b57025523f
honor LAMMPS_POTENTIALS environment variable when loading potential file
2021-04-07 19:28:02 -04:00
2d4b05ffa6
refactor code to more closely match LAMMPS coding conventions
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- update indentation to 2 characters
- remove dead code and unused class members
- use convenience functions in many places
- reuse code and members from Pair base class
- declare local functions/variables static
- PIMPL-ify access to the ACE evaluator library functions/classes
- correct settings member variables to match implementation
2021-04-07 19:13:10 -04:00
2d1fc67b5d
update .gitignore
2021-04-07 19:09:43 -04:00
084c0713d6
resolve whitespace issues
2021-04-07 18:05:00 -04:00
7b34f025ee
correct src/Makefile for USER-PACE
2021-04-07 17:46:18 -04:00
0151fd00c2
correct CMake support for USER-PACE package and align with recent conventions for downloading external code
2021-04-07 17:37:30 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
6569c2e434
Merge pull request #2694 from akohlmey/neighlist-interface-updates
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Neighbor list library/python interface improvements
2021-04-07 16:25:38 -04:00
feda2dc08d
Updated doc page and spelling
2021-04-07 14:07:58 -06:00
3c5424722e
Merge pull request #2698 from jtclemm/gran_attractive
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New option for granular pairstyles and updates to granular walls
2021-04-07 16:02:57 -04:00
5bc630f008
step version strings for next patch release
2021-04-07 15:07:06 -04:00
5bdf032035
Merge pull request #2308 from akohlmey/gpu-unittest
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Add support for testing pair styles in the GPU package
2021-04-07 15:03:03 -04:00
ea8277ce87
whitespace fixes
2021-04-07 14:59:33 -04:00
f072289ac1
need to initialize limit_damping array to NULL
2021-04-07 14:52:36 -04:00
7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
9af086916b
skip GPU tests for a couple more tabulated coulomb tests
2021-04-07 14:11:25 -04:00
835820ba00
reorder includes
2021-04-07 14:00:27 -04:00
5d00fa7ec5
update constants for lj/cubic/gpu from CPU version
2021-04-07 14:00:14 -04:00
29c78d022a
add lib/pace/Makefile.lammps
2021-04-07 19:54:35 +02:00
6909bc234a
Merge pull request #2700 from rbberger/python_calls_refactor
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Python package refactor
2021-04-07 13:35:53 -04:00
da56b9de56
Adding user-omp support
2021-04-07 07:48:43 -06:00
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
