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1956d93af9
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doc tweak on added lib functions
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2018-03-27 09:58:53 -06:00 |
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48509622fe
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fix bug reported in issue #851
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2018-03-26 11:51:00 -04:00 |
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6d0b53ff16
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Merge pull request #7 from lammps/master
rebase
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2018-03-24 09:54:32 -06:00 |
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f38169f19c
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do not capitalize library.cpp, even if it is at the beginning of a sentence
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2018-03-23 16:08:40 -04:00 |
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24e48760da
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Merge pull request #845 from akohlmey/dummy-pair-restart-warning
More consistent and transparent handling for force styles with restarts
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2018-03-23 13:47:43 -06:00 |
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b5ee713779
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Merge pull request #849 from stanmoore1/kk_deprecated
Remove deprecated Kokkos code
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2018-03-23 13:42:39 -06:00 |
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e73663d1de
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Merge pull request #847 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2018-03-23 13:41:22 -06:00 |
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5770a59ead
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Merge pull request #846 from akohlmey/pdf-manual-reorg
Refactor PDF Manual Structure
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2018-03-23 13:40:35 -06:00 |
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db5a6b272b
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Merge pull request #842 from martok/meamc-bugfix
MEAM/C Improvements/fixes
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2018-03-23 13:40:14 -06:00 |
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318877ada3
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Merge pull request #839 from oywg11/master
New registry dependent interlayer potential in LAMMPS
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2018-03-23 13:38:48 -06:00 |
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d14c16a47c
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a few new lib interface methods
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2018-03-23 13:34:22 -06:00 |
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5a341bee09
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minor cleanup in docs and updated log files for kolmogorov/crespi/full
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2018-03-23 06:42:04 -04:00 |
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78e09e1854
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refine the code and documentation
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2018-03-23 13:26:40 +03:00 |
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c398eb6b57
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update kolmogorov-crespi examples
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2018-03-22 19:42:07 -04:00 |
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8de7c449fc
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refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
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2018-03-22 19:31:41 -04:00 |
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04c968362f
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fix up and integrate documentation for contributed pair styles
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2018-03-22 18:20:19 -04:00 |
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a6d10ba91d
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Remove deprecated Kokkos code
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2018-03-22 11:19:17 -06:00 |
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b2194d617b
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update logs for eff and reax
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2018-03-21 21:26:46 -04:00 |
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8bbefb6187
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more meaningful output for electron units. fix bug in time unit to fs conversion
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2018-03-21 20:12:14 -04:00 |
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07a8e31623
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update BOP input and log files
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2018-03-21 19:45:52 -04:00 |
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9f785a4f0b
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detect and error out on unsupported/old bop potential files
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2018-03-21 19:40:25 -04:00 |
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a19f550c1e
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update the bop potential file and input
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2018-03-21 19:40:03 -04:00 |
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a585871251
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update logfiles
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2018-03-21 19:04:06 -04:00 |
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ad87b632ef
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update spc/e data and reax/c input
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2018-03-21 19:03:02 -04:00 |
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57dbad59c0
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update missing data files and adjust input files for potentials comparison
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2018-03-21 16:03:21 -04:00 |
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96061b854b
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Merge branch 'compute_chunk_atom_pbc' of https://github.com/poppik/lammps into collected-small-changes
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2018-03-21 15:34:05 -04:00 |
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c58bc6fcba
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Fixed pbc wrapping in case of spherical bins
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2018-03-21 21:20:15 +03:00 |
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e66c71e1ca
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fix linker error bug with fftw3 and -DFFT_SINGLE
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2018-03-21 12:13:09 -04:00 |
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1a402d4002
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refactor headline levels to result in a more structured PDF manual
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2018-03-20 15:42:13 -04:00 |
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69ca8e5503
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print a message about the restored atom style
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2018-03-19 18:57:28 -04:00 |
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5cdc6097f4
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abort with an error when a pair style incorrectly advertises a restart ability
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2018-03-19 18:25:18 -04:00 |
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28a922b18b
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print error message when a pair style was not re-specified after reading a restart
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2018-03-19 18:05:47 -04:00 |
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16054cc327
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print names of restored force field styles to screen and logfile
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2018-03-19 18:04:08 -04:00 |
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3c94f7d5d1
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add pointer Force class to temporarily hold the name of the restarted pair style
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2018-03-19 18:03:13 -04:00 |
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c2c49395bd
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write the name of a pair style to the restart even if it does not store data
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2018-03-19 18:00:48 -04:00 |
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f6c76e04b8
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patch 16Mar18
patch_16Mar2018
stable_16Mar2018
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2018-03-19 08:26:58 -06:00 |
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545e40f107
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MEAM/C: Remove unused function
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2018-03-19 13:33:58 +01:00 |
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8e5d3802ad
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avoid possible memory leak
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2018-03-16 19:11:30 -04:00 |
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3befd4b603
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Merge pull request #843 from akohlmey/whitespace-cleanup
Whitespace cleanup for stable release
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2018-03-16 14:44:30 -06:00 |
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e9ac8ba01e
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cleanup embedded or trailing tabs
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2018-03-16 13:21:54 -04:00 |
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a25e36abea
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Avoid more div by zero in meam/c
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2018-03-16 17:45:57 +01:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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ac97c2156f
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Improve style, replace pow(x) with faster square() and cube()
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2018-03-16 16:38:23 +01:00 |
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fc3de22c17
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Merge pull request #841 from stanmoore1/compiler_warnings
Fix compiler warnings
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2018-03-16 09:26:59 -06:00 |
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ab914a9220
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Merge pull request #840 from akohlmey/collected-small-fixes
Collected small fixes for stable release
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2018-03-16 09:25:59 -06:00 |
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7c300eebd5
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Merge pull request #837 from akohlmey/reaxff-bugfix-from-scm
reaxff corrected bond order bugfix
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2018-03-16 09:25:38 -06:00 |
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94a923191a
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more whitespace cleanup
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2018-03-15 22:02:02 -04:00 |
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7d2ada9d80
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whitespace cleanup
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2018-03-15 21:57:45 -04:00 |
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15a9600569
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Fix compiler warnings
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2018-03-14 13:27:03 -06:00 |
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