fc0aa0e844
Merge pull request #3043 from rbberger/container_updates
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Container updates
2021-12-02 14:43:20 -05:00
42df189abd
update .gitignore
2021-12-02 13:49:26 -05:00
2527eb5914
reorganize integration of sw/mod into the sw pair style docs
2021-12-02 12:47:18 -05:00
3dff9cf2c1
update false positives
2021-12-02 12:27:54 -05:00
8847f359ba
integrate sw/mod pair style into documentation
2021-12-02 12:23:01 -05:00
7651be3e02
add force style test
2021-12-02 12:20:33 -05:00
ecd51ba4fe
remove obsolete/redundant files
2021-12-02 12:20:10 -05:00
718a9e2bae
whitespace
2021-12-02 12:13:12 -05:00
c33e6538bb
simplification by deriving pair style sw/mod/omp from sw/omp instead of sw/mod
2021-12-02 12:12:57 -05:00
3bf171d753
move pair sw/mod/omp to correct location
2021-12-02 12:01:05 -05:00
30d3b2c209
merge rst files and add omp style
2021-12-02 15:46:00 +02:00
47f578bcca
Fixup typos
2021-12-01 21:15:28 -06:00
65d31dfeb1
Adjustments to lib/kim/Install.py and docs
2021-12-01 16:49:00 -06:00
c03cdfdf60
Add libyaml-cpp dev package
2021-12-01 14:00:08 -05:00
195455faa8
Update GPU and NVIDIA container definitions
2021-12-01 13:48:54 -05:00
01ddfe95f0
prepare fix plumed to be compatible with version 2.8
2021-12-01 13:44:56 -05:00
e75312ddf6
Update ROCm containers to v4.5.0
2021-12-01 13:24:07 -05:00
ff919af3ef
Update container bundled PLUMED to v2.7.3
2021-12-01 11:39:05 -05:00
4d4c04dd7c
include support for building with plumed 2.7.3 and 2.6.5
2021-12-01 10:56:23 -05:00
e0770a2ac0
Add Ubuntu 20.04 OneAPI container definition
2021-12-01 10:41:01 -05:00
3bc36070a9
fix the invoking issue
2021-12-01 04:56:46 +02:00
8589ecd6c1
Merge pull request #3019 from stanmoore1/kk_update_3.5.0
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Update Kokkos library in LAMMPS to v3.5.0
2021-11-30 16:58:38 -05:00
b3d7904120
Update docs
2021-11-30 11:12:30 -07:00
420c1097a9
Update Kokkos CMake file
2021-11-30 11:02:11 -07:00
b2410ee70b
Update Kokkos library in LAMMPS to v3.5.0
2021-11-30 10:57:43 -07:00
c0b827e006
Merge branch 'kk_update_3.5.0' of github.com:stanmoore1/lammps into kk_update_3.5.0
2021-11-30 10:52:51 -07:00
b61fc38711
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.5.0
2021-11-30 10:52:21 -07:00
4a05628938
bug fixes from Doug Spearot
2021-11-30 08:22:38 -07:00
8556b71949
derived class of sw
2021-11-30 10:14:20 +02:00
f1c52ddb5c
make documentation of a few pair styles more consistent with the rest
2021-11-29 15:57:11 -05:00
597054edf3
A modification to SW potential
2021-11-29 16:08:32 +02:00
ddf97fa8fc
tweak error messages
2021-11-24 15:34:43 -05:00
2a68c6edba
add (global) restart support to fix charge/regulation
2021-11-24 15:34:30 -05:00
ae0f4dcfc1
generate atom tags for newly created atoms, if tags are enabled. triclinic support.
2021-11-24 15:33:32 -05:00
4d19895a88
Merge branch 'master' into delete-atoms-porosity-group
2021-11-23 16:05:02 -07:00
1a4511bb8d
Merge pull request #3034 from akohlmey/mixing-info
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Provide information about pair_coeff mixing and improve hybrid docs
2021-11-22 16:22:24 -05:00
ef2e51b344
whitespace fixes
2021-11-22 14:58:41 -05:00
6b605e932b
Merge branch 'develop' into mixing-info
2021-11-22 14:58:19 -05:00
a83329a1a7
Merge pull request #3032 from GenieTim/compute-pair-distance-vector
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Add dx, dy and dz computes to compute bond/local and property/local
2021-11-22 14:50:15 -05:00
0931da9cad
Cleaned up comments in fix_gpu.cpp
2021-11-20 08:38:13 -06:00
a06c4767a0
Merge branch 'upstream' into gpu-newton-pair-on
2021-11-20 08:30:39 -06:00
f135d8bb4e
Fix issue where direction correction in compute bond/local might not have been correct
2021-11-20 14:34:24 +01:00
2c8c33fb9a
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
b2dae36eb9
discuss mixing informational message
2021-11-19 14:36:00 -05:00
3d4b0121cb
improve pair hybrid documentation with respect to mixing
2021-11-19 14:18:55 -05:00
23d40a1d61
report how many pair_coeff settings parameters were generated from mixing
2021-11-19 13:43:32 -05:00
b55ea05f3b
Add some example tags for force style tests
2021-11-19 09:23:47 -05:00
4ac351eba6
Add tags to force-style tests
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Adds an optional "tags" entry in the force style test YAML. This is a
comma-separated list of keywords, which are parsed by CMake and added as labels
for CTest. This allows more fine-grained filtering of tests. Any
newly-generated YAML file automatically adds the "generated" tag.
2021-11-19 09:23:31 -05:00
74577fa584
Fix issue where direction correction in compute pair/local might not have been correct
2021-11-19 08:08:07 +01:00
7f17c55198
Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
2021-11-18 14:08:01 -08:00
