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
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
fe1afee84e
Merge remote-tracking branch 'upstream/master'
2019-06-19 16:12:36 -04:00
395a9d3739
Fold hma compute into USER-MISC
2019-06-19 16:12:15 -04:00
4178c5167b
clarify template error/warning message
2019-06-16 14:47:07 -06:00
40a2f275c2
Fix a few more issues resulting from "nelements != atom->types"
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this also detects in a more safely fashion, whether there is data in the second part of the input file, that is still formatted for he first part.
2019-06-05 17:11:53 -04:00
e9b4ab7363
Fixed potential file parsing when NULL or only some elements are used.
2019-06-05 16:12:24 +02:00
80d906d445
bond/react: update error messages
2019-05-30 23:27:23 -06:00
e3e5a962b0
bond/react memory: correctly delete internal groups
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internally-created groups should be deleted when unfixing bond/react
groups should not be deleted when LAMMPS exits (because they already have been)
2019-05-28 21:40:01 -06:00
97be57be7b
additional topology overflow check for reactions
2019-05-26 15:53:49 -06:00
1d5ada136a
should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *'
2019-05-14 15:24:37 -04:00
4a4dcef7b7
whitespace cleanup in pair style e3b
2019-05-14 15:24:37 -04:00
322c244bec
Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc
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Fix element mapping and a few other issues for interlayer potentials
2019-05-13 21:12:58 -04:00
805cc18b2d
Merge branch 'master' into e3b
2019-05-12 22:22:31 -05:00
