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b57c8bda51
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build yaml library using custom CMakeLists.txt file
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2021-10-21 23:39:56 -04:00 |
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d8db9dd3ac
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Merge branch 'develop' into multi-config-support
# Conflicts:
# cmake/Modules/GTest.cmake
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2021-10-21 10:26:31 -04:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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8cf030e476
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small tweak for mixed precision GPU runs
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2021-10-16 07:28:16 -04:00 |
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6827f71f26
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pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
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2021-10-15 20:23:07 -04:00 |
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d857685e74
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use emplace_back() instead of push_back()
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2021-10-14 01:31:48 -04:00 |
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cc416b97f0
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Merge pull request #2990 from akohlmey/clang-tidy-refactor
First chunk of semi-automated refactoring using clang-tidy
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2021-10-13 22:51:25 -04:00 |
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56ce880b32
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update force-style test data with corrected efield strength computation
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2021-10-13 18:06:49 -04:00 |
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165708adeb
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use nullptr in unittest tree
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2021-10-12 22:52:50 -04:00 |
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e79930dfb9
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add check to prohibit using fix efield component in periodic direction with reaxff
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2021-10-11 16:48:38 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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c8c3e8f661
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use predefined constant and apply optimization for power function with integer argument
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2021-10-09 11:27:35 -04:00 |
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018e37a2e9
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add unit tests for bond style fene/nm/split and pair style nm/cut/split
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2021-10-09 11:06:18 -04:00 |
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277f7a7e51
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reduce electric field strength
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2021-09-30 08:29:55 -04:00 |
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05d2002db6
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add test for using fix acks2/reaxff with fix efield
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2021-09-30 07:04:46 -04:00 |
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359aa1d805
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Merge branch 'master' into acks2_release
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2021-09-30 00:26:25 -04:00 |
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cbc5a2933a
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tweak epsilon
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2021-09-21 15:44:42 -04:00 |
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c9a8319a93
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use more relealistic element ratio
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2021-09-21 15:02:45 -04:00 |
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0ddf63acc9
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update ACKS2 unit test with potential parameters from example
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2021-09-21 14:41:37 -04:00 |
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fe64649e49
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Merge branch 'master' into multi-config-support
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2021-09-20 20:42:03 -04:00 |
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3caa066c28
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simplify/optimize code
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2021-09-15 16:23:07 -04:00 |
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b4acacf5cb
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add minimal example and a unit test input
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2021-09-14 16:40:42 -04:00 |
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84c945f7fb
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Use multi-config compatible way to integrate googletest for unit testing
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2021-09-11 04:50:04 -04:00 |
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a954ddac5a
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add missing "private"
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2021-09-09 18:03:17 -04:00 |
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4e92c68244
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allow skipping fix timestep tests when LAMMPS was compiled for static libs
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2021-09-08 23:41:31 -04:00 |
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04748779fd
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tweak epsilon for portability to FreeBSD
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2021-09-08 15:41:43 -04:00 |
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b8ed4b28b3
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add test for fix adapt with hybrid pair
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2021-08-31 14:28:09 -04:00 |
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4be33df8fb
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relax force test epsilon values a little for cross-platform tests
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2021-08-27 14:57:31 -04:00 |
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c7357d5731
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-08-26 05:30:50 -04:00 |
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e3af1544f1
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Merge pull request #2804 from Vsevak/tip4p_fix_types
Fix atom types handling in the tip4p/gpu kernels
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2021-08-26 01:08:19 -04:00 |
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8468d89ec8
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tweak epsilon for passing test on macOS
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2021-08-25 23:31:53 -04:00 |
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cc98f9b1e6
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add unit test
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2021-08-25 07:42:37 -04:00 |
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b55673f0a6
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add unit test
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2021-08-25 07:42:37 -04:00 |
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61b9d4a19f
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update epsilon
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2021-08-25 07:42:37 -04:00 |
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ccbf39d2c9
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add unit tests using pppm and ewald with a tilted box
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2021-08-24 16:00:26 -04:00 |
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2150fb7413
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adjust epsilon for portability
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2021-08-24 15:41:42 -04:00 |
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2239130798
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randomize bilayer data file positions to make interlayer tests more reliable
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2021-08-24 15:41:28 -04:00 |
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862cb43fa9
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Enable unittest for GPU lj/cut/tip4p/long
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2021-08-24 17:07:51 +03:00 |
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cb19806020
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update ReaxFF reference data due to use of more precise constants in fix qeq/reax
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2021-08-23 20:34:44 -04:00 |
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6bc8da05b9
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reformat unittest tree with clang-format
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2021-08-23 17:06:30 -04:00 |
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8b2e3ad3ee
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add unit tests for fix addtorque
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2021-08-22 14:27:38 -04:00 |
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bb852f2393
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skip some more aliased styles
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2021-08-22 14:21:31 -04:00 |
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bb5a11b330
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add timestepping unit tests for atom style sphere
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2021-08-22 14:16:50 -04:00 |
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bf618b3128
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support tests for integrators with dipoles and extended particles
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2021-08-22 12:44:02 -04:00 |
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d9538a4745
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skip some aliases when checking for missing force style tests
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2021-08-22 11:55:37 -04:00 |
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db887b4d7a
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add unit test for angle style dipole
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2021-08-22 11:49:29 -04:00 |
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433ece22ec
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add unit test for dihedral style spherical
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2021-08-22 11:28:32 -04:00 |
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eeff288541
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tweak settings to pass OpenCL GPU tests in mixed precision
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2021-08-22 10:50:28 -04:00 |
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dd670bab66
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update dipole data file with randomized dipole orientations
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2021-08-21 20:50:16 -04:00 |
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46e4e1b60e
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add kspace tests with dipoles
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2021-08-21 20:45:25 -04:00 |
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