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cb398bd026
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silence some more compiler warnings
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2019-04-06 17:23:37 -04:00 |
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86f4080b71
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some dead code removal in pair style kim.
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2019-04-06 16:48:29 -04:00 |
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6643a4ec92
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Fixup FindKIM-API.cmake and clean up some v2 remnants
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2019-04-06 14:20:21 -05:00 |
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175f3ee648
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Fix pointer assignment in pair_kim
Bug only affects cases where neighbor list needs to be stripped.
Thanks to Mingjian Wen (@mjwen) for finding and reporting this.
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2019-04-05 10:14:45 -05:00 |
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b8c4e09b27
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Put #ifdef around #include "curl/curl.h" in kim_query.cpp
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2019-03-25 19:14:08 -05:00 |
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5d54e888d5
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Merge pull request #1371 from akohlmey/add-kim-query
Add kim_query command to KIM package
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2019-03-25 13:15:20 -04:00 |
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3464464ea9
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Update kim example query and log files
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2019-03-22 20:20:47 -05:00 |
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741a7fe630
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final touches to support compiling with libcurl transparently
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2019-03-19 15:40:49 -04:00 |
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7a8bb5baaf
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come code cleanup and refactoring
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2019-03-19 15:33:53 -04:00 |
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02b800a3bb
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add template for new kim_query command
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2019-03-19 15:33:48 -04:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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e95cf4e917
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Some various doc updates for kim-api support
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2019-02-14 13:38:28 -06:00 |
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03b1129abd
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Update pair_kim to check for ModelRoutine requirements
Also fixup cmake settings for PKG_KIM
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2018-11-14 13:11:47 -05:00 |
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8dd3bce7c5
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Update to C KIM_API bindings
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2018-11-01 19:33:52 -05:00 |
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762a4b97ac
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Revert "pair_kim - no need to comm vatom() values"
This reverts commit 9962f941e6.
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2018-10-30 21:54:59 -05:00 |
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b9d12f0aa0
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Update function pointer name
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2018-10-01 22:01:12 -05:00 |
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dd2a1e4787
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Fix typos in pair_kim.cpp
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2018-08-18 12:38:29 -05:00 |
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7aa7002347
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Added check & error for KIM/LAMMPSvirial argument
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2018-08-18 12:02:22 -05:00 |
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9962f941e6
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pair_kim - no need to comm vatom() values
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2018-08-18 11:53:03 -05:00 |
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dde0974a1a
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Update for corrected neighbor list hint
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2018-08-13 22:34:42 -05:00 |
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c0a7cabcba
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Added GPLv2 exception to link to kim-api in pair_kim.*
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2018-07-18 22:15:23 -05:00 |
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62c8ba7824
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pair_kim : private to protected and add virtual to all routines
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2018-07-16 21:21:28 -05:00 |
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e37e9cfa2f
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Add virtual set_contributing() to pair_kim
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2018-07-16 19:46:00 -05:00 |
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81e33f5f78
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Minor fixes & Error message updates in pair_kim.h
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2018-07-11 15:09:58 -07:00 |
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90a9b7ccd1
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Remove pair_kim support for partialVirial - do it w/fdotr
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2018-07-11 15:09:58 -07:00 |
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7eeb96f1af
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Update pair_kim to work with new neig. list Hints
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2018-07-11 15:09:58 -07:00 |
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0fbc6bebf5
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Fix no-virial support -> LAMMPSvirial in pair_kim
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2018-07-11 15:09:58 -07:00 |
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5bdc295331
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Add skin to pair_kim neigh-list cutoffs & update docs
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2018-07-11 15:09:58 -07:00 |
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955fe583d8
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Updated docs for new pair_kim
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2018-07-11 15:09:57 -07:00 |
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cb21051eb8
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Update KIM Model matching code in pair_kim.cpp
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2018-07-11 15:09:28 -07:00 |
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199a017148
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Some cleanup in pair_kim
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2018-07-11 15:09:28 -07:00 |
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a7e3ccd8c4
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Finish off multi-neighbor list support for pair_kim
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2018-07-11 15:09:28 -07:00 |
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f1f140dd5f
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remove unnecessary code in pair_kim.cpp
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2018-07-11 15:09:28 -07:00 |
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cb07782935
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Multiple neig lists working in pair_kim
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2018-07-11 15:09:28 -07:00 |
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5958b24edc
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Adjust some internal pair_kim things
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2018-07-11 15:09:28 -07:00 |
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8a8b968d55
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Fixup the pressure/virial computation in pair_kim
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2018-07-11 15:09:28 -07:00 |
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da9441471a
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Fixup partialVirial bug in pair_kim
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2018-07-11 15:09:28 -07:00 |
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906a12353c
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Fixup neighbor list settings for pair_kim
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2018-07-11 15:09:28 -07:00 |
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8bbba22867
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First working version of pair_kim with kim-api-v2
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2018-07-11 15:09:28 -07:00 |
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2fa9a986de
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Strip out all but NEIGH_PURE_F and Loca from pair_kim
Progress toward implementation of kim-api-v2 support
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2018-07-11 15:09:28 -07:00 |
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a7a83b118d
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update dependencies for USER-CGSDK package. make script permissions consistent
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2018-05-09 16:13:54 -04:00 |
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e14b61e4a4
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replace variable length array with constant length through making maxLine constant
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2018-05-05 19:51:30 -04:00 |
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1b965d4d3a
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Merge pull request #863 from ellio167/kim-update
KIM API interface update
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2018-04-13 08:43:56 -06:00 |
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5221ac2d55
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add placeholders to include files for error messges
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2018-04-03 17:48:31 -06:00 |
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af8e258ebb
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Revert to previous code without plug-in interface
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2018-04-03 17:17:23 -05:00 |
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3f3bab4e71
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Create KIM_LAMMPS_PlugIn.h & related changes
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2018-04-02 11:45:35 -05:00 |
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25d2f4b1f6
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Update pair_kim for v1.9.4 and versatile linking
Use dlopen instead of directly linking to kim-api
library. This will allow for easier distribution
of LAMMPS with support for KIM Models.
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2018-04-02 09:39:44 -05:00 |
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d6357420ae
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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920641bbff
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Merge pull request #399 from rbberger/docs_spelling_fixes
Correct spelling errors in documentation
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2017-03-07 09:47:22 -07:00 |
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efaa4c6710
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new neigh_modify exclude option, other SNAP changes
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2017-03-07 09:31:12 -07:00 |
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