c26068a57a
use LAMMPS style indentation for class definitions
2019-03-15 14:24:45 -04:00
8845a1a0ae
whitespace cleanup (remove ctrl-m, trailing whitespace)
2019-03-15 14:20:10 -04:00
3f0f2383b4
fix spelling and record false positives
2019-03-15 14:18:04 -04:00
3abfce01ca
remove diverged fix wall/gran/omp
2019-03-15 14:06:03 -04:00
2558509b70
Merge pull request #1366 from jrgissing/bond/react-delete_internal_groups
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Bond/react: unfixing deletes internal groups
2019-03-14 19:29:39 -04:00
a3c936d283
bug fixes for new local hyperdynamics reduced comm
2019-03-14 15:13:02 -06:00
5608f87c15
bond/react:unfix_deletes_internal_groups
2019-03-13 21:55:17 -06:00
5556567e91
Merge pull request #46 from lammps/master
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rebase
2019-03-13 21:41:08 -06:00
aca8ce1f53
Merge branch 'master' into hyper
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sync with GH master
2019-03-13 12:19:06 -06:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
17c81295c2
use ev_init for fixes
2019-03-13 17:50:10 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
7fe1cceb76
fix some leftover bigint conversions, groupmap construction
2019-03-13 14:05:46 +01:00
e8efa01006
dynamical_matrix progress indicator
2019-03-13 14:05:46 +01:00
bb8398b22b
streamline writeMatrix function
2019-03-13 14:05:46 +01:00
d30e69e871
fix writing binary dynmat file
2019-03-13 14:05:46 +01:00
adcd46da55
require an atom map for dynamical_matrix
2019-03-13 14:05:46 +01:00
3b234c167f
USER-MEAMC: fix incomplete clearing of ev variables
2019-03-13 13:53:10 +01:00
2cc35ee777
A few additional enhancements to pair granular and fix wall granular option:
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- NULL option for tangential stiffness, to set it based on shear modulus
- calculation of effective shear moduli from elastic moduli and Poisson's ratio
- updates to doc page example syntax
2019-03-13 00:42:08 -06:00
3a4bb6f980
All errors and warning are now printed through LAMMPS
2019-03-12 20:19:56 +01:00
e0c935b52d
Additional changes to pair_granular:
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-added mindlin and mindlin/rescale tangential model options
-torque from tangential force is now applied at the same point on both contacting particles
-updated doc page to reflect changes above
2019-03-11 14:28:44 -06:00
c3acb3e4ef
Merge pull request #1361 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2019-03-08 12:11:59 -05:00
4e2ebf7feb
Merge pull request #1352 from mkanski/reax_var_atoms
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A partial fix for ReaxFF failure when the number of atoms increases during a simulation
2019-03-07 15:44:15 -05:00
2077df5465
Merge pull request #1363 from stanmoore1/kk_deprecated
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Remove deprecated code in KOKKOS package
2019-03-07 15:42:58 -05:00
e62746ef27
protect group command against options that require unavailble properties resulting in segfaults
2019-03-07 15:38:23 -05:00
a5c93e75a5
ignore src/lmpgitversion.h
2019-03-07 15:12:22 -05:00
3bc815efe8
fix a memory leak in fix bocs
2019-03-07 15:11:33 -05:00
9cb2a56194
Remove deprecated Kokkos code
2019-03-07 10:47:40 -07:00
0edc588458
Replace deprecated Kokkos capacity() with span()
2019-03-07 10:23:17 -07:00
f0e48931e4
Remove deprecated KOKKO_HAVE macros
2019-03-07 10:17:32 -07:00
9408dd6e92
use simpler way whether we are inside a git checkout in conventional build
2019-03-06 18:41:43 -05:00
4e632d1b79
implement another suggestion from @junghans
2019-03-06 17:32:08 -05:00
2918dae87e
correct variable name and path to find the local .git folder
2019-03-06 17:12:41 -05:00
fe56cf04bc
simplify the detection of whether the source folder is checked out from a local git repo
2019-03-06 17:04:14 -05:00
436e02aa6e
small corrections/clarifications to the pull request template
2019-03-06 16:59:17 -05:00
4ee98d18da
Fixed missing reference in pair_granular doc page
2019-03-06 14:15:19 -07:00
9a6dc2ff11
Removed several files that should not have been included
2019-03-06 13:54:32 -07:00
c0ce8591e7
Merge pull request #1358 from ellio167/kim-link-update
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Update openkim.org urls in various places
2019-03-06 12:22:12 -05:00
b628e3b1b6
Update openkim.org urls in various places
2019-03-06 10:26:03 -06:00
4a17cb3467
Merge pull request #1357 from akohlmey/embed-git-revision
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Embed git branch and revision info into LAMMPS class
2019-03-05 23:31:16 -05:00
c5a3b034ce
implement various suggestions to improve the use of git information gathered
2019-03-05 17:29:34 -05:00
bfa950a7e9
Added initialization for grown arrays
2019-03-05 22:40:10 +01:00
390fc873bc
Merge pull request #1355 from julient31/bfo_spin
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bugfix update for SPIN package
2019-03-05 14:27:28 -05:00
6b8a768f6c
Merge pull request #1356 from akohlmey/address-user-smtbq-vla-issue
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Address Variable-Length-Array issues, memory leaks, uninitialized data access issues in USER-SMTBQ
2019-03-05 14:26:30 -05:00
146e2f283a
Better error handling in reaxc_forces
2019-03-05 19:11:33 +01:00
1c7d191988
also print git version (if available) in multi-partition runs and in help message
2019-03-05 09:03:12 -05:00
