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a88efcbbda
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sign flip in pitorsion
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2022-04-22 13:50:48 -06:00 |
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1d12069daf
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fix typo in index
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2022-04-22 13:18:30 -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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23d39c7d02
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Merge branch 'develop' into create-overlap
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2022-04-22 10:37:39 -06:00 |
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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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4de9ab85ce
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Completed inner cutoff, KOKKOS still in progress
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2022-04-21 17:30:12 -06:00 |
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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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ea66d4e73f
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mostly doc page edits
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2022-04-21 16:00:53 -06:00 |
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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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247c61c93f
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make portable to ubuntu
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2022-04-21 13:01:13 -04:00 |
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04afec7771
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fix minor doc issues
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2022-04-21 13:00:26 -04:00 |
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05a845fafd
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compute_dihedral finally agrees with numdiff!
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2022-04-21 18:37:26 +02:00 |
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6dcafd693f
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Update fix_nve.rst
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2022-04-21 10:13:05 -06:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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1df430aef4
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align with doc folder makefile
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2022-04-21 12:02:05 -04:00 |
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b7a3af7bd1
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update plumed version in containers and install python3-venv
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2022-04-21 12:01:49 -04:00 |
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556ad777d1
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update code to use safe fread() and thus silence compiler warnings on ubuntu
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2022-04-21 11:53:59 -04:00 |
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b7d329f9b3
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remove unused field in class
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2022-04-21 07:58:54 -04:00 |
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1a8ba25444
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silence some excessive warning by the new Intel compilers
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2022-04-21 07:58:43 -04:00 |
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e9eb74e13a
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add missing override
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2022-04-21 07:50:48 -04:00 |
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c07551072d
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must check if externally set C++ standard is at least c++11
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2022-04-21 07:50:30 -04:00 |
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e8cacc4380
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Updated example syntax
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2022-04-20 18:17:23 -06:00 |
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b4b6ba91e0
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Slight adjustment to definition of Sinner and Dinner
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2022-04-20 18:01:24 -06:00 |
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9cac62401d
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only set the C++ standard value if it is not set externally
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2022-04-20 19:32:42 -04:00 |
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04ac4c4695
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debug info for bitorsions
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2022-04-20 16:55:56 -06:00 |
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