b3a01694b7
remove leftover fix qeq/reax command
2019-05-27 23:34:05 -04:00
eb6287d2e8
correctly check for supported species
2019-05-27 23:26:46 -04:00
4619018ead
provide more simulator model variant input examples
2019-05-27 23:26:26 -04:00
264f6e1630
whitespace cleanup
2019-05-24 22:44:41 -04:00
c3897212e2
must call ClearTemplateMap(), so kim_style define may be called multiple times
2019-05-24 22:44:03 -04:00
5a929aff6e
error out if kim_style init is required but wasn't called
2019-05-24 22:42:40 -04:00
ee5fa04732
create internal fix via modify->add_fix() so it does not get logged
2019-05-24 22:41:28 -04:00
fc8a639d58
add documentation for kim_style command. update a few KIM related doc files
2019-05-24 19:42:16 -04:00
b91b3c18cf
remove references to simulator models from pair style kim
2019-05-24 11:52:38 -04:00
ce46d52c8a
add new 'kim_style' command as front end for KIM simulator (and regular) models
2019-05-24 10:23:26 -04:00
1e2ceb88da
complete basic simulator model proxy class creation and setup.
2019-05-21 15:57:14 -04:00
92b042552e
Revert "add JSON tokenizer to utils library"
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This reverts commit 32379d2d84
2019-05-20 22:54:33 -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
32379d2d84
add JSON tokenizer to utils library
2019-05-18 21:07:15 -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
4f3c87f8c4
Merge pull request #1423 from akohlmey/next-patch-release
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Step version string for next patch release
2019-04-30 19:52:35 -04:00
02d5f17a18
Merge pull request #1437 from lammps/gpu_cmake_bugfix
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Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
2019-04-30 19:05:59 -04:00
7fbd409f5b
Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
2019-04-30 12:59:27 -04:00
faa0da9976
Merge pull request #1434 from ellio167/reaxc-multi-instance-fix
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Reaxc multi instance fix
2019-04-30 12:03:43 -04:00
e08080cae5
Merge pull request #1436 from rbberger/gpu_opencl_bugfixes
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GPU package bugfixes
2019-04-30 12:02:52 -04:00
7b7f405d2c
Merge remote-tracking branch 'origin/master' into gpu_opencl_bugfixes
2019-04-30 01:39:19 -04:00
66d94572e0
Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels
2019-04-30 01:37:27 -04:00
8145c5028d
Fix OpenCL compilation errors due to bad comments in macros
2019-04-30 00:44:12 -04:00
0005ee3e93
Merge pull request #1435 from akohlmey/collected-small-changes
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Collected small changes for next patch release
2019-04-29 20:19:50 -04:00
8d9697dbf6
Merge pull request #1420 from dsbolin/gran_mods
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Updates and bugfixes to GRANULAR package
2019-04-29 14:16:25 -04:00
f052509015
Merge pull request #1421 from julient31/gneb_spin
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Adding a GNEB implementation in the SPIN package
2019-04-29 14:14:58 -04:00
97baee4931
Commit2 JT 042919
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- modified energy/torque tolerance for faster convergence in
examples/SPIN/gneb/skyrmion/in.gneb.skyrmion
2019-04-29 08:23:57 -06:00
96e51d11ad
equilibrium angle must be converted to radians in angle style table
2019-04-29 10:09:33 -04:00
0bb2e004ab
Commit JT 042919
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- corrections Axel 1
2019-04-29 08:08:56 -06:00
98daf8f825
optimize granular examples and include logs
2019-04-29 09:48:57 -04:00
af8a71b1ad
while space and source formatting cleanup
2019-04-29 09:17:29 -04:00
0fac0e18d1
no need for libm or GSL to compile the interpolate code
2019-04-27 17:50:12 -04:00
8102fdcf24
make sure r3inv is initialized when lj and coul cutoff are different
2019-04-27 14:51:37 -04:00
5d9e85d840
make sure r6inv is initialized and not computed multiple times
2019-04-27 14:43:13 -04:00
d190b76075
remove unused custom constructor
2019-04-27 13:22:14 -04:00
930748f6f2
change neb/spin class names to better match the conventions used in the rest of LAMMPS
2019-04-27 13:16:37 -04:00
6fc2bda01c
some whitespace cleanup
2019-04-27 07:52:25 -04:00
8c6e1e2448
fix python package issue updating the time stamp on the wrong file
2019-04-26 15:52:56 -04:00
809bd3d1bb
update .gitignore for recent additions
2019-04-26 15:52:16 -04:00
d9fc4a152b
simplify handling of fix id for fix reaxc. remove shadowed variable.
2019-04-26 14:25:57 -04:00
0e7d647aeb
Switch to sprintf() instead of std::string etc.
2019-04-25 16:50:17 -05:00
ceff147fc0
Merge pull request #1427 from e-kwsm/fix-typo
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Fix typo [skip ci]
2019-04-25 17:01:17 -04:00
8d9a44a837
set april 30th for next patch release
2019-04-25 16:55:46 -04:00
e3d7b52b80
Merge pull request #1431 from Adrian-Diaz/print-error-messages
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flushing screen and logfile stdio buffers to see more error messages for error->one calls
2019-04-25 16:51:37 -04:00
c55174ac1d
Merge pull request #1424 from julient31/setforce_spin
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Adding a fix setforce/spin to the SPIN package
2019-04-25 16:37:41 -04:00
b93d9e6f7f
reaxc: Fixes to allow multiple object instances
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Move LR into system structure
Make fix_reaxc have unique id for each instance
closes #1432
2019-04-25 10:44:08 -05:00
16fd5904ed
Commit2 JT 042519
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- slight correction in doc/src/command_list.txt
2019-04-25 09:31:57 -06:00
