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
3440b1a2a7
Merge pull request #909 from lammps/tablecut
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new dihedral table/cut command
2018-05-11 15:41:52 -06:00
308dac6821
fix force->bounds() bug and remove dead code
2018-05-11 15:54:51 -04:00
9674512997
new dihedral table/cut command
2018-05-11 07:36:40 -06:00
f864584bce
correct small bugs found by coverity scan static code analysis
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- in fix rigid, rigid/small, and poems, a string argument was
incorrectly assigned to a %d format
- plug two small memory leaks in fix bond/react
2018-05-11 00:43:09 -04:00
863a85353a
type reassignment bugfix for edge atoms
2018-05-09 23:55:04 -06:00
a7a83b118d
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
ca96a7ab05
Merge pull request #891 from akohlmey/collected-small-changes
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Collected small changes, fixes and updates
2018-05-07 10:43:19 -06:00
8ec033e823
Merge pull request #889 from akohlmey/cplusplus-compliance
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Collected changes to restore C++ standard compliance
2018-05-07 10:42:22 -06:00
d51745fd27
whitespace cleanup
2018-05-07 07:23:29 -04:00
c3588f08b7
provide keyword/value option to compute ackland/atom for selecting legacy or current variant of implementation
2018-05-07 07:23:29 -04:00
941d289a69
cosmetic changes to avoid compiler warnings
2018-05-06 10:54:34 -04:00
e1f9ee1347
fix1
2018-05-06 01:04:23 -06:00
916ed71760
fix bond/react final touches
2018-05-06 00:34:03 -06:00
b7210e931c
more cosmetic changes to silence pedantic warnings
2018-05-04 22:34:20 -04:00
7edeccae80
replace variable length arrays in fix filer/corotate by Memory::create() / Memory::destroy()
2018-05-04 21:14:08 -04:00
345c212828
replace variable length arrays in compute basal/atom with new/delete
2018-05-04 18:55:22 -04:00
0a835c499a
fix newly introduced bug
2018-05-04 18:32:41 -04:00
6dcee30b1a
replace variable length arrays in fix gle with new/delete
2018-05-04 18:21:22 -04:00
b11757adb3
replace variable length array in fix ipi with new/delete
2018-05-04 16:47:29 -04:00
eeee2d3026
Merge pull request #803 from jrgissing/fix_bond_react
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Fix bond react
2018-05-03 14:16:46 -06:00
c8a0689d78
correct typo in converting c-library header includes to c++ styles
2018-05-03 15:44:17 -04:00
28786ef99b
tweak to header file names
2018-05-03 11:49:27 -06:00
749f1ff407
Merge pull request #875 from akohlmey/collected-small-fixes
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Collected small changes and bug fixes for the next patch release
2018-05-03 11:28:00 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
