7441b062e9
Merge pull request #792 from pastewka/18_dump_nc1
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Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
2018-02-02 14:45:52 -07:00
5383035828
Merge pull request #787 from akohlmey/user-atc-dep
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Make the USER-ATC package depend on MANYBODY
2018-02-02 14:44:36 -07:00
dc4dd1591f
Merge pull request #785 from jrgissing/imp_dihed_print
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modifications to correctly print modified dihedrals, impropers
2018-02-02 14:44:15 -07:00
160edc9532
Merge pull request #782 from hheenen/user-mofff-contribution
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User mofff contribution
2018-02-02 14:41:28 -07:00
553b3ff69a
Merge pull request #778 from athomps/fix_gcmc_segfault_fix
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Fixed recent segfault in fix gcmc and added mcmoves keyword
2018-02-02 14:40:14 -07:00
2913d3da60
Merge pull request #777 from lammps/fix_prop_atom
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Fix bug in FixPropertyAtom
2018-02-02 14:39:42 -07:00
4af14becb5
Merge pull request #710 from rpleite/add-pair-ufm
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Add the UFM pair potential - (GPU/OPT/OMP)
2018-02-02 14:38:28 -07:00
bfcb71a8be
add package file to .gitignore
2018-02-02 09:27:09 +01:00
c3d1cee5f9
try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code
2018-02-02 09:23:02 +01:00
090ce7cecb
remove tab char
2018-02-01 18:19:37 +01:00
3bc1c6b59e
Address bug in multifile restart writing with step number included
2018-02-01 14:25:55 +01:00
38715d7f85
do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers
2018-01-31 06:08:04 -05:00
54a3096278
do not allow single bond/angle/dihedral definitions with illegal atom ID combinations
2018-01-31 05:59:19 -05:00
17d98d0915
make checking for tersoff parameters consistent across all implementations
2018-01-30 04:53:57 -05:00
4e4fd5f07c
BUG: Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
2018-01-28 14:23:05 +01:00
448c9c8d8a
add a dependency on PairEAM/MANYBODY for installing USER-ATC
2018-01-23 16:27:06 +01:00
13c08225ed
per-atom property dynamic group
2018-01-23 00:16:51 -07:00
d2da49cdf9
modifications to correctly print modified dihedrals, impropers
2018-01-22 23:56:11 -07:00
5212e95787
added src/USER-MOFFF/README
2018-01-21 13:34:02 +01:00
f7e2bf239f
Added MOF-FF src, doc and example files
2018-01-21 11:40:48 +01:00
a802b750a6
USER-INTEL: Adding missing backslash for two Makefiles using Intel compiler.
2018-01-17 21:59:37 -08:00
9bb7f1ddf6
Fixed recent segfault in fix gcmc and added mcmoves keyword
2018-01-17 13:45:15 -07:00
5e9d257ec2
patch 17Jan18
2018-01-17 13:00:48 -07:00
415a55bc3e
Fix bug in fix_property_atom
2018-01-17 10:41:56 -07:00
88a2f9fcc6
Merge pull request #775 from wmbrownIntel/user-intel-2018u1
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USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2…
2018-01-17 07:34:08 -07:00
0c8af0704e
Tweak to npair_halffull_newtoff.cpp
2018-01-16 16:43:25 -07:00
f1901237be
small changes to recent PR to standardize with other npair styles
2018-01-16 15:49:16 -07:00
0cd864134d
Merge pull request #765 from stanmoore1/halffull_ghost
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Add ghost option to npair_halffull
2018-01-16 15:39:07 -07:00
bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF
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Modification of ReaxFF
2018-01-16 13:04:20 -07:00
5d254855eb
Merge pull request #772 from akohlmey/improved-variable-error-reporting
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More improved variable error reporting
2018-01-16 13:00:42 -07:00
b95cf658c7
remove faulty line of code, left in by accident
2018-01-16 14:10:46 -05:00
2ad823ffd4
correct check for identical requests
2018-01-16 14:08:18 -05:00
4c0cd5f1ad
add short bond cutoff warning also to USER-OMP
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This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
2018-01-16 13:50:49 -05:00
8d37c89cb6
different bug fix for create_bonds, delete_atoms neigh list issue
2018-01-16 11:32:37 -07:00
3b1ec14a68
add a warning if the bonded cutoff is large
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This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in 2690075405
2018-01-16 12:01:47 -05:00
01cfb710ff
propagate printing variable name with error deeper into the code
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this now covers a large set of cases where the variable name can be printed.
it also is complete for the current code, since no more default arguments are required
2018-01-16 11:31:20 -05:00
3de39c70c1
print variable name with errors only for known variables.
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this makes errors for "anonymous" evaluations (if statement, immediate variables) less confusing.
2018-01-16 11:29:48 -05:00
97dd812647
Merge pull request #769 from rbberger/cmake_compilation_fixes
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CMake compilation fixes
2018-01-16 09:04:04 -07:00
6e37272c9d
Merge pull request #764 from akohlmey/improved-variable-error-reporting
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Improved error messages when defining or evaluating variables
2018-01-16 09:02:20 -07:00
6bd6e62767
Merge pull request #763 from stanmoore1/kk_neighlist
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Enhance Kokkos Neighbor lists
2018-01-16 09:01:15 -07:00
57dd6c78c1
Merge pull request #761 from stanmoore1/kk_snap
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Kokkos version of Pair SNAP and ZBL
2018-01-16 09:00:52 -07:00
07ddb5e62c
USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2018u1 compilers.
2018-01-15 23:54:48 -08:00
72b479d42e
Add missing return value in pair_snap_kokkos
2018-01-15 11:01:07 -07:00
a5998179bf
Fix issues with Kokkos skip lists
2018-01-15 08:23:39 -07:00
f37f4f0041
support more cases where the variable name is reported on errors
2018-01-14 17:56:03 -05:00
9e35e76b8c
Fix issues in Kokkos npair_halffull and npair_skip
2018-01-13 21:32:59 -07:00
7a78875911
Fix issues in Kokkos pair snap and zbl
2018-01-13 21:31:11 -07:00
72eb2dab52
Add missing math.h header
2018-01-13 20:41:05 +01:00
f6075c9d2c
One last tweak to npair_halffull_newtoff.cpp
2018-01-12 16:12:57 -07:00
24f1889b02
Only include ghosts for newton off, since this style exists as a standalone build, but the newton on method doesn't
2018-01-12 16:10:42 -07:00
