4804acbb9b
angle constraint bugfix
2019-10-09 21:17:39 -06:00
23040a98f8
adds an angle constraint option for reacting molecules
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also, previously, reaction templates had to contain more than two atoms
2019-09-28 23:10:34 -06:00
6f06b3ecf1
Merge pull request #1645 from jrgissing/bond/react-max_rxn-bug
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Bond/react: max_rxn bugfix + restart reaction counts
2019-09-19 15:21:40 -04:00
ed6dd1a632
Merge pull request #1666 from tanmoy7989/local_density
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added LD potential and wrote html-style doc
2019-09-19 11:45:46 -04:00
b049b59015
revised documentation and added a citation trigger in .cpp file
2019-09-19 00:25:22 -07:00
27f9ae1017
evil tab removal
2019-09-17 08:37:32 -04:00
8c113f5fdb
added LD potential and wrote html-style doc
2019-09-09 01:51:04 -07:00
2e0fcac744
bond/react: define MAXLINE take 2
2019-09-08 21:11:24 -06:00
0235b1a286
bond/react: move MAXLINE to header
2019-09-06 00:18:24 -06:00
50af20d194
bond/react: remember reaction counts
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allow restart files to restore cumutative reaction counts
2019-09-01 23:31:31 -06:00
86c21264b9
correct string assignment, take 2
2019-09-01 23:09:01 -06:00
c981dd7cf4
another one-liner: incorrect string assigment
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does not affect any current features
2019-08-31 22:51:06 -06:00
ed02c25cfc
bond/react: bug in 'max_rxn' option
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fix one-line bug in 'max_rxn' option of bond/react
2019-08-22 22:36:48 -06:00
cfa9179b28
Merge pull request #1503 from etomica/master
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Implement HMA compute in LAMMPS
2019-08-21 00:12:16 -04:00
14b93f91e2
Compute HMA style name should be lowercase (and match the docs)
2019-08-20 19:25:19 -04:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
fa6cf0fa8f
reduce compiler warnings
2019-08-09 16:00:02 -04:00
42239bf480
update USER-MISC README
2019-08-09 15:51:49 -04:00
d90d2316d1
small tweak on include file list
2019-08-09 11:11:48 -04:00
b084ad519d
Merge branch 'master' into feature-pair-cossq
2019-08-07 19:19:16 +02:00
131c5aadd2
Error/warning tweaks
2019-08-07 19:16:54 +02:00
8df7f51470
Merge branch 'master' into timeout-for-replica
2019-08-01 16:56:49 -04:00
2fe4a6490c
restore include file cleanup changes
2019-08-01 11:20:06 -04:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
207976f4e9
avoid abort when timeout appears in temper commands
2019-08-01 06:11:05 -04:00
58404946db
add timer timeout support to temper commands
2019-07-31 23:26:13 -04:00
4011f6650d
first step of adding timeout support to temper commands
2019-07-31 05:05:17 -04:00
0fa9cd5004
use utils::strmatch to simplify checks for compatible thermostat/barostat fixes
2019-07-31 05:03:59 -04:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
4289dbb78d
clean up includes and whitespace
2019-07-29 22:28:29 -04:00
d2c4989dbf
Merge pull request #1583 from evoyiatzis/gyration_shape
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computing the eigenvalues of gyration tensor & shape parameters
2019-07-29 22:16:13 -04:00
2e6850835f
Merge pull request #1542 from akohlmey/improve-include-consistency
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Improve Consistency of Include Statements (mostly complete)
2019-07-29 20:12:41 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
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Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
0820ebc143
cleanup of compute gyration/shape code.
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- use MathSpecial::square(x) instead of pow(x,2) for improved precision
and handling of small and negative numbers
- remove unused include statements
- no need to refetch the compute in every step. during init() is sufficient
2019-07-29 16:16:24 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
5ca93e3651
move global settings in restart files for table styles to restart settings functions
2019-07-25 07:54:21 -04:00
114a754a72
Delete compute_gyration.cpp
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It is not part of the new compute style
2019-07-25 11:48:04 +02:00
6710cc4052
cpp file for the compute command
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The right file with the cpp code
2019-07-25 11:44:43 +02:00
6e9252c847
Add files via upload
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The actual source code for the new compute
2019-07-25 11:10:36 +02:00
1cebc5516e
Update README
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Adding my e-mail to README
2019-07-25 11:05:35 +02:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
956d21ec0e
update include lists in packages USER-MISC, USER-MOFF, USER-PTM, and USER-SMD
2019-07-10 15:51:57 -04:00
c5044d6484
continuing include file handling cleanup
2019-07-10 08:49:16 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
60a808d25b
bond/react: error->all vs. error->one
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also, correct several incorrect instances of error printing, which could cause code to hang without explanation
2019-07-07 21:17:23 -06:00
ef1b62a422
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
7547e1dae6
make certain that the vector storage and the size_vector variable are consistent in computes
2019-07-01 17:25:02 -04:00
3cd1095dd8
Add line for compute hma
2019-07-01 16:12:51 -04:00
e9e7d995b2
move to user-misc
2019-07-01 11:37:13 +01:00
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
