0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
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- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
3de3302767
remove source files from lib/pace;
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add lib/pace/Install.py to automatically download the source files from github/ICAMS/lammps-user-pace;
add lib/pace/CMakeLists.txt to build libpace.a
add lib/pace/README
update src/USER-PACE/Install.sh
2021-04-07 12:20:24 +02:00
717faa6515
correctly detect GPU package with CUDA api
2021-04-06 19:12:28 -04:00
932ea80b25
update reference data for angle style cosine/periodic
2021-04-06 18:39:37 -04:00
0ae75aabcd
Remove unused variables
2021-04-06 17:10:16 -04:00
b6776ca3de
Remove GCC optimization pragma for GCC < 4.9 due to compiler segfault
2021-04-06 16:48:18 -04:00
5af294d49e
Update test_potential_file_reader.cpp
2021-04-06 16:47:06 -04:00
4ba45ddd84
Merge pull request #2697 from ndtrung81/fix-rigid-nh-small-deposit
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Fixed a bug with rigid/{nvt,npt,nve,nph}/small when used with fix deposit
2021-04-06 16:08:12 -04:00
c44b8f18ee
Adding explicit parentheses to logical operations
2021-04-06 13:54:11 -06:00
8e43d58fab
Switching logical operators to match preferred style
2021-04-06 13:48:56 -06:00
6294a7c0dd
Merge branch 'master' into gran_attractive
2021-04-06 13:11:37 -06:00
80a65150c2
Patching uninitialized values, replacing lines in documentation
2021-04-06 13:09:46 -06:00
0aa9aa96f6
Update pair_python
2021-04-06 14:50:08 -04:00
7e9fa25121
Update fix_python_move.cpp
2021-04-06 14:48:44 -04:00
5ee24c5b89
Update fix_python_invoke
2021-04-06 14:47:20 -04:00
da5bd578ad
Simplify python_impl.cpp
2021-04-06 14:46:35 -04:00
e5a665c1d9
Add utilities for Python code
2021-04-06 14:45:07 -04:00
190a689354
Merge branch 'master' into gpu-unittest
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# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
2021-04-06 14:45:06 -04:00
00e4bdb2b7
Merge pull request #2692 from arghdos/master
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Porting to new default platform for AMD/HIP in ROCm 4.1
2021-04-06 14:39:30 -04:00
0b4d3588b5
Merge pull request #2695 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-04-06 14:12:51 -04:00
e332382dea
Merge pull request #2696 from rbberger/offline_builds
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CMake: Improve support for offline builds
2021-04-06 13:52:11 -04:00
698b9b9519
relax epsilon some more
2021-04-06 13:36:27 -04:00
e01e0298cb
fix uninitialized data access after restart bug in USER-YAFF pair styles
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also fix some source formatting issues
2021-04-06 13:32:42 -04:00
db400c91ae
relax error a little bit to avoid failure on macos
2021-04-06 11:37:59 -04:00
d346c53914
silence compiler warnings about formats
2021-04-06 11:28:19 -04:00
6a99f5b5c5
WIP:
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- no auto-download of user-pace src yet
- lib/pace/*.cpp,*.h are provided explicitly yet.
- implement CMake integration in USER-PACE.cmake and in CMakeLists.txt
2021-04-06 17:24:54 +02:00
11d62b71c3
use clang preset when compiling on MacOS
2021-04-06 11:11:01 -04:00
ac0fa51b0b
Merge branch 'master' into gran_attractive
2021-04-06 08:40:56 -06:00
1fe284dbba
add examples for using fix rigid/nv?/small with fix deposit
2021-04-06 07:55:43 -04:00
8e28252ac9
Updated fix rigid/nh for the (g_f == 0) case
2021-04-06 00:19:20 -05:00
2fc9734fab
Fixed a bug with rigid/*/small when starting with an empty group of rigid bodies such as when using fix deposit
2021-04-05 23:51:11 -05:00
94068cc4c7
Add missing GTEST_MD5
2021-04-05 16:17:41 -04:00
7e57d6a334
add tests for "rerun"
2021-04-05 16:01:27 -04:00
fc6e10921d
add post yes/no keyword to rerun commmand (with default to no)
2021-04-05 15:38:59 -04:00
cbd439692e
Update cmake/Modules/Packages/KIM.cmake
2021-04-05 15:36:14 -04:00
d4550dbb4b
Update cmake/Modules/Packages/USER-SMD.cmake
2021-04-05 15:32:18 -04:00
2509190dae
Update cmake/Modules/YAML.cmake
2021-04-05 15:29:33 -04:00
88b9e99707
Update cmake/Modules/Packages/GPU.cmake
2021-04-05 15:26:58 -04:00
b718903efc
Update cmake/Modules/Packages/USER-PLUMED.cmake
2021-04-05 15:10:01 -04:00
8ccc19bb2a
Update cmake/Modules/Packages/LATTE.cmake
2021-04-05 15:05:48 -04:00
0277883fb2
Update cmake/Modules/Packages/USER-SCAFACOS.cmake
2021-04-05 15:05:48 -04:00
725332614a
Update cmake/Modules/Packages/MSCG.cmake
2021-04-05 15:05:47 -04:00
42ca8c5ba0
Update cmake/Modules/Packages/VORONOI.cmake
2021-04-05 15:05:47 -04:00
192ee276b1
Update cmake/Modules/Packages/KOKKOS.cmake
2021-04-05 15:05:47 -04:00
614411130b
Update cmake/Modules/Documentation.cmake
2021-04-05 14:44:27 -04:00
3b14606f06
Update cmake/Modules/MPI4WIN.cmake
2021-04-05 14:43:05 -04:00
8533bb17e7
Update cmake/Modules/OpenCLLoader.cmake
2021-04-05 14:36:38 -04:00
4e4a571dbd
Add advanced LAMMPS_DOWNLOADS_URL cmake option
2021-04-05 14:31:13 -04:00
f323fb29b3
Reverting no_attraction option in wall gran region docu
2021-04-05 11:53:49 -06:00
6bdf0138ac
Typos in documentation
2021-04-05 11:50:53 -06:00
