e4dee3de17
Merge pull request #1206 from akohlmey/collected-small-changes
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Collected small changes for next release
2018-11-15 17:29:26 -05:00
6e225d90fc
fix some minor bugs write data file writing and remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
090778c42b
Merge pull request #1204 from lammps/doc-plumed
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Linkage mode improvements and documentation updates for USER-PLUMED package
2018-11-15 13:48:58 -05:00
04520e627d
add code and scripts to support all three plumed linkage modes with fix plumed for conventional build
2018-11-14 21:26:36 -05:00
952e52982e
add comment to indicate code intended for backward compatibility only
2018-11-14 05:37:59 -05:00
a942d8b3ba
use memset() for clearing of arrays
2018-11-14 05:30:23 -05:00
7a22b8aa62
check only in currently added data file atoms for dihedral overflow
2018-11-14 05:29:26 -05:00
4c1fbc359a
use tagint when unpacking atom tags from communication buffers
2018-11-14 05:28:19 -05:00
2c644c5f2e
Merge pull request #1197 from akohlmey/collected-small-fixes
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Collection of small changes and bugfixes for the next release
2018-11-13 15:18:09 -05:00
b1186a971e
Merge pull request #1202 from lammps/hyper
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Add Hyper-dynamics to REPLICA package
2018-11-13 15:17:30 -05:00
380f0e4971
remove some debugging code
2018-11-13 08:06:40 -07:00
b776f0f29f
remove dead code and silence warnings about unused parameters
2018-11-12 21:11:55 -05:00
443644025f
silence compiler warnings
2018-11-12 20:50:14 -05:00
c4c90a96ec
avoid void return from non-void function
2018-11-12 20:49:01 -05:00
5cb2463204
c++ style include files do not have a .h extension
2018-11-12 20:33:30 -05:00
5a4e44b75a
remove accidentally duplicated code
2018-11-12 20:27:21 -05:00
0ca02b6f41
added new commands to doc pages, fixed a few missing entries as well
2018-11-12 17:23:15 -07:00
2b96dfd6cc
Remove deprecated Kokkos code
2018-11-12 15:49:31 -07:00
8e9d4f5bce
modify bond style hybrid, so it can handle bond style quartic as a sub-style
2018-11-12 16:06:55 -05:00
fe07ad279d
added NULL declations to constructor, removed debug code
2018-11-12 12:32:54 -07:00
3b7ebbb8df
new hyper examples
2018-11-12 12:32:53 -07:00
fbd610b8a9
global/local hyperdynamics src and doc files
2018-11-12 12:32:52 -07:00
adeb0c2b54
replace faulty preprocessor logic
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fixes #1196
2018-11-09 01:08:57 -05:00
1651a21f92
Merge pull request #1198 from akohlmey/next-patch-release
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Patch release 9 November 2018
2018-11-08 20:49:49 -05:00
f2a29880e2
patch 9Nov2018
2018-11-08 16:48:43 -05:00
e0955f6434
Merge branch 'master' into sdpd to resolve merge conflicts
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# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2018-11-08 16:32:02 -05:00
3681bc853d
Merge pull request #1195 from jrgissing/bond/react-custom_edges
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Bond/react: charge update for custom edges
2018-11-08 16:19:23 -05:00
a6e9b99295
Merge pull request #1180 from gtribello/master
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Add natively supported PLUMED interface to LAMMPS
2018-11-08 16:16:50 -05:00
bbb371134d
include USER-SDPD package in list of user packages in conventional make
2018-11-06 22:38:02 -05:00
baa7b705b8
improve logic and grammar of error messages
2018-11-06 22:13:38 -05:00
2d12260ade
remove bogus single function and set single_enable = 0
2018-11-06 22:13:05 -05:00
31277349c6
remove dead code and avoid compiler warnings
2018-11-06 22:10:27 -05:00
df232c1cf6
use c++ style include files for c-library functions
2018-11-06 22:09:05 -05:00
bdf73f7adb
ignore USER-SDPD files when installed
2018-11-06 22:07:35 -05:00
84fcf01bed
bond/react: allow custom update of charges near template edges
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also, fixes a bug introduced in PR #1189 , when not using stabilization
2018-11-06 19:59:22 -07:00
91c4ef6f64
Merge pull request #1189 from jrgissing/bond/react-custom_group
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Bond/react custom group support
2018-11-06 10:32:06 -05:00
cb828e9579
update reference
2018-11-06 07:48:47 +01:00
6d1ea2d0b1
broke smooth restarts at some point. fixed
2018-11-05 00:46:53 -07:00
a3ca177d20
various small changes and reformatting
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- add memory usage estimator
- test against varying number of atoms
- test against non-consecutive atom tags
- test for 32-bit overflow in number of atoms
- test for 32-bit overflow in timestep
- reduce tail correction error to warning
- more LAMMPS style formatting of the source code
- remove trailing whitespace
- avoid leaking memory from allocated arrays for masses/charges/tags
2018-11-04 19:52:10 -05:00
a3c0fe7726
Added check on fix modify for PLUMED to ensures that virial is calculated for group all
2018-11-04 11:43:07 +00:00
a051d61e1f
Added functionality to support fix modify for fix plumed
2018-11-04 11:24:01 +00:00
8cb665f013
Added functionality to throw error when time step changes and PLUMED is being used
2018-11-04 10:21:28 +00:00
cb8c51e353
Got rid of some of the hard-coded units in the plumed interface
2018-11-03 18:13:28 +00:00
f7aa01d74a
bond/react: convert group-ID to group-ID-prefix
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enables consistent syntax when using custom groups
2018-11-03 11:57:46 -06:00
badfdd7433
download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b
2018-11-03 00:21:10 -04:00
18216de084
correctly check for fixes that maintain their own pressure compute
2018-11-02 23:21:09 -04:00
3cb2291a5a
need to include comm.h now
2018-11-02 22:52:51 -04:00
54c52c3bdf
adjust compilation settings to link in plumed library statically and all its dependencies
2018-11-02 22:52:36 -04:00
df3390e224
update formatting to closer match LAMMPS' programming style
2018-11-02 21:33:30 -04:00
