Public development project of the LAMMPS MD software package

This is the LAMMPS software package.

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
Simulator.

Copyright (2003) Sandia Corporation.  Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software.  This software is distributed under
the GNU General Public License.

----------------------------------------------------------------------

LAMMPS is a classical molecular dynamics simulation code designed to
run efficiently on parallel computers.  It was developed at Sandia
National Laboratories, a US Department of Energy facility, with
funding from the DOE.  It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL).

The primary author of the code is Steve Plimpton, who can be emailed
at [email protected]  The LAMMPS WWW Site at lammps.sandia.gov has
more information about the code and its uses.

The LAMMPS distribution includes the following files and directories:

README                     this file
LICENSE                    the GNU General Public License (GPL)
bench                      benchmark problems
cmake                      CMake build files
doc                        documentation
examples                   simple test problems
fortran                    Fortran wrapper for LAMMPS
lib                        additional provided or external libraries
potentials                 interatomic potential files
python                     Python wrappers for LAMMPS
src                        source files
tools                      pre- and post-processing tools

Point your browser at any of these files to get started:

https://lammps.sandia.gov/doc/Manual.html         LAMMPS manual
https://lammps.sandia.gov/doc/Intro.html          hi-level introduction
https://lammps.sandia.gov/doc/Build.html          how to build LAMMPS
https://lammps.sandia.gov/doc/Run_head.html       how to run LAMMPS
https://lammps.sandia.gov/doc/Commands_all.html   Table of available commands
https://lammps.sandia.gov/doc/Library.html        LAMMPS library interfaces
https://lammps.sandia.gov/doc/Modify.html         how to modify and extend LAMMPS
https://lammps.sandia.gov/doc/Developer.html      LAMMPS developer info

You can also create these doc pages locally:

% cd doc
% make html                # creates HTML pages in doc/html
% make pdf                 # creates Manual.pdf
Owner
LAMMPS Developers
Development of the LAMMPS Molecular Dynamics Simulator and Related Projects
LAMMPS Developers
Comments
  • cmake: major refactor

    cmake: major refactor

    Use more modern cmake paradigms.

    • [x] Remote old style include_directories() calls
    • [x] Remove old style add_definitions() calls
    • [x] Create imported target for
      • [x] NetCDF
      • [x] QUIP
    • [x] turn linalg, mpi_stubs in ${PKG_LIB} in object libraries - Nope, CMake-3.10 doesn't have full support for OBJECT libs yet
    • [x] Create exported target for lammps library
    • [x] Drop pkg-config files? - Nope
    • [x] Update old style (without PRIVATE/ PUBLIC keyword) target_link_libraries() calls
  • Develop native support for KIM simulator models

    Develop native support for KIM simulator models

    Summary

    This PR will create built-in support for KIM Simulator Models

    Author(s)

    Ryan S. Elliott (U. Minnesota) Ellad B. Tadmor (U. Minnesota) Axel Kohlmeyer (Temple U)

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Implementation Notes

    Most of the new commands work by essentially generating LAMMPS commands, either individually or from a file and feeding them to the LAMMPS instance. For clarity, they will generated begin/end markers to show the generated LAMMPS commands like in the following example log output segments:

    kim_init        SW_StillingerWeber_1985_Si__MO_405512056662_005 real
    #=== BEGIN kim-init ==========================================
    units real
    #=== END kim-init ============================================
    
    kim_interactions Si
    #=== BEGIN kim_interactions ==================================
    pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
    pair_coeff * * Si 
    #=== END kim_interactions ====================================
    
  • A shifted Tersoff Potential

    A shifted Tersoff Potential

    Summary

    This potential is designed for simulations of closely matched van der Waals heterostructures. For instance, let's consider the case of a system with few-layers graphene atop a thick hexagonal boron nitride (h-BN) substrate simulated using periodic boundary conditions. The experimental lattice mismatch of ~1.8% between graphene and h-BN is not well captured by the equilibrium lattice constants of available potentials, thus a small in-plane strain will be introduced in the system when building a periodic supercell. To minimize the effect of strain on simulation results, the tersoff/shift style is proposed that allows adjusting the equilibrium bond length of one of the two materials (e.g., h-BN). Validitation, benchmark tests and applications of the tersoff/shift style can be found in ACS Nano 13, 7603 (2019) and J. Chem. Theory Comput. 16, 666 (2020).

    Related Issue(s)

    Author(s)

    Wengen Ouyang, Tel Aviv University, Email: [email protected] Davide Mandelli, Istituto Italiano di Tecnologia

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    The backward compatibility is kept

    Implementation Notes

    The tersoff/shift style computes the energy E of a system of atoms, whose formula is the same as the original Tersoff potential. The only modification is that the original equilibrium bond length r_0 of the system is shifted to r_0-\delta, where values of \delta < 0 will result in elongation of the bond length, while values of \delta > 0 will result in shrinking of the bond length.

    Post Submission Checklist

    • [x] The feature or features in this pull request is complete
    • [x] Licensing information is complete
    • [x] Corresponding author information is complete
    • [x] The source code follows the LAMMPS formatting guidelines
    • [x] Suitable new documentation files and/or updates to the existing docs are included
    • [x] The added/updated documentation is integrated and tested with the documentation build system
    • [x] The feature has been verified to work with the conventional build system
    • [x] The feature has been verified to work with the CMake based build system
    • [x] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [x] One or more example input decks are included

    Further Information, Files, and Links

    Validitation, benchmark tests and applications of the tersoff/shift style can be found in https://pubs.acs.org/doi/10.1021/acsnano.9b00645 and https://pubs.acs.org/doi/10.1021/acs.jctc.9b00908.

  • Add faster method for multi neighboring

    Add faster method for multi neighboring

    Summary

    This pull request contains a slightly modified implementation of a new polydisperse neighboring method developed by Tom Shire, Kevin Stratford, and Kevin Hanley (references below). In the current multi implementation, there is a single binlist with a bin size set by the smallest interaction length. A separate stencil is then constructed for each atom type. For each itype, the stencil extends to the maximum interaction distance with other particles. In the new implementation, a separate binlist is used for each atom type and ~ntype^2 stencils are then constructed for itype-jtype pairs. Stencils extend up to the itype-jtype interaction distance.

    This approach greatly speeds up the construction of neighbor lists and may also allow fewer ghost atoms to be communicated. If Newton is on and there are only half neighborlists, one only needs to loop through small particles to look for large neighbors to find cross-interactions. Therefore, small ghost atoms only need to be communicated a distance set by the small-small interaction. In all cases tested, the new method improves performance over the old multi method by a factor of 3+. Therefore, we renamed the old method multi/old and replaced multi with this new method.

    In addition to upgrading multi, this pull request also cleans up redundancies in the nstencil classes. Previously, most stencil classes had a full, half+newton, and half+newtoff variety. However, the full and half+newtoff classes were redundant as both created what one might consider a fully "spherical" stencil. This contrasts to half+newton where stencils only included bins to the upper right creating a "hemi-spherical" stencil. To remove this redundancy, all half+newtoff stencils were removed and half+newton stencils were renamed half stencils. The logic in neighbor->choose_stencil() was accordingly updated.

    Related Issue(s)

    NA

    Author(s)

    Tom Shire (U. Glasgow) Kevin Stratford (U. Edinburgh) Kevin Hanley (U. Edinburgh) Joel Clemmer (SNL - [email protected])

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    No foreseen issues, input scripts using the old multi style will automatically use the new multi style

    Implementation Notes

    This PR is still in progress. Remaining tasks include:

    • [x] Allow users to create custom categories by grouping different types to avoid ntype^2 overhead
    • [x] Add check in comm_init() to confirm a full neighborlist isn't used with hierachical communication (small-to-large lookups)
    • [x] Resize bins and atom2bin arrays (# atoms in group vs nall)
    • [ ] Check compatibility of new stencils with Kokkos
    • [x] Add examples
    • [x] Update documentation when arguments are finalized (reference new paper)
    • [x] Add size_one methods to granular pairstyles
    • [x] Add option to specify collections by cutoff intervals
    • [x] Add option to specify non-sequential collections of types
    • [x] Revamp multi neighbor and comm to use a new, separate collection array of size nlocal+nghost

    Extra items (probably a different PR):

    1. Update fix pour to work with >1 atom types
    2. Update fix pour/adapt to work with multi if atom radii can change

    Post Submission Checklist

    • [x] The feature or features in this pull request is complete
    • [x] Licensing information is complete
    • [x] Corresponding author information is complete
    • [x] The source code follows the LAMMPS formatting guidelines
    • [x] Suitable new documentation files and/or updates to the existing docs are included
    • [x] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [x] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [x] One or more example input decks are included

    Further Information, Files, and Links

    Relevant links: Journal article for old method Journal article for new method Technical document for new method Original implementation of new method

  • Fix active

    Fix active

    Purpose

    This adds a simple fix that applies a constant force along a vector dependent on the atoms' current orientation quaternion. I think this could have been achieved by using addforce and per-vector variables but adding this stuff to a fix seems like a cleaner solution and allows for more easy extension of more advanced features later.

    Author(s)

    Stefan Paquay @ Brandeis University.

    Backward Compatibility

    Yes; just adds new feature.

    Implementation Notes

    This fix applies a constant force to an atom along the "body-frame" z-axis. Therefore, if the atom rotates (due to fix langevin for instance) the force also rotates with it. One check I did is to make sure that, when using fix viscous with a constant friction, the velocity of non-interacting particles converges to the right velocity (given by force magnitude / friction coefficient).

    Post Submission Checklist

    Please check the fields below as they are completed

    • [X] The feature or features in this pull request is complete
    • [X] Suitable new documentation files and/or updates to the existing docs are included
    • [X] One or more example input decks are included
    • [X] The source code follows the LAMMPS formatting guidelines
  • Add compute born/matrix command to compute elastic stress

    Add compute born/matrix command to compute elastic stress

    Summary

    This is a first implementation of the Born term for stress-stress elastic constant computation (see: here or here).

    Related Issue(s)

    N/A

    Author(s) Germain Clavier - Technilogische Universiteit Eindhoven, The Netherlands - [email protected] - github.com/Bibobu

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    None known so far.

    Implementation Notes

    The method needs coefficients derived from the potential and a configuration dependent part. Since analytical derivation of the potential is needed for the potential coefficient, a specific function needs to be coded for every potential component, if possible. A function signature has been added in each base class for simplicity. Only the pair_lj_cut potential has been modified with a proper method. The compute_born is supposed to make the computation of the configuration part and call the energy coefficient computation when needed for every component.

    • compute_born.cpp and compute_born.h are added to the src directory. For now method concerning bonds, angles and dihedral are commented waiting for test cases. Improper method has not been coded yet.
    • pair.h, bond.h, angle.h, dihedral.h and improper.h have an int born_enable declaration and void born method for proper namespace referencing. The new integer value is set to 0 in the respective .cpp files.
    • pair_lj_cut.h and pair_lj_cut.cpp where modified to include a functional born method. Test on Argon crystal gave comparable results with this article although the implementation was done in a different code: C11=2.27 GPa; C12=1.20 GPa; C44=1.39 GPa. Input script for the test case can be added if needed.

    Post Submission Checklist

    • [ ] The feature or features in this pull request is complete
    • [ ] Licensing information is complete
    • [ ] Corresponding author information is complete
    • [ ] The source code follows the LAMMPS formatting guidelines
    • [ ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included

    Further Information, Files, and Links

  • Support for tiled decompositions in PPPM

    Support for tiled decompositions in PPPM

    Summary

    Add support to PPPM for load-balanced decompositions produced by balance and fix balance rcb, i.e. tiled decompositions. The majority of changes for this are in the GridComm class which now stores a regular or tiled decomposition of the FFT grids used by PPPM and does forward and reverse communication of the charge and efield values on those grids. This change should support both orthogonal and triclinic domains and all the options that the PPPM class supports. By the time it is ready to merge all variant PPPM classes, including accelerator versions, should be supported.

    Related Issues

    N/A

    Author(s)

    Steve

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    Non-tiled decompositions should work as before.

    Implementation Notes

    Post Submission Checklist

    • [ ] The feature or features in this pull request is complete
    • [ ] Licensing information is complete
    • [ ] Corresponding author information is complete
    • [ ] The source code follows the LAMMPS formatting guidelines
    • [ ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included

    Further Information, Files, and Links

  • Contribute USER-CAC package for multi-scale modeling

    Contribute USER-CAC package for multi-scale modeling

    Summary

    Provides an implementation of the CAC method as presented in: Chen, Y. Reformulation of microscopic balance equations for multiscale materials modeling. The Journal of Chemical Physics 130, 134706, (2009).

    The implementation is designed for scalability with both uniform and multi-resolution models.

    Author(s)

    Adrian Diaz (University of Florida) Email: [email protected]

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    Clear of Conflict (at least without accounting for unforeseen bugs)

    Implementation Notes

    Several styles are implemented to carry forth the calculations required for the CAC method to be solved in parallel; this includes atom, comm, fix, dump, min, and compute styles. In addition several parent interfaces are added to for operation such as neighbor.cpp.

    Correctness was verified with several example CAC and pure MD simulations (to make sure changes didn't break the original LAMMPS code execution). A couple of these examples can be found in the examples folder for USER-CAC.

    Post Submission Checklist

    Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply

    • [ ] The feature or features in this pull request is complete
    • [ ] Licensing information is complete
    • [ ] Corresponding author information is complete
    • [ ] The source code follows the LAMMPS formatting guidelines
    • [ ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included

    Further Information, Files, and Links

  • Kokkos port for GRANULAR

    Kokkos port for GRANULAR

    Purpose

    This pull request allows the use of GRANULAR's pair gran/hooke/history and fix freeze with Kokkos.

    Author(s)

    Denis Taniguchi (Newcastle University)

    Backward Compatibility

    This pull request doesn't break backward compatibility.

    Implementation Notes

    Implementation was based on the bench/in.chute case, i.e. all the classes involved in running that case were ported. Validation of the porting was also performed based on the bench/in.chute case. Running that case using Kokkos or not doesn't give exact same results but the overall behaviour is maintained (see attached log files). AtomVecSphereKokkos was implemented to include radius and rmass atom attributes. NPairKokkos was modified to take into account size. FixNeighHistoryKokkos was also ported to account for the displacement history. We still need to profile the code and check for simple optimisations opportunities, such as shear history memory access pattern. Since the original GRANULAR code relied exclusively on half neighbour list, the same was made in this implementation. Maybe implementing full list support could be an interesting thing to avoid atomic operations, which could lead to better performance specially on old GPUs.

    Post Submission Checklist

    Please check the fields below as they are completed

    • [x] The feature or features in this pull request is complete
    • [x] Suitable new documentation files and/or updates to the existing docs are included
    • [x] One or more example input decks are included
    • [x] The source code follows the LAMMPS formatting guidelines

    Further Information, Files, and Links

    chute-regular.txt chute-kokkos.txt

  • Added KOKKOS vashishta

    Added KOKKOS vashishta

    Naive, but functional implementation. Note that this version, like Stillinger Weber, is slower (at least with my benchmarks) than the standard implementation. It might be useful to run on GPU/Xeon phi.

    Closes #236

  • Dynamical_matrix and third_order features+update

    Dynamical_matrix and third_order features+update

    Summary

    Further optimize third order, add folding to both commands, add output cutoff control for third order, add GPU support to both commands, reformat dynamical_matrix command to have 2 space indentation, and add force constant matrix option to dynamical_matrix command.

    Author(s)

    Charlie Sievers, UC Davis, [email protected]

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Post Submission Checklist

    • [x] The feature or features in this pull request is complete
    • [x] Licensing information is complete
    • [x] Corresponding author information is complete
    • [x] The source code follows the LAMMPS formatting guidelines
    • [ ] The feature has been verified to work with the conventional build system
    • [x] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.

    Further Information, Files, and Links

    Feature is not complete yet.

    Folding is discussed here: https://dannyvanpoucke.be/folding-phonons/ The fold options considers the interactions of the supercell (N atoms) w.r.t displacements of the original cell (n atoms). This produces a dynamical matrix of size (3nx3N). The original cell is designated by a user defined group, and the supercell is always considered to be the group all.

  • Fixed some typos and updated e-mail addresses in examples/COUPLE/fort…

    Fixed some typos and updated e-mail addresses in examples/COUPLE/fort…

    …fortran2

    Summary

    Updated e-mail addresses and fixed several typos. Changes limited to examples/COUPLE/fortran2

    Author(s)

    Karl Hammond University of Missouri hammondkd at missouri.edu

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    There is no change to non-string code in this update.

    Post Submission Checklist

    • [ X ] The feature or features in this pull request is complete
    • [ X ] Licensing information is complete
    • [ X ] Corresponding author information is complete
    • [ X ] The source code follows the LAMMPS formatting guidelines
    • [ X ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ X ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ X ] A package specific README file has been included or updated
    • [ X ] One or more example input decks are included
  • More fixes and small changes for the stable release

    More fixes and small changes for the stable release

    Summary

    This pull request combines multiple small changes and bugfixes to get LAMMPS ready for the next stable release

    Related Issue(s)

    Fixes #3308

    Author(s)

    Axel Kohlmeyer, Temple U

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    N/A

    Implementation Notes

    The following changes are include:

    • add support for a Dump::write_footer() function, required by dump style yaml, that will print closing data for a dump file frame. Fixes issue #3308
    • correct NumPy interface to extract_compute() for local computes. Add support for LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS. Update docs and add unit test. Addresses this issue reported on MatSci.org

    Post Submission Checklist

    • [ ] The feature or features in this pull request is complete
    • [x] Licensing information is complete
    • [x] Corresponding author information is complete
    • [x] The source code follows the LAMMPS formatting guidelines
    • [x] Suitable new documentation files and/or updates to the existing docs are included
    • [x] The added/updated documentation is integrated and tested with the documentation build system
    • [x] The feature has been verified to work with the conventional build system
    • [x] The feature has been verified to work with the CMake based build system
    • [x] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included
  • [BUG] Excess YAML document end markers with MPI

    [BUG] Excess YAML document end markers with MPI

    Summary

    When running the in.melt example on 2 cores and dumping with style yaml, I couldn't read the file correctly due to several out of place "..." document end markers. I investigated on multiple number of cores, and I found that, per timestep, there are exactly as many "..." as there are processes.

    LAMMPS Version and Platform

    LAMMPS version 2Jun2022 lmp -h output: lammps version output.txt

    Expected Behavior

    The dump file should have as many document start markers "---" as end markers "...".

    Actual Behavior

    The number of start markers is correct, but the number of end markers is multiplied by the number of processes.

    Steps to Reproduce

    in.melt.txt I ran the in.melt example with the yaml style dump command (attached). Then I grepped for the document end markers:

    grep -e "^\.\.\." dump.yaml | wc -l
    
  • Fix mdi aimd enhance

    Fix mdi aimd enhance

    Summary

    Rename fix mdi/aimd to fix mdi/qm and make it more general. It can now be used for AIMD, but also for triggering quantum calculations every N steps during an MD run or processing a series of independent configurations passed to a quantum engine by LAMMPS. Both the latter use cases are useful in a machine learning context. New example scripts that illustrate these use cases were added to the examples dir. This also required some new options be added to the "mdi" command.

    Related Issue(s)

    N/A

    Author(s)

    Steve

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    Command name was changed from fix mdi/aimd to fix mdi/qm

    Implementation Notes

    Post Submission Checklist

    • [ ] The feature or features in this pull request is complete
    • [ ] Licensing information is complete
    • [ ] Corresponding author information is complete
    • [ ] The source code follows the LAMMPS formatting guidelines
    • [ ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included

    Further Information, Files, and Links

  • Compute grid new

    Compute grid new

    Summary

    Computes sna/grid and sna/grid/local calculate SNAP descriptors for a regular spatial grid of points.

    Related Issue(s)

    The initial purpose of these two computes is to characterize the fine-scale structure of atom configurations, for constructing a machine-learning surrogate finite temperature Kohn-Sham density functional theory.

    Author(s)

    Aidan Thompson, Lenz Fiedler

    Licensing

    By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

    Backward Compatibility

    n/a

    Implementation Notes

    These computes are used by the MALA software via the Python library interface. https://github.com/casus/mala

    Post Submission Checklist

    • [x] The feature or features in this pull request is complete
    • [x] Licensing information is complete
    • [x] Corresponding author information is complete
    • [x] The source code follows the LAMMPS formatting guidelines
    • [ ] Suitable new documentation files and/or updates to the existing docs are included
    • [ ] The added/updated documentation is integrated and tested with the documentation build system
    • [ ] The feature has been verified to work with the conventional build system
    • [ ] The feature has been verified to work with the CMake based build system
    • [ ] Suitable tests have been added to the unittest tree.
    • [ ] A package specific README file has been included or updated
    • [ ] One or more example input decks are included

    Further Information, Files, and Links

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This is a tool for software engineers to view,record and analyse data(sensor data and module data) In the process of software development.
This is a tool for software engineers to view,record and analyse data(sensor data and module data) In the process of software development.

![Contributors][Huang Jianyu] Statement 由于工具源码在网上公开,除使用部分开源项目代码外,其余代码均来自我个人,工具本身不包含公司的知识产权,所有与公司有关的内容均从软件包中移除,软件发布遵循Apache协议,任何人均可下载进行修改使用,如使用过程中出现任何问

May 5, 2022
Rp-pppoe - Public repository for RP-PPPoE PPPoE client and server software

RP-PPPoE - a PPPoE client, relay and server for Linux RP-PPPoE is a PPPoE client, relay and server for Linux. It can run completely in user-mode or us

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This is the Secure Software Development Project fork of Checked C

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Jun 13, 2022
Spack is a package manager, and package managers should be trivial to install.

?? Spack with batteries included (linux/x86_64) Spack is a package manager, and package managers should be trivial to install. This repo offers a sing

Jun 6, 2022
BakePKG is a package archive that can install itself without without a package manager.

BakePKG A bad way of packaging applications. Introduction BakePKG is a package archive that can install itself without without a package manager. The

Aug 16, 2021
MasterPlan is a project management software / visual idea board software. It attempts to be easy to use, lightweight, and fun.
MasterPlan is a project management software / visual idea board software. It attempts to be easy to use, lightweight, and fun.

MasterPlan is a customizeable graphical project management software for independent users or small teams. If you need to share plans across a whole co

Jun 23, 2022
Public repository for Beerbox project.

Beerbox v1.0 - Public Repository This is a public repository for an "IoT Project"-course project called Beerbox. Difference between the private and pu

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CS 244B project to use a public blockchain as a two-phase commit coordinator to securely commit an atomic transaction across any two systems of a database.

blockchain-2pc CS 244B project to use a public blockchain as a two-phase commit coordinator to securely commit an atomic transaction across any two sy

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U++ is a C++ cross-platform rapid application development framework focused on programmer's productivity. It includes a set of libraries (GUI, SQL, Network etc.), and integrated development environment (TheIDE).
U++ is a C++ cross-platform rapid application development framework focused on programmer's productivity. It includes a set of libraries (GUI, SQL, Network etc.), and integrated development environment (TheIDE).

Ultimate++ Ultimate++ is a C++ cross-platform rapid application development framework focused on programmers productivity. It includes a set of librar

Jun 17, 2022
Mastering-Cpp-Game-Development - Code files for Mastering C++ Game Development, published by Packt

Mastering C++ Game Development This is the code repository for Mastering C++ Game Development, published by Packt. It contains all the supporting proj

May 26, 2022
Frog is an integration of memory-based natural language processing (NLP) modules developed for Dutch. All NLP modules are based on Timbl, the Tilburg memory-based learning software package.

Frog - A Tagger-Lemmatizer-Morphological-Analyzer-Dependency-Parser for Dutch Copyright 2006-2020 Ko van der Sloot, Maarten van Gompel, Antal van den

Mar 5, 2022
Frog is an integration of memory-based natural language processing (NLP) modules developed for Dutch. All NLP modules are based on Timbl, the Tilburg memory-based learning software package.

Frog - A Tagger-Lemmatizer-Morphological-Analyzer-Dependency-Parser for Dutch Copyright 2006-2020 Ko van der Sloot, Maarten van Gompel, Antal van den

Mar 5, 2022
A software serial driver package by using the hardware timer capture / comparison functionality.

Soft serial 1.简介 Soft serial 是利用硬件定时器捕获/比较功能实现软件模拟串口的软件包。 1.1目录结构 Soft serial 软件包目录结构如下所示: soft_serial ├───inc // 头文件目录 │

Oct 2, 2021
OpenFOAM is a free, open source computational fluid dynamics (CFD) software package

acousticStreamingFoam About OpenFOAM OpenFOAM is a free, open source computational fluid dynamics (CFD) software package released by the OpenFOAM Foun

Nov 2, 2021
Detours is a software package for monitoring and instrumenting API calls on Windows.

Detours is a software package for monitoring and instrumenting API calls on Windows. It is distributed in source code form.

Jun 15, 2022
Simple Software Application Package Installer for CachyOS which helps setting up & installing applications

cachyos-packageinstaller Simple Software Application Package Installer. Requirements C++20 feature required (tested with GCC 11.1.0 and Clang 13(clang

May 9, 2022
SWIG is a software development tool that connects programs written in C and C++ with a variety of high-level programming languages.

SWIG (Simplified Wrapper and Interface Generator) Version: 4.1.0 (in progress) Tagline: SWIG is a compiler that integrates C and C++ with languages

Jun 14, 2022
CQC (Charmed Quark Controller) a commercial grade, full featured, software based automation system. CQC is built on our CIDLib C++ development system, which is also available here on GitHub.

The CQC Automation System What It Is CQC is a commercial quality, software based automation system, suitable for residential or commercial application

Jun 10, 2022