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18616 Commits

Author SHA1 Message Date
julient31 d9306a5865 Commit JT 092419 
- added inf norm option
 2019-09-24 13:58:56 -06:00
Christoph Junghans 3f0d1cb270 cmake: LMP_KOKKOS define is always needed 2019-09-24 13:15:48 -06:00
julient31 af1e119a7c Commit JT 092319 
- initial commit
- started correction restart pair_spin_neel.cpp
 2019-09-23 17:30:16 -06:00
julient31 a0f0c23578 Commit3 JT 092319 
- corrected src/min.h merging conflict
 2019-09-23 14:32:39 -06:00
charlie sievers cf13284bf4 change fsflag in fix_langevin_kokkos 2019-09-23 13:31:50 -07:00
charlie sievers 876a57209f resolve fsflag conflict fix_langevin 2019-09-23 13:29:10 -07:00
julient31 a31aa5debc Merge branch 'master' of github.com:alxvov/lammps into OSO 2019-09-23 14:22:26 -06:00
charlie sievers 61f4a4c498 add back fsflag fix_langevin 2019-09-23 13:18:31 -07:00
julient31 34f8104146 Commit3 JT 092319 
- corrected a typo in doc/src/min_modify.txt
 2019-09-23 13:52:48 -06:00
julient31 bc0ff0db61 Commit2 JT 092319 
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
 2019-09-23 13:48:33 -06:00
charlie sievers e51fc5a5bf remove comment to resolve conflict 2019-09-23 11:54:27 -07:00
charlie sievers 9635d228c2 switched fsflag for nvalues to reuse old name 2019-09-23 11:53:03 -07:00
charlie sievers a44f2cc3bb changed flag name in fix_langevin 2019-09-23 11:48:54 -07:00
charlie sievers d0d2797b41 Fixed conflicts 2019-09-23 11:46:16 -07:00
julient31 56e1a05287 Commit JT 092319 
- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
 2019-09-23 11:12:31 -06:00
Axel Kohlmeyer 0abbc59006
multiple changes to integrate into LAMMPS more smoothly 
- indentation at 2 blanks
- use BIGINT_FORMAT consistently
- use MathSpecial::square() instead of pow(x,2)
 2019-09-23 12:11:34 -04:00
Axel Kohlmeyer fddc164d5b
register a couple more false positives to clear doc test 2019-09-23 11:54:46 -04:00
Axel Kohlmeyer 03de73f66f
rename "ballistico" keyword to "eskm" to match dynamical_matrix 2019-09-23 11:54:26 -04:00
Axel Kohlmeyer 2da6083df2
fully integrate third_order command into manual and READMEs 2019-09-23 11:53:37 -04:00
Axel Kohlmeyer 804a49c3ea
Merge branch 'master' into third_order 2019-09-23 11:39:01 -04:00
charlie sievers 74d6e52808 Fixed compilation issues 2019-09-20 15:51:05 -07:00
charlie sievers cf1c31cd3d Added third order, added documentation, took out extraneous lines, added documentation figures. 2019-09-20 14:42:04 -07:00
Axel Kohlmeyer aa2b885783
Merge pull request #1687 from akohlmey/next_patch_release 
Step version string for next patch release
 2019-09-19 17:18:12 -04:00
Christoph Junghans d7a8792916 cmake: allow to build against an external libkokkos 2019-09-19 14:26:07 -06:00
Axel Kohlmeyer d84cbe49a4
Merge pull request #1686 from cusentino/snap-WBe-example 
Added W-Be example to example/snap folder
 2019-09-19 15:38:35 -04:00
Axel Kohlmeyer 6f06b3ecf1
Merge pull request #1645 from jrgissing/bond/react-max_rxn-bug 
Bond/react: max_rxn bugfix + restart reaction counts
 2019-09-19 15:21:40 -04:00
Axel Kohlmeyer 3fd43224b3
update comments in example inputs 2019-09-19 15:17:52 -04:00
Axel Kohlmeyer b7d9337da4
remove a tab 2019-09-19 15:13:53 -04:00
Axel Kohlmeyer 077647b4e2
whitespace cleanup 2019-09-19 14:54:48 -04:00
Axel Kohlmeyer 95f59f5bf1
cosmetic changes 2019-09-19 13:58:30 -04:00
Axel Kohlmeyer 415698d570
update examples/README 2019-09-19 13:53:54 -04:00
Axel Kohlmeyer 12071eec1a
Merge pull request #1683 from wmbrownIntel/user-intel-g2s 
USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and …
 2019-09-19 13:48:05 -04:00
Axel Kohlmeyer 5c74782c84
step version for next patch release 2019-09-19 11:54:24 -04:00
Axel Kohlmeyer b0b340051c
Merge pull request #1684 from akohlmey/cxx-11-test 
Implement test for C++11 and document it
 2019-09-19 11:46:08 -04:00
Axel Kohlmeyer ed6dd1a632
Merge pull request #1666 from tanmoy7989/local_density 
added LD potential and wrote html-style doc
 2019-09-19 11:45:46 -04:00
Axel Kohlmeyer d4dbc32ba2
Merge pull request #1672 from akohlmey/dump-with-unit 
Add ITEM: UNITS line to native text format dumps
 2019-09-19 10:31:13 -04:00
Axel Kohlmeyer eab66f27fd
Merge pull request #1681 from akohlmey/collected-small-fixes 
Collected small changes for next patch release
 2019-09-19 10:27:54 -04:00
Axel Kohlmeyer c26c8aca4f
get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components 2019-09-19 07:34:27 -04:00
tanmoy.7989 b049b59015 revised documentation and added a citation trigger in .cpp file 2019-09-19 00:25:22 -07:00
Axel Kohlmeyer 5dba4b66c8
add warning banner to the LAMMPS output and refer to the C++11 issue on github 2019-09-18 16:56:14 -04:00
Mary Alice Cusentino e847777e43 Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
Axel Kohlmeyer 2ea11b3195
implement test for C++11 and document it 2019-09-18 15:50:26 -04:00
Axel Kohlmeyer df3fad3b49
output number of processors when reporting a mismatch on reading a restart 2019-09-18 14:35:12 -04:00
Axel Kohlmeyer 572235e66a
Merge pull request #1660 from tanmoy7989/reorder_remd_traj 
python tool to reorder replica traj
 2019-09-17 17:29:50 -04:00
Axel Kohlmeyer 28b634f20d
some more whitespace cleanup 2019-09-17 16:10:32 -04:00
Axel Kohlmeyer fd63b08f99
Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj 
# Conflicts:
#	tools/replica/reorder_remd_traj.py
 2019-09-17 16:09:13 -04:00
Axel Kohlmeyer 636a8aaef9
whitespace cleanup, mention pip install --user 2019-09-17 16:06:12 -04:00
charlie sievers aba472df3b removed excess line in langevin docs 2019-09-17 12:25:07 -07:00
charlie sievers eba10b10e8 Merge remote-tracking branch 'origin/master' into lammps_gjf 2019-09-17 12:08:12 -07:00
Axel Kohlmeyer d4d5f241eb
use improper style fourier instead of non-existing style opls 2019-09-17 14:48:58 -04:00