applied to the entire Pacific Ocean. At the east and west ocean boundaries the periodic boundary conditions are applied creating fictitious ocean there. The SMAC Method is used to increase the accuracy of mass conservation. * Data--The JODC temperature and salinity data obtained from 1906 to 1988 are used in the system between Long.100'E. and 60'W. The surface wind data are derived from the SSM/I data by Dr-R. Atlas of NASA/GSFC. The data set contains every 6 hours data from July 1987 to June 1989 on the grid of 2'lat. by 2.5'long. The averaged for the whole period and then interpolated into the 2'lat. by 2'long. grid data are used to force the system. The sea bottom topography data was based on the General Bathymetric Chart of the Ocean (GEBCO) supplied by the Canadian Hydrographic Service under contract with the International Hydrographic Organization and International Oceanographic Commission of UNESCO.

Takano, Kenji↗

NASA NTRS2017

Some Observations on Damage Tolerance Analyses in Pressure Vessels

AIAA standards S080 and S081 are applicable for certification of metallic pressure vessels (PV) and composite overwrap pressure vessels (COPV), respectively. These standards require damage tolerance analyses with a minimum reliable detectible flaw/crack and demonstration of safe life four times the service life with these cracks at the worst-case location in the PVs and oriented perpendicular to the maximum principal tensile stress. The standards require consideration of semi-elliptical surface cracks in the range of aspect ratios (crack depth a to half of the surface length c, i.e., (a/c) of 0.2 to 1). NASA-STD-5009 provides the minimum reliably detectible standard crack sizes (90/95 probability of detection (POD) for several non-destructive evaluation (NDE) methods (eddy current (ET), penetrant (PT), radiography (RT) and ultrasonic (UT)) for the two limits of the aspect ratio range required by the AIAA standards. This paper tries to answer the questions: can the safe life analysis consider only the life for the crack sizes at the two required limits, or endpoints, of the (a/c) range for the NDE method used or does the analysis need to consider values within that range? What would be an appropriate method to interpolate 90/95 POD crack sizes at intermediate (a/c) values? Several procedures to develop combinations of a and c within the specified range are explored. A simple linear relationship between a and c is chosen to compare the effects of seven different approaches to determine combinations of aj and cj that are between the (a/c) endpoints. Two of the seven are selected for evaluation: Approach I, the simple linear relationship, and a more conservative option, Approach III. For each of these two Approaches, the lives are computed for initial semi-elliptic crack configurations in a plate subjected to remote tensile fatigue loading with an R-ratio of 0.1, for an assumed material evaluated using NASGRO (registered 4) version 8.1. These calculations demonstrate that for this loading, using Approach I and the initial detectable crack sizes at the (a/c) endpoints in 5009 specified for the ET and UT NDE methods, the smallest life is not at the two required limits of the (a/c) range, but rather is at an intermediate configuration in the range (a/c) of 0.4 to 0.6. Similar analyses using both Approach I and III with the initial detectable crack size at the (a/c) endpoints in 5009 for PT NDE showed the smallest life may be at an (a/c) endpoint or an intermediate (a/c), depending upon which Approach is used. As such, analyses that interrogate only the two (a/c) values of 0.2 and 1 may result in unconservative life predictions. The standard practice may need to be revised based on these results.

Raju, Ivatury S.↗

DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1986

Uniformly high order accurate essentially non-oscillatory schemes 3

In this paper (a third in a series) the construction and the analysis of essentially non-oscillatory shock capturing methods for the approximation of hyperbolic conservation laws are presented. Also presented is a hierarchy of high order accurate schemes which generalizes Godunov's scheme and its second order accurate MUSCL extension to arbitrary order of accuracy. The design involves an essentially non-oscillatory piecewise polynomial reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell. The reconstruction algorithm is derived from a new interpolation technique that when applied to piecewise smooth data gives high-order accuracy whenever the function is smooth but avoids a Gibbs phenomenon at discontinuities. Unlike standard finite difference methods this procedure uses an adaptive stencil of grid points and consequently the resulting schemes are highly nonlinear.

Harten, A.↗

DOE OSTI2021

Geometric electrostatic particle-in-cell algorithm on unstructured meshes

We present a geometric particle-in-cell (PIC) algorithm on unstructured meshes for studying electrostatic perturbations with frequency lower than electron gyrofrequency in magnetized plasmas. In this method, ions are treated as fully kinetic particles and electrons are described by the adiabatic response. The PIC method is derived from a discrete variational principle on unstructured meshes. To preserve the geometric structure of the system, the discrete variational principle requires that the electric field is interpolated using Whitney 1-forms, the charge is deposited using Whitney 0-forms and the electric field is computed by discrete exterior calculus. The algorithm has been applied to study the ion Bernstein wave (IBW) in two-dimensional magnetized plasmas. The simulated dispersion relations of the IBW in a rectangular region agree well with theoretical results. In a two-dimensional circular region with fixed boundary condition, the spectrum and eigenmode structures of the IBW are obtained from simulations. We compare the energy conservation property of the geometric PIC algorithm derived from the discrete variational principle with that of previous PIC methods on unstructured meshes. The comparison shows that the new PIC algorithm significantly improves the energy conservation property.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1995

Multiresolution Representation Using Biorthogonal Multiwavelets

We generalize Harten's multiresolution representation to biorthogonal multiwavelets. Several variants are considered. For example, a given array of discrete point values is transformed to point values and derivatives or point 'values and cell averages'. Compact Hermite interpolation is used in the decomposition and reconstruction algorithm. The resulting basis functions that are symmetric or skewsymmetric, compact, and smooth with optimal order accuracy. Harten's approach has several advantages: the multiresolution scheme is inherently discrete, non-periodic boundary conditions are easy to implement, and the representation can be extended to unstructured grids in bounded domains. We demonstrate the compression features of the new mutliwavelets by application to variable scale piecewise smooth functions with jump discontinuities typical of numerical solutions of nonlinear hyperbolic conservation laws.

Warming, Robert F.↗

NASA NTRS1992

Design of an essentially non-oscillatory reconstruction procedure in finite-element type meshes

An essentially non oscillatory reconstruction for functions defined on finite element type meshes is designed. Two related problems are studied: the interpolation of possibly unsmooth multivariate functions on arbitary meshes and the reconstruction of a function from its averages in the control volumes surrounding the nodes of the mesh. Concerning the first problem, the behavior of the highest coefficients of two polynomial interpolations of a function that may admit discontinuities of locally regular curves is studied: the Lagrange interpolation and an approximation such that the mean of the polynomial on any control volume is equal to that of the function to be approximated. This enables the best stencil for the approximation to be chosen. The choice of the smallest possible number of stencils is addressed. Concerning the reconstruction problem, two methods were studied: one based on an adaptation of the so called reconstruction via deconvolution method to irregular meshes and one that lies on the approximation on the mean as defined above. The first method is conservative up to a quadrature formula and the second one is exactly conservative. The two methods have the expected order of accuracy, but the second one is much less expensive than the first one. Some numerical examples are given which demonstrate the efficiency of the reconstruction.

Abgrall, Remi↗

DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗

DOE OSTI2022

Metrics for Intercomparison of Remapping Algorithms (MIRA) protocol applied to Earth system models

Abstract. Strongly coupled nonlinear phenomena such as those described by Earth system models (ESMs) are composed of multiple component models with independent mesh topologies and scalable numerical solvers. A common operation in ESMs is to remap or interpolate component solution fields defined on their computational mesh to another mesh with a different combinatorial structure and decomposition, e.g., from the atmosphere to the ocean, during the temporal integration of the coupled system. Several remapping schemes are currently in use or available for ESMs. However, a unified approach to compare the properties of these different schemes has not been attempted previously. We present a rigorous methodology for the evaluation and intercomparison of remapping methods through an independently implemented suite of metrics that measure the ability of a method to adhere to constraints such as grid independence, monotonicity, global conservation, and local extrema or feature preservation. A comprehensive set of numerical evaluations is conducted based on a progression of scalar fields from idealized and smooth to more general climate data with strong discontinuities and strict bounds. We examine four remapping algorithms with distinct design approaches, namely ESMF Regrid (Hill et al., 2004), TempestRemap (Ullrich and Taylor, 2015), generalized moving least squares (GMLS) (Trask and Kuberry, 2020) with post-processing filters, and WLS-ENOR (Li et al., 2020). By repeated iterative application of the high-order remapping methods to the test fields, we verify the accuracy of each scheme in terms of their observed convergence order for smooth data and determine the bounded error propagation using challenging, realistic field data on both uniform and regionally refined mesh cases. In addition to retaining high-order accuracy under idealized conditions, the methods also demonstrate robust remapping performance when dealing with non-smooth data. There is a failure to maintain monotonicity in the traditional L2-minimization approaches used in ESMF and TempestRemap, in contrast to stable recovery through nonlinear filters used in both meshless GMLS and hybrid mesh-based WLS-ENOR schemes. Local feature preservation analysis indicates that high-order methods perform better than low-order dissipative schemes for all test cases. The behavior of these remappers remains consistent when applied on regionally refined meshes, indicating mesh-invariant implementations. The MIRA intercomparison protocol proposed in this paper and the detailed comparison of the four algorithms demonstrate that the new schemes, namely GMLS and WLS-ENOR, are competitive compared to standard conservative minimization methods requiring computation of mesh intersections. The work presented in this paper provides a foundation that can be extended to include complex field definitions, realistic mesh topologies, and spectral element discretizations, thereby allowing for a more complete analysis of production-ready remapping packages.

58 GEOSCIENCES↗