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402f5585ff
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Merge pull request #1795 from jrgissing/bond/react-chiral_centers
Bond/react chiral centers
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2019-12-19 16:13:32 -05:00 |
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4cb797e63d
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correct image atom mistake
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2019-12-02 14:25:58 -05:00 |
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819fe9ec56
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add option to enforce atom chirality
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2019-12-02 12:27:57 -05:00 |
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36e102516f
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angle constraint bugfix
ghost atom fix
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2019-12-02 10:34:03 -05:00 |
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3b6a42dc79
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clarify the impact of the lack of potential energy in pair style agni
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2019-11-26 14:46:32 -05:00 |
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f704079fb7
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remove trailing whitespace
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2019-11-12 16:13:01 -05:00 |
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07a34382ae
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Magic
Merge branch 'master' into shape_chunk
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2019-11-08 15:25:47 -05:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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3d7881b3d7
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Merge pull request #1734 from jrgissing/arrhenius_constraint
Bond/react: Arrhenius constraint
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2019-10-25 13:42:28 -04:00 |
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a8501f922c
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Computing the eigenvalues of the gyration tensor and shape parameters per chunk
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2019-10-22 20:35:54 +02:00 |
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d429143589
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bond/react: Arrhenius constraint
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2019-10-19 22:15:52 -06:00 |
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fd9da6f934
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make use of utils::sfgets() in a few more places
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2019-10-19 13:26:55 -04:00 |
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d8c86d9abc
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avoid buffer overflow
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2019-10-19 11:46:00 -04:00 |
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95c515420a
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remove dead code
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2019-10-19 11:44:56 -04:00 |
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bf537dedf5
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check status of ftruncate() in ave/* fixes
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2019-10-19 10:49:05 -04:00 |
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73892711a5
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mass replace calls to fread() with utils::sfread()
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2019-10-19 09:25:49 -04:00 |
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ed208fa4cf
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reduce some more compiler warnings
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2019-10-18 16:16:43 +02:00 |
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dcb1b6500b
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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
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2019-10-18 06:59:27 -04:00 |
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68adc56e93
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Merge branch 'master' into fix-compiler-warnings
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2019-10-17 06:03:59 -04:00 |
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b023e93ac2
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Update compute_gyration_shape.cpp
Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
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2019-10-16 10:19:06 +02:00 |
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31aa68db31
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remove unused variables and reduce unused parameter warnings
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2019-10-14 16:42:21 +02:00 |
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4804acbb9b
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angle constraint bugfix
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2019-10-09 21:17:39 -06:00 |
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23040a98f8
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adds an angle constraint option for reacting molecules
also, previously, reaction templates had to contain more than two atoms
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2019-09-28 23:10:34 -06:00 |
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6f06b3ecf1
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Merge pull request #1645 from jrgissing/bond/react-max_rxn-bug
Bond/react: max_rxn bugfix + restart reaction counts
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2019-09-19 15:21:40 -04:00 |
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ed6dd1a632
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Merge pull request #1666 from tanmoy7989/local_density
added LD potential and wrote html-style doc
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2019-09-19 11:45:46 -04:00 |
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b049b59015
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revised documentation and added a citation trigger in .cpp file
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2019-09-19 00:25:22 -07:00 |
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27f9ae1017
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evil tab removal
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2019-09-17 08:37:32 -04:00 |
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8c113f5fdb
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added LD potential and wrote html-style doc
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2019-09-09 01:51:04 -07:00 |
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2e0fcac744
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bond/react: define MAXLINE take 2
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2019-09-08 21:11:24 -06:00 |
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0235b1a286
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bond/react: move MAXLINE to header
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2019-09-06 00:18:24 -06:00 |
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50af20d194
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bond/react: remember reaction counts
allow restart files to restore cumutative reaction counts
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2019-09-01 23:31:31 -06:00 |
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86c21264b9
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correct string assignment, take 2
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2019-09-01 23:09:01 -06:00 |
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c981dd7cf4
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another one-liner: incorrect string assigment
does not affect any current features
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2019-08-31 22:51:06 -06:00 |
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ed02c25cfc
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bond/react: bug in 'max_rxn' option
fix one-line bug in 'max_rxn' option of bond/react
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2019-08-22 22:36:48 -06:00 |
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cfa9179b28
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Merge pull request #1503 from etomica/master
Implement HMA compute in LAMMPS
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2019-08-21 00:12:16 -04:00 |
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14b93f91e2
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Compute HMA style name should be lowercase (and match the docs)
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2019-08-20 19:25:19 -04:00 |
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9a849a4d4f
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Merge branch 'master' into master
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2019-08-19 15:55:39 -06:00 |
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fa6cf0fa8f
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reduce compiler warnings
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2019-08-09 16:00:02 -04:00 |
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42239bf480
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update USER-MISC README
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2019-08-09 15:51:49 -04:00 |
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d90d2316d1
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small tweak on include file list
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2019-08-09 11:11:48 -04:00 |
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b084ad519d
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Merge branch 'master' into feature-pair-cossq
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2019-08-07 19:19:16 +02:00 |
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131c5aadd2
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Error/warning tweaks
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2019-08-07 19:16:54 +02:00 |
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8df7f51470
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Merge branch 'master' into timeout-for-replica
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2019-08-01 16:56:49 -04:00 |
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2fe4a6490c
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restore include file cleanup changes
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2019-08-01 11:20:06 -04:00 |
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8f5cd8661f
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Fix communication bug of ILP
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2019-08-01 16:38:19 +03:00 |
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207976f4e9
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avoid abort when timeout appears in temper commands
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2019-08-01 06:11:05 -04:00 |
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58404946db
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add timer timeout support to temper commands
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2019-07-31 23:26:13 -04:00 |
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4011f6650d
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first step of adding timeout support to temper commands
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2019-07-31 05:05:17 -04:00 |
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