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179e84f282
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replace dos/windows-style CR-LF line endings with unix style LF-only
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2018-11-24 16:57:01 -05:00 |
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b76c7ddc84
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correct some incorrect writedata and single_enable settings
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2018-11-22 09:22:58 -05:00 |
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b34dac41c2
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port documentation spelling fixes to comments or strings in source code.
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2018-11-19 16:15:24 -05:00 |
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6e225d90fc
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fix some minor bugs write data file writing and remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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1fc3b4618c
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remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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84fcf01bed
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bond/react: allow custom update of charges near template edges
also, fixes a bug introduced in PR #1189, when not using stabilization
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2018-11-06 19:59:22 -07:00 |
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6d1ea2d0b1
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broke smooth restarts at some point. fixed
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2018-11-05 00:46:53 -07:00 |
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f7aa01d74a
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bond/react: convert group-ID to group-ID-prefix
enables consistent syntax when using custom groups
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2018-11-03 11:57:46 -06:00 |
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0c7c344e19
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additional molecule templates sanity-check
thanks to Sagar Patil for report
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2018-11-01 01:26:12 -06:00 |
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5821a5ecc8
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bond/react: custom group with stabilization option
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2018-11-01 01:04:45 -06:00 |
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3faecc4d28
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add option to update all atoms' atomic charges
option to update all atomic charges, even when edge atoms are defined
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2018-10-30 22:11:52 -06:00 |
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a1266a1a1e
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Fix compile error with copysign function
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2018-10-10 14:19:23 -06:00 |
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791024586e
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Merge pull request #1131 from ckadding/master
Add compute_pressure_cylinder to USER-MISC package
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2018-10-09 18:40:02 +02:00 |
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a549752764
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reduce compiler warnings and some more whitespace adjustments
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2018-10-02 15:18:15 -04:00 |
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590ab1661e
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convert more system headers to c++ style
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2018-10-02 15:17:11 -04:00 |
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08b135ce6b
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Apply uniform LAMMPS formatting
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2018-10-02 14:54:09 -04:00 |
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a6ba55080f
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Use MathConst namespace
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2018-10-02 14:33:49 -04:00 |
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e3b80e734a
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remove trailing whitespace
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2018-10-02 12:37:13 -04:00 |
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ff7449b29a
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ensure, that we have no division by zero and add an upper limit for bins
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2018-10-02 12:27:05 -04:00 |
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13d3903e8d
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integrate compute pressure/cylinder into build and README
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2018-10-02 11:56:29 -04:00 |
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c7c0defa77
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Insert a comma
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2018-10-02 10:45:43 -04:00 |
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ac658a17fc
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Update compute_pressure_cylinder.cpp
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2018-10-02 10:34:08 -04:00 |
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af5ac6bcdf
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Add NULL pointers to constructor init
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2018-10-02 09:55:37 -04:00 |
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89c0655809
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Add input validation
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2018-10-02 09:46:53 -04:00 |
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3a0cfc1d57
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Modifying headers
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2018-10-02 09:32:26 -04:00 |
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dba8f9c62b
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Merge pull request #1137 from dilkins/fast-forward-langevin
Fast-forward Langevin functionality included in USER-MISC package
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2018-10-02 14:19:37 +02:00 |
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d5e71e7099
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enumeration of flip types
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2018-10-02 10:41:55 +02:00 |
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14251948f3
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LAMMPS coding conventions
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2018-10-02 10:18:40 +02:00 |
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799ffc58d9
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C++ system headers included and enumeration of flip_int used;documentation corrected
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2018-10-01 17:13:56 +02:00 |
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21c59d4cf0
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Fast-forward Langevin functionality included
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2018-09-28 12:46:11 +02:00 |
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918030bf1c
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Merge branch 'master' of https://github.com/oywg11/lammps into ilp-update
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2018-09-24 10:29:08 -04:00 |
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5aeba421bb
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Add compute_pressure_cylinder .cpp and .h files
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2018-09-20 09:15:43 -04:00 |
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e9ed95c2db
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Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
Avoid more buffer overflows due to using snprintf() on fixed size buffers
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2018-09-18 16:57:10 -04:00 |
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0c287a55cd
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Merge pull request #1092 from RomainVermorel/master
New stress/mop and stress/mop/profile computes for USER-MISC
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2018-09-17 05:16:42 -04:00 |
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7054800932
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Merge branch 'master' into master
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2018-09-12 22:13:43 +03:00 |
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83b6d6ae96
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small modifications of potential #839
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2018-09-12 17:47:16 +03:00 |
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1f5885fc45
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Merge pull request #1099 from jrgissing/bond/react-efficient-competing_reactions
bond/react: efficient competing reactions
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2018-09-11 21:18:41 -04:00 |
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b915716b60
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fix inconsistency resulting from error in auto-replace macro
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2018-09-06 12:27:10 -04:00 |
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9c27548a5c
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more replacing of sprintf() with snprintf()
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2018-09-06 10:45:48 -04:00 |
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5003354fba
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Replaced a tab with whitespace.
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2018-09-05 11:42:48 -04:00 |
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779f1bd0b1
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Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
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2018-09-05 11:27:10 -04:00 |
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0c92c22755
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moved contents of USER-MOP package to USER-MISC as suggested by @sjplimp
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2018-09-05 10:56:12 -04:00 |
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ae7b18fb77
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only one call to extract needed
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2018-09-05 00:11:50 -06:00 |
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efd81a2854
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Merge branch 'master' into bond/react-efficient-competing_reactions
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2018-09-04 22:34:04 -06:00 |
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a5f7b418de
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bond/react: efficient competing reactions
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2018-09-04 22:06:49 -06:00 |
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40e7ea83a3
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Merge pull request #1084 from rbberger/cmake-and-warning-suppression-bugs
Fixes various compilation issues
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2018-08-29 07:49:52 -06:00 |
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ed61ed5b56
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Merge pull request #1082 from jrgissing/bond/react-competing-reactions
Bond/react: treatment of simultaneous competing reactions
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2018-08-29 07:49:25 -06:00 |
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71bc72ec13
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formatting: add additional space to avoid bad syntax highlights
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2018-08-27 22:13:43 -04:00 |
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41fff2979e
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Merge pull request #1077 from dschwen/warnings_1076
Fix compile warnings when building with pedantic flags
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2018-08-27 17:14:34 -06:00 |
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b05aa62c49
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correctly exclude atoms from simultaneous competing reactions
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2018-08-25 15:46:48 -06:00 |
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