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33860 Commits

Author SHA1 Message Date
Axel Kohlmeyer 13d1ce38d2
remove copies 2022-11-30 19:22:59 -05:00
Axel Kohlmeyer 6966a0726b
remove redundant files and recreate logs 2022-11-30 19:17:40 -05:00
Axel Kohlmeyer b68e56e9be
(partially) apply clang-format 2022-11-30 19:11:20 -05:00
Axel Kohlmeyer c0a01ae19b
remove dead code 2022-11-30 19:10:27 -05:00
Axel Kohlmeyer 16e8e33d5b
move podstruct initialization from header to implementation file 2022-11-30 19:09:43 -05:00
Axel Kohlmeyer cd5bd9f378
add C++ marker for emacs 2022-11-30 19:08:18 -05:00
Axel Kohlmeyer 8eca05752a
sort list of files to achieve consistent fitting 2022-11-30 18:49:59 -05:00
Axel Kohlmeyer d61bfa05ea
correct Install.sh brokenness inherited from ELECTRODE/Install.sh 2022-11-30 18:49:29 -05:00
Ngoc-Cuong Nguyen 5ed380c2d6
Merge pull request #5 from akohlmey/pod-updates 
More ML-POD updates
 2022-11-30 16:07:52 -05:00
Axel Kohlmeyer 2db1a74ba7
update false positives list 2022-11-30 14:13:11 -05:00
Axel Kohlmeyer 479e5ca862
Merge branch 'develop' into document-style-flags 2022-11-30 13:57:45 -05:00
Steve Plimpton 7ce4b2eb68 fix bug with slab geometries 2022-11-30 11:55:19 -07:00
Axel Kohlmeyer e1d31a5633
Merge branch 'develop' into pod-updates 2022-11-30 13:47:40 -05:00
Axel Kohlmeyer e76e864152
Merge pull request #3539 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2022-11-30 13:45:05 -05:00
Axel Kohlmeyer 5900c8a06d
rewrap paragraphs 2022-11-30 13:41:42 -05:00
Axel Kohlmeyer cd4d6261e2
spelling 2022-11-30 13:34:42 -05:00
Axel Kohlmeyer e5b1b29912
Merge branch 'develop' into pod-updates 2022-11-30 13:25:32 -05:00
Steve Plimpton cc18528ea1 more bookkeeping changes 2022-11-30 10:56:54 -07:00
Axel Kohlmeyer be8b96557c
whitespace fixes 2022-11-30 12:13:31 -05:00
Axel Kohlmeyer afd7a6f485
programming style 2022-11-30 12:02:03 -05:00
Axel Kohlmeyer b543c4caa3
replace non-portable file globbing with LAMMPS utility functions 2022-11-30 12:01:53 -05:00
Axel Kohlmeyer fdeeb3fdbc
update .gitignore 2022-11-30 11:59:33 -05:00
Steve Plimpton d32da83eb6 small bookkeeping changes 2022-11-30 09:51:13 -07:00
Axel Kohlmeyer 72140e2608
Merge branch 'develop' into collected-small-changes 2022-11-30 08:52:13 -05:00
Axel Kohlmeyer c11eabddc0
error out when a bond/angle/dihedral/improper substyle is not used 
this implements the same behavior as for pair style hybrid
 2022-11-30 08:09:51 -05:00
Axel Kohlmeyer 5f3b719a7d
improve error messages 2022-11-30 08:09:12 -05:00
Axel Kohlmeyer 80e6575784
avoid segfault, if repscale array is not allocated 2022-11-30 08:08:32 -05:00
Karl Hammond 8579b117af
Implemented remaining fix_external functions and documentation 2022-11-29 23:23:14 -06:00
exapde dcf68bbf59 Update doc to reflect a change in the pair style name 2022-11-29 20:20:42 -05:00
exapde 362739a337 Move examples to lammps/examples/PACKAGES/pod and rename source files 2022-11-29 20:06:04 -05:00
Karl Hammond aecd3841be
Initial implementation of fix_external_get_force 2022-11-29 18:28:52 -06:00
Steve Plimpton 47d46e0257 doc page tweak 2022-11-29 16:58:07 -07:00
Steve Plimpton 051ed8f884 spell checks 2022-11-29 16:39:31 -07:00
Steve Plimpton 1924689867 spell checks 2022-11-29 16:37:43 -07:00
Steve Plimpton 0fc25a9942 reformating RST file 2022-11-29 16:28:40 -07:00
Steve Plimpton 2d3630a31f reformating RST file 2022-11-29 16:22:48 -07:00
Steve Plimpton 479f7e19ee reformating RST file 2022-11-29 16:21:08 -07:00
Steve Plimpton e0c7ea9db6 reformating RST file 2022-11-29 16:19:01 -07:00
Steve Plimpton bb7bfc7ee7 developer doc page for distributed grids 2022-11-29 16:14:05 -07:00
Axel Kohlmeyer 9b7b45bdea
update lib/linalg README 2022-11-29 17:27:07 -05:00
Axel Kohlmeyer 63b2d2eec7
Merge pull request #3530 from akohlmey/reset-command 
Add reset_atoms meta-command and reset_atoms image command
 2022-11-29 17:17:20 -05:00
Karl Hammond c674f0864d
Added lammps_fix_external_get_force to C library utility doc page 2022-11-29 15:56:26 -06:00
hammondkd df5b97d6fe
Merge branch 'lammps:develop' into fortran-fix-external 2022-11-29 15:43:40 -06:00
Karl Hammond 5f9956405a
Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos 2022-11-29 15:37:15 -06:00
Axel Kohlmeyer a3e0cfa8f7
Merge pull request #3541 from stanmoore1/kk_reax_tag 
Fix bug in Kokkos ReaxFF, Tersoff, and Fix Neigh History on GPUs
 2022-11-29 14:56:00 -05:00
Axel Kohlmeyer b53964a5ac
print aligned column headers for NEB output 2022-11-29 14:48:13 -05:00
Ngoc-Cuong Nguyen c43b332b13
Merge pull request #4 from akohlmey/pod-updates 
Some more ML-POD updates
 2022-11-29 14:45:06 -05:00
exapde 5de185e89b Allow name tag for output files 2022-11-29 14:43:55 -05:00
Axel Kohlmeyer 1701b713a0
update code owners file for ML-POD package 2022-11-29 13:58:51 -05:00
Axel Kohlmeyer 6cd8689705
performance improvement replacing pow(x,0.5) with sqrt(x) and similar 2022-11-29 13:47:18 -05:00