d62534665f
correct potential out-of-bounds memory access
2018-03-14 12:11:58 -04:00
6415befb5b
Add more examples
2018-03-14 16:30:54 +02:00
d00908ea3e
whitespace cleanup
2018-03-13 23:02:55 -04:00
6965307250
print warning when "compress yes" is ignored with delete_atoms
2018-03-13 22:58:39 -04:00
bbb2a6d641
Finally updated the github tutorial
2018-03-13 17:43:25 +02:00
375cf6124f
Finally updated the github tutorial
2018-03-13 17:27:23 +02:00
d9c6278844
Merge pull request #838 from zozo123/replaced-strcmpi-with-strncmpi-to-limit-number-of-chars-compared
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Tools/Matlab: Allow to read LAMMPS output fields
2018-03-12 16:39:35 -06:00
821b18641d
kokkos version of reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users
2018-03-12 16:58:03 -04:00
ce4ffe5933
Merge pull request #833 from stanmoore1/kk_update_2.6
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Update Kokkos library to v2.6.00
2018-03-12 13:51:33 -06:00
9c3296aad2
Tools/Matlab: Allow to read LAMPPS output field
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Some output fields have attributes attached on the same
line. e.g. "ITEM: BOX BOUNDS pp pp pp". This patch replaced all
the strcmpi to strncmpi in order to limit the number of character
compared with LAMPPS outputs.
Signed-off-by: Yossi Eliaz <eliaz123@gmail.com >
2018-03-12 13:45:13 -05:00
b2c8c40204
reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users
2018-03-12 12:15:37 -04:00
25c46593ee
protect OpenMP header include with ifdefs
2018-03-12 11:56:54 -04:00
70c5f3bff8
Merge pull request #6 from lammps/master
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rebase
2018-03-11 17:01:20 -06:00
35abbab966
Merge pull request #835 from junghans/fix_python
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lammps.py: inconsistent use of tabs and spaces in indentation
2018-03-09 08:42:15 -07:00
d358e886c5
Merge pull request #834 from akohlmey/new-reax-logs
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provide new reference outputs for various reaxff examples
2018-03-09 08:41:44 -07:00
62d446668c
lammps.py: inconsistent use of tabs and spaces in indentation
2018-03-08 16:23:44 -07:00
fcfbdb13ab
provide new reference outputs for various reaxff examples
2018-03-08 18:10:28 -05:00
39786b1740
Update Kokkos library to r2.6.00
2018-03-08 10:57:08 -07:00
0c4c002f34
patch 8Mar18
2018-03-08 08:19:46 -07:00
bad1cdde78
Merge pull request #831 from lammps/mpi4py-version
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allow for mpi4py version 2 or 3 in Python wrapper
2018-03-07 14:01:22 -07:00
626ca25d05
Merge pull request #830 from akohlmey/more-fixes-for-stable
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More small fixes for stable release
2018-03-07 14:00:32 -07:00
a1bb877d55
correct commented out MPI examples
2018-03-07 11:17:03 -05:00
63c0a35fab
remove code that has no effect
2018-03-07 11:12:08 -05:00
812572ea97
update dependencies for colvars library
2018-03-07 10:57:56 -05:00
f91c36878c
remove dead code
2018-03-07 10:57:07 -05:00
fd1edaf04f
allow for mpi4py version 2 or 3 in Python wrapper
2018-03-07 08:52:46 -07:00
47e2ca6eb2
apply bugfix to reaxff taper function as described in issue #828
2018-03-07 09:52:14 -05:00
8d6fbd9829
Merge pull request #829 from lammps/restartinfo
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add restartinfo=0 to manbody file it was missing from
2018-03-06 15:17:05 -07:00
070e85b44b
add restartinfo=0 to manbody file it was missing from
2018-03-06 12:45:40 -07:00
3e535633e6
Merge pull request #827 from akohlmey/fixes-for-stable
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Fixes for stable release
2018-03-06 12:33:33 -07:00
64779eb576
documentation update for MEAM to clarify the I,J,K indices in the MEAM parameter file
2018-03-06 13:21:34 -05:00
1ca928b331
dead code removal
2018-03-05 20:33:19 -05:00
a1bdea1dd8
avoid division by zero for pair styles meam and meam/c
2018-03-05 14:03:10 -05:00
49aad1d157
rename noextra flag to nofix
2018-03-04 09:56:22 -05:00
04bd268745
rename noextra flag to nofix
2018-03-04 09:55:44 -05:00
959883ad03
rename noextra option to nofix
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since this corresponds to the `fix` option of `read_data`, calling this flag `nofix` seems more consistent and descriptive.
2018-03-04 09:49:50 -05:00
52446eed6d
make fix bond/react example inputs more similar to other input examples in LAMMPS
2018-03-03 19:34:31 -05:00
e8eeb52636
fix memory leaks detected by valgrind
2018-03-03 19:31:53 -05:00
a323147819
noextra option for write_data
2018-03-03 14:28:35 -07:00
89de70ff32
Merge pull request #4 from lammps/master
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rebase
2018-03-03 14:17:56 -07:00
45555b017d
Merge pull request #728 from danicholson/cluster-fragment-aggregate-fixes
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Cluster/fragment/aggregate bugfixes
2018-03-02 15:52:26 -07:00
54f58faab5
Merge pull request #822 from andeplane/gcmc_mpi_error
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Added error if gcmc is used with molecules on more than one processor
2018-03-02 14:41:03 -07:00
22b6764304
Merge pull request #819 from stanmoore1/package_installed
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Add make package-installed command
2018-03-02 14:40:36 -07:00
39a09d3a54
Merge pull request #814 from stanmoore1/kk_snap_workaround
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Workaround issue in pair_snap_kokkos
2018-03-02 14:40:20 -07:00
812a45451a
Merge pull request #816 from giacomofiorin/colvars-update-2018-02-23
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Collected fixes and updates to Colvars library
2018-03-02 13:15:56 -07:00
0666607ceb
Merge pull request #815 from akohlmey/collected-small-fixes
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Collected small cleanups, fixes, and enhancements
2018-03-02 13:15:35 -07:00
d18ba3b188
Added error if gcmc is used with molecules on more than one processor
2018-03-02 11:23:34 -08:00
b1d3b56a17
apply bugfix reported in issue #820
2018-03-02 04:33:13 -05:00
21364f38b0
gatherv fix, take 2
2018-03-01 23:11:46 -07:00
8d0fdb17a6
Add make package-installed command
2018-03-01 10:39:06 -07:00
