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b631411985
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Derives from PairILPGrapheneHBN instead of Pair
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 14:26:13 +08:00 |
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26ca371d93
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 23:47:49 -04:00 |
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79a7d2abf6
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remove error docs from header files
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2022-04-22 23:31:15 -04:00 |
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e49930df21
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Merge branch 'develop' into safer-data-file-parsing
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2022-04-22 23:13:39 -04:00 |
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471c728ac4
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Merge pull request #3224 from lammps/dynamic-groups
change update of dynamic groups to post_force location in timestep
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2022-04-22 23:11:17 -04:00 |
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cbefeeb677
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Merge pull request #3220 from athomps/specify-verlet
Explcitly state that fix nve uses velocity-Verlet integrator
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2022-04-22 23:10:48 -04:00 |
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8115e8a5a4
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Merge pull request #3226 from lammps/error-url
Add utility to print url with link to error message in online manual
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2022-04-22 23:10:21 -04:00 |
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9f9a5ca76f
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:53:02 -04:00 |
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9be8ef09a2
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Merge pull request #3229 from lammps/fix-adapt-angle
Fix adapt angle
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2022-04-22 22:44:18 -04:00 |
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97bfc0bb77
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avoid (unlikely) overflow
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2022-04-22 22:38:46 -04:00 |
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cf647347c9
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Merge branch 'develop' into safer-data-file-parsing
# Conflicts:
# src/atom.cpp
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2022-04-22 22:25:41 -04:00 |
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8e9cc0eb51
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Merge branch 'develop' into compute_temp_profile_dof
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2022-04-22 22:16:42 -04:00 |
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47564ab6bc
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:11:41 -04:00 |
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1319cb2cf5
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fix typo
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2022-04-22 22:08:13 -04:00 |
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aed7bafac0
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Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
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2022-04-22 22:03:26 -04:00 |
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3a5ab301b2
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propagate changes from previous commit to other packages that were missing them
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2022-04-22 21:46:24 -04:00 |
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5aebd151b6
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Update compute_temp_profile.rst
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2022-04-22 18:47:13 -06:00 |
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16dd89c641
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Added qualifier to assertions + note about inhomogeneous rigid systems
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2022-04-23 10:30:44 +10:00 |
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a90c632ae2
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fix bug when no other post_force fixes are defined
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2022-04-22 17:10:56 -06:00 |
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01e7530902
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shorten URL message text
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2022-04-22 17:00:55 -04:00 |
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907bcd16a8
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Update compute_temp_profile.rst
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2022-04-22 14:21:57 -06:00 |
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b40e662b10
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Merge pull request #3223 from akohlmey/less-fmtlib-warnings
Reduce excessive warnings from fmtlib and assorted small changes
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2022-04-22 15:03:49 -04:00 |
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fec5538d3c
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fix initialization bugs
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2022-04-22 13:52:15 -04:00 |
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1568974e8e
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whitespace
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2022-04-22 13:39:05 -04:00 |
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c054edda6b
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allow larger error margin for pressure computes
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2022-04-22 13:22:01 -04:00 |
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c0d0c84f7d
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update unit test files to implementation changes
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2022-04-22 12:16:28 -04:00 |
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da520bf8b7
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integrate better into manual and traditional build system
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2022-04-22 11:38:55 -04:00 |
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68d1c856b3
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fix typo
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2022-04-22 11:27:08 -04:00 |
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77b563a024
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disable unknown pragma warnings for the summit machine when using CUDA
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2022-04-22 11:23:54 -04:00 |
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b4e2e2ec34
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add support for angle cosine
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2022-04-22 09:12:12 -06:00 |
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a6f2f04664
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Removed forgotten neighbor->ago condition in compute_born_matrix. Rewritten compute_pair loop so that newton condition does not affect results.
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2022-04-22 16:59:52 +02:00 |
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644b3f6933
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clarify and remove redundant text
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2022-04-22 09:32:10 -04:00 |
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23186da560
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Merge branch 'snap-inner-bug-printf' of github.com:megmcca/lammps into less-fmtlib-warnings
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2022-04-22 09:26:29 -04:00 |
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3b1021abd1
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cosmetic changes. improve programming style conformance
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2022-04-22 08:36:20 -04:00 |
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55a7c341af
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improve data file section parsing
- avoid segfaults when dereferencing a null pointer on short files
- allow skipping over empty and comment-only lines.
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2022-04-22 08:35:09 -04:00 |
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6d56629660
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improve error messages
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2022-04-22 08:31:53 -04:00 |
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dc4752ef63
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add convenience function for printing a missing arguments error message
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2022-04-22 08:28:14 -04:00 |
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079d3ea067
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remove extraneous printf line
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2022-04-22 06:16:45 -06:00 |
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3e9f207062
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Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-22 20:00:28 +08:00 |
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e0049a07f3
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Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-22 17:55:05 +08:00 |
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13664a0185
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add utility to print url with pointer to error message
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2022-04-22 05:25:50 -04:00 |
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3f3c481554
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add support to fix adapt for angle coeffs
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2022-04-21 17:00:11 -06:00 |
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0b6a689f3c
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Removed the domain->minimum_image() calls from dihedral_nharmonic and angle_cosine.
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2022-04-22 00:37:49 +02:00 |
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6b3c868c6e
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Removed commented previous nb list request.
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2022-04-22 00:26:00 +02:00 |
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5fd2311951
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Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
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2022-04-22 00:24:50 +02:00 |
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0b0947c167
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Solved the dihedral index problem. It was actually the indices used.
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2022-04-22 00:20:25 +02:00 |
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0ece11c491
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add a code comment
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2022-04-21 15:19:04 -06:00 |
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8cb47c8504
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change update of dynamic groups to post_force location in timestep
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2022-04-21 15:02:47 -06:00 |
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c6abc9e682
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need wheel module for modern install procedure
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2022-04-21 16:15:42 -04:00 |
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09187801c1
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suppress nvcc unknown pragma warnings
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2022-04-21 15:01:46 -04:00 |
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