jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
25,796 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

25796 Commits

Author SHA1 Message Date
Yury Lysogorskiy d1fd2f74d1 update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2 
update lib/pace/Makefile: -O3 optimization
 2021-04-08 16:06:05 +02:00
Yury Lysogorskiy 73ee7805dc remove GPL3 license terms from src/USER-PACE/pair_pace.* 
delete lib/pace/CMakeLists.txt
 2021-04-08 12:13:33 +02:00
Yury Lysogorskiy d22d6ad45d cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces) 
lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
 2021-04-08 11:52:49 +02:00
Axel Kohlmeyer 8a233a5ec7
add unit test reference data for USER-PACE 2021-04-07 19:30:38 -04:00
Axel Kohlmeyer f6f383bf99
add .gitignore file to lib/pace folder 2021-04-07 19:29:22 -04:00
Axel Kohlmeyer b57025523f
honor LAMMPS_POTENTIALS environment variable when loading potential file 2021-04-07 19:28:02 -04:00
Axel Kohlmeyer 2d4b05ffa6
refactor code to more closely match LAMMPS coding conventions 
- 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
Axel Kohlmeyer 2d1fc67b5d
update .gitignore 2021-04-07 19:09:43 -04:00
Axel Kohlmeyer 084c0713d6
resolve whitespace issues 2021-04-07 18:05:00 -04:00
Axel Kohlmeyer 7b34f025ee
correct src/Makefile for USER-PACE 2021-04-07 17:46:18 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 0496626533
Merge branch 'master' into feature/user-pace 2021-04-07 16:26:26 -04:00
Axel Kohlmeyer 6569c2e434
Merge pull request #2694 from akohlmey/neighlist-interface-updates 
Neighbor list library/python interface improvements
 2021-04-07 16:25:38 -04:00
Aidan Thompson feda2dc08d Updated doc page and spelling 2021-04-07 14:07:58 -06:00
Axel Kohlmeyer 3c5424722e
Merge pull request #2698 from jtclemm/gran_attractive 
New option for granular pairstyles and updates to granular walls
 2021-04-07 16:02:57 -04:00
Axel Kohlmeyer 5bdf032035
Merge pull request #2308 from akohlmey/gpu-unittest 
Add support for testing pair styles in the GPU package
 2021-04-07 15:03:03 -04:00
Axel Kohlmeyer ea8277ce87
whitespace fixes 2021-04-07 14:59:33 -04:00
Axel Kohlmeyer f072289ac1
need to initialize limit_damping array to NULL 2021-04-07 14:52:36 -04:00
Axel Kohlmeyer 7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu 2021-04-07 14:26:27 -04:00
Axel Kohlmeyer 9af086916b
skip GPU tests for a couple more tabulated coulomb tests 2021-04-07 14:11:25 -04:00
Axel Kohlmeyer 835820ba00
reorder includes 2021-04-07 14:00:27 -04:00
Axel Kohlmeyer 5d00fa7ec5
update constants for lj/cubic/gpu from CPU version 2021-04-07 14:00:14 -04:00
Yury Lysogorskiy 29c78d022a add lib/pace/Makefile.lammps 2021-04-07 19:54:35 +02:00
Axel Kohlmeyer 6909bc234a
Merge pull request #2700 from rbberger/python_calls_refactor 
Python package refactor
 2021-04-07 13:35:53 -04:00
Joel Clemmer da56b9de56 Adding user-omp support 2021-04-07 07:48:43 -06:00
Yury Lysogorskiy 0d1ccbe1b5 Move A.Thomson's modifications on doc and examples in: 
- doc/src/.rst
- examples/USER/pace
- potentials
 2021-04-07 12:43:28 +02:00
Yury Lysogorskiy 3de3302767 remove source files from lib/pace; 
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
Axel Kohlmeyer 717faa6515
correctly detect GPU package with CUDA api 2021-04-06 19:12:28 -04:00
Axel Kohlmeyer 932ea80b25
update reference data for angle style cosine/periodic 2021-04-06 18:39:37 -04:00
Richard Berger 0ae75aabcd
Remove unused variables 2021-04-06 17:10:16 -04:00
Richard Berger b6776ca3de
Remove GCC optimization pragma for GCC < 4.9 due to compiler segfault 2021-04-06 16:48:18 -04:00
Richard Berger 5af294d49e
Update test_potential_file_reader.cpp 2021-04-06 16:47:06 -04:00
Axel Kohlmeyer 4ba45ddd84
Merge pull request #2697 from ndtrung81/fix-rigid-nh-small-deposit 
Fixed a bug with rigid/{nvt,npt,nve,nph}/small when used with fix deposit
 2021-04-06 16:08:12 -04:00
Joel Clemmer c44b8f18ee Adding explicit parentheses to logical operations 2021-04-06 13:54:11 -06:00
Joel Clemmer 8e43d58fab Switching logical operators to match preferred style 2021-04-06 13:48:56 -06:00
Joel Clemmer 6294a7c0dd Merge branch 'master' into gran_attractive 2021-04-06 13:11:37 -06:00
Joel Clemmer 80a65150c2 Patching uninitialized values, replacing lines in documentation 2021-04-06 13:09:46 -06:00
Richard Berger 0aa9aa96f6
Update pair_python 2021-04-06 14:50:08 -04:00
Richard Berger 7e9fa25121
Update fix_python_move.cpp 2021-04-06 14:48:44 -04:00
Richard Berger 5ee24c5b89
Update fix_python_invoke 2021-04-06 14:47:20 -04:00
Richard Berger da5bd578ad
Simplify python_impl.cpp 2021-04-06 14:46:35 -04:00
Richard Berger e5a665c1d9
Add utilities for Python code 2021-04-06 14:45:07 -04:00
Axel Kohlmeyer 190a689354
Merge branch 'master' into gpu-unittest 
# 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
Axel Kohlmeyer 00e4bdb2b7
Merge pull request #2692 from arghdos/master 
Porting to new default platform for AMD/HIP in ROCm 4.1
 2021-04-06 14:39:30 -04:00
Axel Kohlmeyer 0b4d3588b5
Merge pull request #2695 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2021-04-06 14:12:51 -04:00
Axel Kohlmeyer e332382dea
Merge pull request #2696 from rbberger/offline_builds 
CMake: Improve support for offline builds
 2021-04-06 13:52:11 -04:00
Axel Kohlmeyer 698b9b9519
relax epsilon some more 2021-04-06 13:36:27 -04:00
Axel Kohlmeyer e01e0298cb
fix uninitialized data access after restart bug in USER-YAFF pair styles 
also fix some source formatting issues
 2021-04-06 13:32:42 -04:00
Axel Kohlmeyer db400c91ae
relax error a little bit to avoid failure on macos 2021-04-06 11:37:59 -04:00
Axel Kohlmeyer d346c53914
silence compiler warnings about formats 2021-04-06 11:28:19 -04:00