a1266a1a1e
Fix compile error with copysign function
2018-10-10 14:19:23 -06:00
791024586e
Merge pull request #1131 from ckadding/master
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Add compute_pressure_cylinder to USER-MISC package
2018-10-09 18:40:02 +02:00
a549752764
reduce compiler warnings and some more whitespace adjustments
2018-10-02 15:18:15 -04:00
590ab1661e
convert more system headers to c++ style
2018-10-02 15:17:11 -04:00
08b135ce6b
Apply uniform LAMMPS formatting
2018-10-02 14:54:09 -04:00
a6ba55080f
Use MathConst namespace
2018-10-02 14:33:49 -04:00
e3b80e734a
remove trailing whitespace
2018-10-02 12:37:13 -04:00
ff7449b29a
ensure, that we have no division by zero and add an upper limit for bins
2018-10-02 12:27:05 -04:00
13d3903e8d
integrate compute pressure/cylinder into build and README
2018-10-02 11:56:29 -04:00
c7c0defa77
Insert a comma
2018-10-02 10:45:43 -04:00
ac658a17fc
Update compute_pressure_cylinder.cpp
2018-10-02 10:34:08 -04:00
af5ac6bcdf
Add NULL pointers to constructor init
2018-10-02 09:55:37 -04:00
89c0655809
Add input validation
2018-10-02 09:46:53 -04:00
3a0cfc1d57
Modifying headers
2018-10-02 09:32:26 -04:00
dba8f9c62b
Merge pull request #1137 from dilkins/fast-forward-langevin
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Fast-forward Langevin functionality included in USER-MISC package
2018-10-02 14:19:37 +02:00
d5e71e7099
enumeration of flip types
2018-10-02 10:41:55 +02:00
14251948f3
LAMMPS coding conventions
2018-10-02 10:18:40 +02:00
799ffc58d9
C++ system headers included and enumeration of flip_int used;documentation corrected
2018-10-01 17:13:56 +02:00
21c59d4cf0
Fast-forward Langevin functionality included
2018-09-28 12:46:11 +02:00
918030bf1c
Merge branch 'master' of https://github.com/oywg11/lammps into ilp-update
2018-09-24 10:29:08 -04:00
5aeba421bb
Add compute_pressure_cylinder .cpp and .h files
2018-09-20 09:15:43 -04:00
e9ed95c2db
Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
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Avoid more buffer overflows due to using snprintf() on fixed size buffers
2018-09-18 16:57:10 -04:00
0c287a55cd
Merge pull request #1092 from RomainVermorel/master
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New stress/mop and stress/mop/profile computes for USER-MISC
2018-09-17 05:16:42 -04:00
7054800932
Merge branch 'master' into master
2018-09-12 22:13:43 +03:00
83b6d6ae96
small modifications of potential #839
2018-09-12 17:47:16 +03:00
1f5885fc45
Merge pull request #1099 from jrgissing/bond/react-efficient-competing_reactions
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bond/react: efficient competing reactions
2018-09-11 21:18:41 -04:00
b915716b60
fix inconsistency resulting from error in auto-replace macro
2018-09-06 12:27:10 -04:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
5003354fba
Replaced a tab with whitespace.
2018-09-05 11:42:48 -04:00
779f1bd0b1
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
0c92c22755
moved contents of USER-MOP package to USER-MISC as suggested by @sjplimp
2018-09-05 10:56:12 -04:00
ae7b18fb77
only one call to extract needed
2018-09-05 00:11:50 -06:00
efd81a2854
Merge branch 'master' into bond/react-efficient-competing_reactions
2018-09-04 22:34:04 -06:00
a5f7b418de
bond/react: efficient competing reactions
2018-09-04 22:06:49 -06:00
40e7ea83a3
Merge pull request #1084 from rbberger/cmake-and-warning-suppression-bugs
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Fixes various compilation issues
2018-08-29 07:49:52 -06:00
ed61ed5b56
Merge pull request #1082 from jrgissing/bond/react-competing-reactions
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Bond/react: treatment of simultaneous competing reactions
2018-08-29 07:49:25 -06:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
41fff2979e
Merge pull request #1077 from dschwen/warnings_1076
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Fix compile warnings when building with pedantic flags
2018-08-27 17:14:34 -06:00
b05aa62c49
correctly exclude atoms from simultaneous competing reactions
2018-08-25 15:46:48 -06:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
4b2629d8ba
recompile/recompute/reinit -> re-compile/re-compute/re-init
2018-08-22 22:18:16 -04:00
2baa0b3452
nasty little bug
2018-08-22 03:32:17 -06:00
fd0b041e0e
remove debugging comments
2018-08-21 21:10:34 -06:00
95d462e5d3
bond/react: better template validity check
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now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template
2018-08-21 02:28:53 -06:00
f3615e83e8
move pair style eam/cd from USER-MISC to MANYBODY and update docs accordingly
2018-07-31 09:18:37 +02:00
6900f9edf9
Merge branch 'master' into collected-small-changes
2018-06-29 14:59:02 -04:00
75a3968039
multiple small tweaks to compute entropy/atom
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- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
2018-06-29 06:48:11 -04:00
a3a2981cd2
remove unused class member
2018-06-29 01:22:35 -04:00
4f9c0456e6
eliminate variable length arrays from compute entropy/atom
2018-06-29 01:22:26 -04:00
