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4b6090a8cb
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Add direction consistency check to pair/local too
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2021-11-18 19:28:51 +01:00 |
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36e4e3e746
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Add ddx, dy and dz computes to compute bond/local and property/local
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2021-11-18 17:22:32 +01:00 |
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15f1c2d960
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Fix inaccurate error message
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2021-11-18 08:50:09 -07:00 |
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94b11964f8
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Write dump header after sort to fix incorrect atom count for multiproc
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2021-11-18 08:32:41 -07:00 |
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5616336d5e
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Allow sorting with reorderflag for more than 2 billion atoms
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2021-11-18 07:59:45 -07:00 |
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29471bd425
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Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
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2021-11-17 14:09:51 -07:00 |
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229ce0a61b
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Merge pull request #3027 from yihengwuKP/fix-reorder-remd
Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-17 14:11:12 -05:00 |
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377b5b4ab3
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Merge pull request #3020 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-11-17 14:00:13 -05:00 |
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ef30e3bd35
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clarifications and corrections for the discussion of the main git branches
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2021-11-17 06:58:44 -05:00 |
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2b480f87f1
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fix segfault when using atom style smd as part of a hybrid style
also remove redundant for clearing
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2021-11-16 21:48:33 -05:00 |
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d576b69dbc
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plug memory leaks
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2021-11-16 21:41:08 -05:00 |
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d0a4c4467f
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replace replicated functionality with shared code in base class
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2021-11-16 13:53:52 -05:00 |
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ed8c86d248
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correct uninitialized data access bug due to shadowing of a base class member
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2021-11-16 10:46:09 -05:00 |
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1c1cd60baf
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Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-15 18:21:17 -06:00 |
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766f975b74
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Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
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2021-11-13 07:00:12 -06:00 |
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906e78c198
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Merge branch 'gpu-newton-pair-on' of https://github.com/ndtrung81/lammps into gpu-newton-pair-on
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2021-11-13 06:39:23 -06:00 |
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65fb78b6d5
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Finally updated the nm_split_styles, removed hard-coded r0=2^1/6 cutoff
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2021-11-12 14:44:18 -05:00 |
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25db8a21bc
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account for increased floating point errors when summing numbers to zero
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2021-11-07 08:29:16 -05:00 |
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ac6654cf0c
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skip MPI tests if they would be oversubscribing the available processors
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2021-11-07 08:28:16 -05:00 |
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16c50b3873
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whitespace
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2021-11-07 08:27:25 -05:00 |
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7c5640c1c9
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we may call ->set_molecule() only in MOLECULE mode
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2021-11-05 16:27:58 -04:00 |
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49258e9301
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add missing assignment
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2021-11-05 16:19:19 -04:00 |
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03e3dfa94d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.5.0
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2021-11-05 13:46:50 -04:00 |
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d1403c62c8
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update restrictions note for dump_modify
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2021-11-05 10:56:54 -04:00 |
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ebb3dcd9ff
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Remove error message
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2021-11-04 20:20:07 -06:00 |
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07a25144ee
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Remove error from dump.h
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2021-11-04 20:06:30 -06:00 |
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136c15a8ba
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Allow dump sort to work with more than 2 billion atoms
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2021-11-04 19:59:48 -06:00 |
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a4ceda9706
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Merge pull request #2940 from akohlmey/multi-config-support
Support multi-config builds with CMake
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2021-11-04 15:21:58 -07:00 |
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b3c5f6a4fd
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whitespace
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2021-11-04 16:48:29 -04:00 |
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935c17f02e
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Document multi-configuration build support in CMake
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2021-11-04 16:32:21 -04:00 |
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1a940e052e
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add support for and apply clang-format to lammps-shell code
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2021-11-04 15:55:28 -04:00 |
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aab4f71019
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Merge branch 'develop' into multi-config-support
# Conflicts:
# unittest/force-styles/test_error_stats.cpp
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2021-11-04 15:50:49 -04:00 |
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2cd862e4a2
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Update lebedeva potential file and docs based on email on mailing list
https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
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2021-11-04 15:24:41 -04:00 |
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8e89c7c654
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correct unit description of eta_n0 parameters. fixes #3016
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2021-11-04 15:24:41 -04:00 |
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825945f783
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mention that dump sorting is limited to less than 2 billion atoms
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2021-11-04 15:24:41 -04:00 |
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461a7afc22
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remove PYTHON from "most" cmake preset.
The PYTHON package cannot be compiled without the python development
support being installed, so it must not be in the "most" preset
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2021-11-04 15:24:41 -04:00 |
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3ec3085f39
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Merge pull request #3017 from akohlmey/portability-improvements
Portability improvements
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2021-11-04 12:21:11 -07:00 |
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564098e629
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Update Kokkos library in LAMMPS to v3.5.0
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2021-11-04 12:45:59 -06:00 |
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7c80911f66
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whitespace
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2021-11-03 15:23:29 -04:00 |
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439f997a10
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skip test for file not readable due to permissions on windows
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2021-11-03 14:54:38 -04:00 |
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62fc7b6fa0
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small tweaks to make replacing the CMakeLists.txt file work as expected
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2021-11-03 14:44:16 -04:00 |
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37dfc9e141
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simplify by not trying to use fetchcontent but do all steps manually
as it turns out, fetchcontent is calling external_project internally at
some point which to avoid is why this function was started in the first place
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2021-11-03 14:43:18 -04:00 |
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b7bf60ea53
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use the portable platform::unlink() instead of unlink()
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2021-11-03 14:26:50 -04:00 |
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35ff47411b
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Merge branch 'multi-config-support' of github.com:akohlmey/lammps into multi-config-support
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2021-11-03 12:35:40 -04:00 |
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7f0b2334a5
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update plugin loader test
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2021-11-03 11:52:32 -04:00 |
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b95e12bb6c
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add additional function argument where we can supply our own CMakeLists.txt file
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2021-11-03 11:50:39 -04:00 |
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eb3f928f31
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tweak epsilon for portability with windows
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2021-11-03 10:54:40 -04:00 |
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1ad982aa85
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improve portability of unit test code for windows compilers
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2021-11-03 10:54:21 -04:00 |
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50f39cd752
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implement and use a platform neutral abstraction of unsetenv(3)
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2021-11-03 10:53:45 -04:00 |
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a9c6f943e1
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correct test comparisons
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2021-11-02 23:07:44 -04:00 |
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