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ded48cc031
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more optimizations and extend to other dump styles
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2021-12-21 10:57:42 -07:00 |
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4d31e300c6
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change to checking timestep for time dumps at start of each step
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2021-12-20 16:39:17 -07:00 |
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06c45fbe68
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fix compiler errors
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2021-12-20 14:26:22 -07:00 |
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5ead32f886
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more debugging and features
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2021-12-10 11:13:06 -07:00 |
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e2969d09e1
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bug fix for fix dt/reset freq of 1
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2021-12-09 11:53:47 -07:00 |
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d4149e9139
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bug fixes to make a series of test inputs run correctly
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2021-12-08 16:44:51 -07:00 |
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26492b13d5
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logic for dumps every steps and time delta
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2021-12-07 13:46:36 -07:00 |
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1afdd3c011
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new output vars for dumps
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2021-12-07 09:16:19 -07:00 |
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1a4511bb8d
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Merge pull request #3034 from akohlmey/mixing-info
Provide information about pair_coeff mixing and improve hybrid docs
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2021-11-22 16:22:24 -05:00 |
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ef2e51b344
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whitespace fixes
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2021-11-22 14:58:41 -05:00 |
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6b605e932b
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Merge branch 'develop' into mixing-info
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2021-11-22 14:58:19 -05:00 |
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a83329a1a7
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Merge pull request #3032 from GenieTim/compute-pair-distance-vector
Add dx, dy and dz computes to compute bond/local and property/local
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2021-11-22 14:50:15 -05:00 |
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f135d8bb4e
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Fix issue where direction correction in compute bond/local might not have been correct
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2021-11-20 14:34:24 +01:00 |
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b2dae36eb9
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discuss mixing informational message
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2021-11-19 14:36:00 -05:00 |
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3d4b0121cb
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improve pair hybrid documentation with respect to mixing
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2021-11-19 14:18:55 -05:00 |
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23d40a1d61
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report how many pair_coeff settings parameters were generated from mixing
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2021-11-19 13:43:32 -05:00 |
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74577fa584
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Fix issue where direction correction in compute pair/local might not have been correct
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2021-11-19 08:08:07 +01:00 |
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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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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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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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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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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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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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