fe04147ee0
fix typo
2018-11-09 01:09:22 -05:00
62b1159673
update presets for USER-PLUMED package. fix typo.
2018-11-09 01:08:57 -05:00
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
cbae3b5afa
Merge pull request #1184 from DiscreteLogarithm/sdpd
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add USER-SDPD package for Smoothed Dissipative Particle Dynamics
2018-11-08 17:21:21 -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
893a51ce14
Merge pull request #1191 from akohlmey/msi2lmp-avoid-bad-topology
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Dihedral generation bugfix for msi2lmp
2018-11-08 16:10:31 -05:00
80ee08482c
Merge pull request #1182 from junghans/pkgconfig_doc
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liblammps.pc: add some more documentation
2018-11-08 16:10:15 -05:00
bbb371134d
include USER-SDPD package in list of user packages in conventional make
2018-11-06 22:38:02 -05:00
a1e8992eac
replace non-ASCII characters
2018-11-06 22:21:19 -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
cc0d685e8e
Merge pull request #32 from lammps/master
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rebase
2018-11-06 19:52:08 -07:00
5196fa37e0
Merge pull request #1194 from ohenrich/user-cgdna
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Update reference for USER-CGDNA
2018-11-06 15:52:22 -05:00
4e6253254c
Merge branch 'master' into user-cgdna
2018-11-06 19:48:06 +00:00
562296bdb7
Updated link to preprint article
2018-11-06 19:44:35 +00:00
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
f46d6a4312
Merge pull request #1192 from julient31/master
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update reference for SPIN package
2018-11-06 10:26:27 -05:00
cb828e9579
update reference
2018-11-06 07:48:47 +01:00
ed77701e56
Merge pull request #31 from lammps/master
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rebase
2018-11-05 20:25:38 -07:00
7ed6cab040
do not generate illegal dihedrals, e.g. from 3-membered rings
2018-11-05 20:35:43 -05:00
ce7f76de1d
cmake: switch plumed to full static mode
2018-11-05 07:39:23 -07:00
58d2f0cc57
cmake: fix linking again plumed
2018-11-05 05:55:31 -07:00
ab7aa9dfda
correction to fix group property doc
2018-11-05 00:49:33 -07:00
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
a37d718ed1
update bond/react examples
2018-11-03 12:01:00 -06:00
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
ac11d66d5a
provide reference logfiles and move generated files to reference folder
2018-11-02 23:28:09 -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
d185b34b19
reformat to closer match LAMMPS programming style
2018-11-02 21:19:53 -04:00
30518a993b
add LAMMPS header
2018-11-02 21:14:36 -04:00
b7e507a258
fix typo and reformat
2018-11-02 21:08:45 -04:00
ea9746f26d
insert fix plumed docs into manual generation
2018-11-02 21:08:32 -04:00
2635f7d160
Merge pull request #1190 from giacomofiorin/colvars-update
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Update Colvars library to version 2018-10-16
2018-11-02 20:11:28 -04:00
