mdstresslab/mainpage.txt at master · nikhil-admal/mdstresslab · GitHub

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/**
 * @mainpage MDStressLab++
 *
 * @section overview Overview
 *
 * **MDStressLab++** is a KIM-compliant program for postprocessing molecular dynamics (MD)
 * or molecular statics (MS) simulations to compute atomistic stress fields using
 * different definitions of the atomistic stress tensor.
 *
 * For more information on KIM (Knowledgebase of Interatomic Models), see
 * [openkim.org](https://openkim.org).
 *
 * MDStressLab++ provides the following capabilities:
 *
 * - Compute the **Cauchy** and **first Piola-Kirchhoff** versions of the **Hardy** and **virial** stress tensors on a user-defined grid.
 *   See @cite AdmalTadmor2010, @cite AdmalTadmor2011, @cite AdmalTadmor2016a.
 * - Integrated Python tools for visualizing stress fields. See @ref visualization_intro "Visualization Utilities".

 @section features Key Features
 *
 * - **LAMMPS compatibility**: Atomistic configurations can be read from LAMMPS-style `dump` files.
 * - **No `process_dedr` required**: Atomistic stress can be computed even for interatomic potentials
 *   that do not provide interatomic forces derived from the derivatives of
 *   energy with respect to distances.
 * - **Flexible weight functions via CRTP**: User-defined weighting functions can be implemented easily
 *   by inheriting from the `Method` template class using the Curiously Recurring Template Pattern (CRTP).
 * - **Lattice-dependent averaging domains**: Reduced noise is achieved by using
 *   lattice-dependent averaging domains. See @cite AdmalTadmorShi2019.
 * - **Library or script mode**: MDStressLab++ can be used as a C++ library within custom applications
 *   or driven by user-defined input scripts for standard workflows.
 *
 @section installation Installation instructions
 * - https://openkim.org/doc/usage/obtaining-models/
 * - openmp: M1 related settings
 * - installation
 *
 * @section authors Authors
 *
 * This code was written by:
 * - Prof. Nikhil Chandra Admal (UIUC)
 * - Min Shi (University of Minnesota)
 * - Prof. Ellad B. Tadmor (University of Minnesota)
 *
 * and is based on their collaborative research.
 *
 * @section cite How to Cite MDStressLab++
 *
 * When publishing results obtained using this program, please acknowledge
 * that the code was obtained from [https://github.com/nikhil-admal/mdstresslab](https://github.com/nikhil-admal/mdstresslab)
 * and cite the following publications:
 *
 * - @anchor AdmalTadmor2010 N. C. Admal and E. B. Tadmor,
 *   *A unified interpretation of stress in molecular systems*,
 *   *Journal of Elasticity*, **100**, 63–143 (2010).
 *
 * - @anchor AdmalTadmor2011 N. C. Admal and E. B. Tadmor,
 *   *Stress and heat flux for arbitrary multi-body potentials: A unified framework*,
 *   *Journal of Chemical Physics*, **134**, 184106 (2011).
 *
 * - @anchor AdmalTadmor2016a N. C. Admal and E. B. Tadmor,
 *   *Material fields in atomistics as pull-backs of spatial distributions*,
 *   *Journal of the Mechanics and Physics of Solids*, **89**, 59–76 (2016).
 *
 * - @anchor AdmalTadmor2016b N. C. Admal and E. B. Tadmor,
 *   *The non-uniqueness of the atomistic stress tensor and its relationship to the generalized Beltrami representation*,
 *   *Journal of the Mechanics and Physics of Solids*, **93**, 72–92 (2016).
 *
 * - @anchor AdmalTadmorShi2019 N. C. Admal, E. B. Tadmor, and M. Shi,
 *   *Noise filtering in atomistic stress calculations for crystalline materials*,
 *   *Journal of the Mechanics and Physics of Solids, **144**, 104083 (2020).
 */
 */