a9481733a0
Finished debugging, testing, documenting
2022-01-28 18:34:30 -07:00
41c1c64be9
Merged with deveop branch
2022-01-28 20:27:38 +00:00
d6a6f64576
Merge pull request #3090 from rbberger/modernize_use_override
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Modernize to C++11: use override
2022-01-28 14:10:45 -05:00
415476983d
Merge branch 'develop' into cg-dna
2022-01-26 19:31:48 +00:00
ef2969dfbf
use override keyword in plugin sources
2022-01-22 10:30:58 -05:00
3e3cd4c94d
Added correct units for pressure, still getting wrong answer
2022-01-21 19:46:54 -07:00
3286fcb13a
Added correct units for pressure, still getting wrong answer
2022-01-21 19:29:23 -07:00
c16caea13b
Fixed bounds error
2022-01-21 19:17:12 -07:00
384b715d8c
First pass at fix numdiff/stress
2022-01-21 18:53:06 -07:00
e22f62f6db
add some metadata for fix gle matrix files
2022-01-18 19:55:30 -05:00
ef13455d6b
add some metadata tags
2022-01-18 16:48:07 -05:00
19abc5d329
Merge branch 'develop' into BPM
2022-01-12 10:52:11 -07:00
1f81e2afad
Added duplication of stdout into logfile
2022-01-07 13:45:54 +00:00
82b7b2f3ea
Simplified access of force errors
2022-01-04 14:02:29 -07:00
499bae77bd
Tweak
2021-12-30 12:02:53 -07:00
0e82877302
Tweak
2021-12-30 11:51:16 -07:00
ad307fb784
Added script for RMSE on numerical forces
2021-12-30 11:43:32 -07:00
4a7f726395
Minor tweak
2021-12-23 17:40:59 -07:00
57aedc500e
Added a numerical force test, not automated
2021-12-23 17:40:29 -07:00
6de9c09730
Tweaked econs.py
2021-12-23 16:35:30 -07:00
19d469222a
Added test for energy conservation
2021-12-23 16:28:25 -07:00
addb8948f9
Able to run dynamics smoothly, does not conserve energy, but maybe that is a feature
2021-12-23 15:01:41 -07:00
6c85c7f7da
tweak input test script
2021-12-20 11:50:11 -07:00
7bfc2f2b8f
angle amoeba with cross-term
2021-12-16 08:38:23 -07:00
c479d78854
add stretch-bend cross term
2021-12-15 16:34:28 -07:00
3748ddb1ae
Merge branch 'lammps:develop' into cg-dna
2021-12-15 09:02:57 +00:00
33aea05080
adjust example for changes in when reset_timestep may be used
2021-12-12 10:01:52 -05:00
c69edde55c
Eliminated several undefined variables
2021-12-10 18:30:44 -07:00
abd3df0c5a
Merge pull request #3040 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2021-12-10 15:51:13 -05:00
439853c4a8
Moving store/local to an internal fix
2021-12-10 10:33:52 -07:00
6140503158
update local/density examples to follow conventions more closely
2021-12-10 08:50:58 -05:00
3fc0ea3e80
correct names of the pack/unpack routines for forward communication
2021-12-09 18:30:54 -05:00
a975d0506a
update examples for pair style local/density
2021-12-09 18:21:32 -05:00
455cb09cf4
Adding compatability with MC fixes, set_array to property/atom, faster update/special/bonds, single methods, and misc small changes
2021-12-08 16:47:42 -07:00
3d3b153b35
add proper symlink
2021-12-06 13:45:04 -05:00
e36029293a
update documentation and examples
2021-12-04 17:38:29 +02:00
40258f8b9a
Adding Steve's edits in documenation + associated changes in files
2021-12-03 16:12:31 -07:00
1dd4a67771
add keyword for userdefined maxdelcs
2021-12-03 17:32:08 +02:00
7651be3e02
add force style test
2021-12-02 12:20:33 -05:00
ecd51ba4fe
remove obsolete/redundant files
2021-12-02 12:20:10 -05:00
30d3b2c209
merge rst files and add omp style
2021-12-02 15:46:00 +02:00
ca8dddf002
upgrade of lb/fluid fix
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This includes documentation files in the rst format in the doc/src directory, examples in the examples/PACKAGES/latboltz directory and source files in the src/LATBOLTZ directory.
2021-12-01 14:31:57 -05:00
3bc36070a9
fix the invoking issue
2021-12-01 04:56:46 +02:00
8556b71949
derived class of sw
2021-11-30 10:14:20 +02:00
597054edf3
A modification to SW potential
2021-11-29 16:08:32 +02:00
c918b6fbcc
removed example dump file
2021-11-18 14:36:38 +01:00
4646671e70
added examples
2021-11-18 14:32:39 +01:00
a759987515
added examples
2021-11-18 14:31:21 +01:00
a5df494176
added examples
2021-11-18 14:30:26 +01:00
d178a5ffa3
Extended test script
2021-11-17 13:12:44 +00:00
