5aeba421bb
Add compute_pressure_cylinder .cpp and .h files
2018-09-20 09:15:43 -04:00
e9ed95c2db
Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
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Avoid more buffer overflows due to using snprintf() on fixed size buffers
2018-09-18 16:57:10 -04:00
0c287a55cd
Merge pull request #1092 from RomainVermorel/master
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New stress/mop and stress/mop/profile computes for USER-MISC
2018-09-17 05:16:42 -04:00
1f5885fc45
Merge pull request #1099 from jrgissing/bond/react-efficient-competing_reactions
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bond/react: efficient competing reactions
2018-09-11 21:18:41 -04:00
b915716b60
fix inconsistency resulting from error in auto-replace macro
2018-09-06 12:27:10 -04:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
5003354fba
Replaced a tab with whitespace.
2018-09-05 11:42:48 -04:00
779f1bd0b1
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
0c92c22755
moved contents of USER-MOP package to USER-MISC as suggested by @sjplimp
2018-09-05 10:56:12 -04:00
ae7b18fb77
only one call to extract needed
2018-09-05 00:11:50 -06:00
efd81a2854
Merge branch 'master' into bond/react-efficient-competing_reactions
2018-09-04 22:34:04 -06:00
a5f7b418de
bond/react: efficient competing reactions
2018-09-04 22:06:49 -06:00
40e7ea83a3
Merge pull request #1084 from rbberger/cmake-and-warning-suppression-bugs
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Fixes various compilation issues
2018-08-29 07:49:52 -06:00
ed61ed5b56
Merge pull request #1082 from jrgissing/bond/react-competing-reactions
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Bond/react: treatment of simultaneous competing reactions
2018-08-29 07:49:25 -06:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
41fff2979e
Merge pull request #1077 from dschwen/warnings_1076
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Fix compile warnings when building with pedantic flags
2018-08-27 17:14:34 -06:00
b05aa62c49
correctly exclude atoms from simultaneous competing reactions
2018-08-25 15:46:48 -06:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
4b2629d8ba
recompile/recompute/reinit -> re-compile/re-compute/re-init
2018-08-22 22:18:16 -04:00
2baa0b3452
nasty little bug
2018-08-22 03:32:17 -06:00
fd0b041e0e
remove debugging comments
2018-08-21 21:10:34 -06:00
95d462e5d3
bond/react: better template validity check
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now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template
2018-08-21 02:28:53 -06:00
f3615e83e8
move pair style eam/cd from USER-MISC to MANYBODY and update docs accordingly
2018-07-31 09:18:37 +02:00
6900f9edf9
Merge branch 'master' into collected-small-changes
2018-06-29 14:59:02 -04:00
75a3968039
multiple small tweaks to compute entropy/atom
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- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
2018-06-29 06:48:11 -04:00
a3a2981cd2
remove unused class member
2018-06-29 01:22:35 -04:00
4f9c0456e6
eliminate variable length arrays from compute entropy/atom
2018-06-29 01:22:26 -04:00
086e83456b
Merge pull request #970 from jrgissing/bond/react-optional-EdgeIDs
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Bond/react: edge IDs optional
2018-06-27 16:52:41 -06:00
5c4bf8ac47
bond/react: optional EdgeIDs take2
2018-06-26 20:40:02 -06:00
8e14143908
Merge pull request #925 from PabloPiaggi/pair_entropy
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Pair entropy fingerprint
2018-06-26 13:16:09 -06:00
ebe622ff7d
make edge atoms optional
2018-06-26 09:35:38 -06:00
f36e1a2cdc
Changed default deltabin from 2 to 3
2018-06-26 13:06:04 +02:00
86519ce213
Rename compute to entropy/atom
2018-06-24 00:25:07 +02:00
f5f73b0172
Merge pull request #958 from ndtrung81/gpu-updates
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Bug fixes and updates to the GPU package
2018-06-22 08:52:20 -06:00
036647c102
correct sign of virial tally in fix smd. issue reported by Dinesh SD on lammps-users
2018-06-19 16:19:37 -04:00
6842a527e0
Fixed bugs and added born/coul/long/cs/gpu and coul/long/cs/gpu, need tests
2018-06-18 00:15:28 -05:00
3750e0a427
resolve newton setting and parallel disparities, improve syntax error catching
2018-06-16 11:13:52 -06:00
265b6c261e
Fixed bugs with lj/expand/coul/long and its gpu version
2018-06-15 23:38:37 -05:00
cb887d48a1
include compute pentropy/atom in src/USER-MISC/README
2018-06-15 16:55:05 -04:00
9ef1bfe814
whitespace cleanup
2018-06-15 16:44:07 -04:00
76b85e4d25
rename source files for compute pentropy/atom to match the command name
2018-06-15 16:43:19 -04:00
661848139c
Merge pull request #926 from ndtrung81/gpu-updates
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some updates to the GPU package
2018-06-13 12:57:01 -06:00
3c781afa6c
Switched to standard C++ header files for pair lj/expand/coul/long in USER-MISC
2018-06-09 09:41:03 -05:00
6de4569483
Removed unused variables - corrected documentation
2018-05-22 17:29:51 +02:00
fbc435a0cb
Formatted according to Lammps guidelines
2018-05-22 16:40:25 +02:00
108c31e24a
Moved to USER-MISC
2018-05-22 14:56:26 +02:00
838a1938bb
Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch
2018-05-20 17:03:12 -05:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
8303d1a375
allow smooth restarts
2018-05-13 22:49:54 -06:00
