6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
47689b4ad3
make include files independent of previously included headers. include them first in implementation files.
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this is to be compliant with upcoming definition of include file policy
2019-07-26 06:03:21 -04:00
dd4368dd1b
Fix bug in pair_kim.cpp for partialParticleVirial computation
2019-07-23 13:41:31 -05:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
b91b3c18cf
remove references to simulator models from pair style kim
2019-05-24 11:52:38 -04:00
1e2ceb88da
complete basic simulator model proxy class creation and setup.
2019-05-21 15:57:14 -04:00
38a8c765f0
add support species checking
2019-05-20 22:54:20 -04:00
56cf97e497
hard code creation of simulator model pair style for now
2019-05-20 13:53:17 -04:00
b779bf524a
use KIM-API calls to query simulator model info
2019-05-19 10:09:25 -04:00
11407a165b
reformat pair style kim to LAMMPS style and add some existing simiulator model code (non-functional)
2019-05-07 18:21:58 -04:00
99430767df
Start devel of native support for KIM simulator models
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* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
2019-04-30 21:48:50 -05:00
cb398bd026
silence some more compiler warnings
2019-04-06 17:23:37 -04:00
86f4080b71
some dead code removal in pair style kim.
2019-04-06 16:48:29 -04:00
6643a4ec92
Fixup FindKIM-API.cmake and clean up some v2 remnants
2019-04-06 14:20:21 -05:00
175f3ee648
Fix pointer assignment in pair_kim
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Bug only affects cases where neighbor list needs to be stripped.
Thanks to Mingjian Wen (@mjwen) for finding and reporting this.
2019-04-05 10:14:45 -05:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
e95cf4e917
Some various doc updates for kim-api support
2019-02-14 13:38:28 -06:00
03b1129abd
Update pair_kim to check for ModelRoutine requirements
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Also fixup cmake settings for PKG_KIM
2018-11-14 13:11:47 -05:00
8dd3bce7c5
Update to C KIM_API bindings
2018-11-01 19:33:52 -05:00
762a4b97ac
Revert "pair_kim - no need to comm vatom() values"
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This reverts commit 9962f941e6
2018-10-30 21:54:59 -05:00
b9d12f0aa0
Update function pointer name
2018-10-01 22:01:12 -05:00
dd2a1e4787
Fix typos in pair_kim.cpp
2018-08-18 12:38:29 -05:00
7aa7002347
Added check & error for KIM/LAMMPSvirial argument
2018-08-18 12:02:22 -05:00
9962f941e6
pair_kim - no need to comm vatom() values
2018-08-18 11:53:03 -05:00
dde0974a1a
Update for corrected neighbor list hint
2018-08-13 22:34:42 -05:00
c0a7cabcba
Added GPLv2 exception to link to kim-api in pair_kim.*
2018-07-18 22:15:23 -05:00
e37e9cfa2f
Add virtual set_contributing() to pair_kim
2018-07-16 19:46:00 -05:00
81e33f5f78
Minor fixes & Error message updates in pair_kim.h
2018-07-11 15:09:58 -07:00
90a9b7ccd1
Remove pair_kim support for partialVirial - do it w/fdotr
2018-07-11 15:09:58 -07:00
7eeb96f1af
Update pair_kim to work with new neig. list Hints
2018-07-11 15:09:58 -07:00
0fbc6bebf5
Fix no-virial support -> LAMMPSvirial in pair_kim
2018-07-11 15:09:58 -07:00
5bdc295331
Add skin to pair_kim neigh-list cutoffs & update docs
2018-07-11 15:09:58 -07:00
cb21051eb8
Update KIM Model matching code in pair_kim.cpp
2018-07-11 15:09:28 -07:00
199a017148
Some cleanup in pair_kim
2018-07-11 15:09:28 -07:00
a7e3ccd8c4
Finish off multi-neighbor list support for pair_kim
2018-07-11 15:09:28 -07:00
f1f140dd5f
remove unnecessary code in pair_kim.cpp
2018-07-11 15:09:28 -07:00
cb07782935
Multiple neig lists working in pair_kim
2018-07-11 15:09:28 -07:00
5958b24edc
Adjust some internal pair_kim things
2018-07-11 15:09:28 -07:00
8a8b968d55
Fixup the pressure/virial computation in pair_kim
2018-07-11 15:09:28 -07:00
da9441471a
Fixup partialVirial bug in pair_kim
2018-07-11 15:09:28 -07:00
906a12353c
Fixup neighbor list settings for pair_kim
2018-07-11 15:09:28 -07:00
8bbba22867
First working version of pair_kim with kim-api-v2
2018-07-11 15:09:28 -07:00
2fa9a986de
Strip out all but NEIGH_PURE_F and Loca from pair_kim
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Progress toward implementation of kim-api-v2 support
2018-07-11 15:09:28 -07:00
e14b61e4a4
replace variable length array with constant length through making maxLine constant
2018-05-05 19:51:30 -04:00
af8e258ebb
Revert to previous code without plug-in interface
2018-04-03 17:17:23 -05:00
3f3bab4e71
Create KIM_LAMMPS_PlugIn.h & related changes
2018-04-02 11:45:35 -05:00
25d2f4b1f6
Update pair_kim for v1.9.4 and versatile linking
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Use dlopen instead of directly linking to kim-api
library. This will allow for easier distribution
of LAMMPS with support for KIM Models.
2018-04-02 09:39:44 -05:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
b6e19b7803
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14685 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-26 15:55:15 +00:00
65f55e7023
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13501 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-02 00:39:19 +00:00
