992d0e13aa
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-02-24 23:37:21 +01:00
037441b502
More documentation, added citation in source
2021-02-24 23:35:21 +01:00
e713a931d3
Added lots of docs, finished CMake script
2021-02-24 17:57:24 +01:00
e916c5d852
Merge pull request #2599 from weinbe2/snap-launch-bounds
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Kokkos SNAP cleanup/optimizations --- templating, Kokkos::LaunchBounds, tuning
2021-02-23 21:53:07 -05:00
d2d6b63820
Merge branch 'master' of https://github.com/lammps/lammps into snap-launch-bounds
2021-02-23 20:55:39 -05:00
358c0a0c04
Merge pull request #2620 from yafshar/kim_commands
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Refactor kim commands
2021-02-23 20:31:22 -05:00
c56f665c5b
CMake files for finding n2p2
2021-02-23 23:35:18 +01:00
de14ece848
Merge pull request #2622 from rbberger/hip_corrections
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Correct compilation of GPU package when using HIP
2021-02-23 16:14:17 -05:00
7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1
2021-02-23 14:23:54 -05:00
70ca055113
Add workaround to compile with HIP, new neighbor code still needs to be ported
2021-02-23 11:28:05 -05:00
2a0b7a26c0
Add missing cq() getter
2021-02-23 11:26:07 -05:00
446a068159
Use hipGetDeviceProperties to avoid int overflows
2021-02-23 10:14:05 -05:00
6ecbcc277b
update death tests for removed commands
2021-02-23 09:59:24 -05:00
d44af3256d
Fix lal_charmm.cu to support HIP compilation
2021-02-23 09:51:27 -05:00
8c9e9fa9ee
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
ba1cb4218f
update the label to prevent warning on duplicate label
2021-02-23 07:11:43 -06:00
7e411f2b12
New makefile in lib/nnp/ dir, updated Install.sh
2021-02-23 14:05:06 +01:00
464d9a01c5
apply utils::strdup() in a few more cases
2021-02-23 06:48:45 -06:00
120cdcd7f6
update the kim commands doc
2021-02-23 06:12:11 -06:00
d6380f2fd3
Set the skin and timestep default values
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Set the skin and timestep default values as 2.0 Angstroms and 1.0
femtosecond for every unit system
2021-02-23 06:12:10 -06:00
906afd9a32
set the skin value to 2.0 Angstroms
2021-02-23 06:12:10 -06:00
fd9a568df4
clean up the kim command, remove unused targets and double used one to avoid warning
2021-02-23 06:12:10 -06:00
efa5eff85c
Some minor changes to kim_commands.rst
2021-02-23 06:12:10 -06:00
9273a45d34
Revising kim command documentation.
2021-02-23 06:12:10 -06:00
31a878bcd6
remove the old kim commands
2021-02-23 06:12:10 -06:00
f04b8f525e
naming update
2021-02-23 06:12:10 -06:00
9023847708
update the kim command name
2021-02-23 06:12:09 -06:00
f0fd379c70
update the kim command interface with the new changes
2021-02-23 06:12:09 -06:00
5c00162367
Adding extra cases for 'kim query command'
2021-02-23 06:12:09 -06:00
eea023321a
Fix a minor mistake in variable name
2021-02-23 06:12:09 -06:00
2fb0506a43
Fix some typos in kim interface
2021-02-23 06:12:09 -06:00
d73ba9a3b4
Update the 'kim param' doc with the new interface
2021-02-23 06:12:09 -06:00
ad93c64fa6
update the kim command unittests to match with the new kim param interface
2021-02-23 06:12:08 -06:00
4af0714a8c
Update the 'kim param' interface
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Remove the dependency to 'kim init'. To get/set the parameter
values, pair style must be assigned. Must use 'kim interactions'
or 'pair_style kim' before 'kim param get/set'
2021-02-23 06:12:08 -06:00
21a78d8031
Corect the function name in lower case
2021-02-23 06:12:08 -06:00
9fc0753cef
correct the reference to kim command
2021-02-23 06:12:08 -06:00
40e8f01aa6
correct the reference to kim command
2021-02-23 06:12:08 -06:00
0fdaf58610
correct the reference to kim command
2021-02-23 06:12:08 -06:00
a254d5b480
minor correction
2021-02-23 06:12:08 -06:00
aefd965065
update the intro for the kim command
2021-02-23 06:12:07 -06:00
0e46551632
Remove the old command interface and update the kim command as the only one
2021-02-23 06:12:07 -06:00
4cd42093a0
fixed the correct models for extra tests and update the command interface
2021-02-23 06:12:07 -06:00
3b9cbe4361
Update the kim command doc
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Update the document with the latest interface changes. Replace the
discontinued models in the examples with the correct models. Test all
provided examples and fix the mistakes in them.
2021-02-23 06:12:07 -06:00
29926c4f71
update kim command unittests with extra test cases for kim param command
2021-02-23 06:12:07 -06:00
c139adf95b
Fix the index for get argument and correct the string variable format
2021-02-23 06:12:07 -06:00
21a60235eb
Fix a wrong indexing for optional explicit argument
2021-02-23 06:12:06 -06:00
a73f6f58ad
Extra check to prevent illegal neighbor request esp, in unit conversion mode
2021-02-23 06:12:06 -06:00
ab05e9f5c1
update the log files for the kim command examples
2021-02-23 06:11:54 -06:00
6dbb0230c2
Updated documentation, cleaned source
2021-02-22 22:57:45 +01:00
