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Add kim_query command to KIM package #1371

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merged 9 commits into from Mar 25, 2019

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akohlmey commented Mar 19, 2019

Summary

This adds a new command kim_query command to the KIM package, which allows to do a web query of the OpenKIM database for model parameters and settings. This represents work done during the OpenKIM coding sprint in Summer 2018.

Author(s)

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

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 kim_query command is essentially a thin wrapper around libcurl and requires direct internet access or a properly configured proxy to operate. In a future update, data sets may also be downloaded into a local database for use inside environments w/o access to the general internet.

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

Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)

akohlmey added some commits Aug 20, 2018

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone Mar 19, 2019

@akohlmey akohlmey self-assigned this Mar 19, 2019

@akohlmey akohlmey requested review from ellio167 and sjplimp Mar 19, 2019

@akohlmey akohlmey requested review from junghans and rbberger as code owners Mar 19, 2019

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ellio167 commented Mar 23, 2019

@akohlmey I have some minor changes to push. How is best for me to do that? Should I make a PR to akohlmey/lammps:add-kim-query ?

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akohlmey commented Mar 23, 2019

@akohlmey I have some minor changes to push. How is best for me to do that? Should I make a PR to akohlmey/lammps:add-kim-query ?

yes, that will work.

Merge pull request #57 from ellio167/add-kim-query
Update kim example query and log files
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sjplimp left a comment

all good

@akohlmey akohlmey merged commit 5d54e88 into lammps:master Mar 25, 2019

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@akohlmey akohlmey deleted the akohlmey:add-kim-query branch Mar 25, 2019

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