jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
15,907 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

15907 Commits

Author SHA1 Message Date
Axel Kohlmeyer 1651a21f92
Merge pull request #1198 from akohlmey/next-patch-release 
Patch release 9 November 2018
 2018-11-08 20:49:49 -05:00
Axel Kohlmeyer cbae3b5afa
Merge pull request #1184 from DiscreteLogarithm/sdpd 
add USER-SDPD package for Smoothed Dissipative Particle Dynamics
 2018-11-08 17:21:21 -05:00
Axel Kohlmeyer f2a29880e2 patch 9Nov2018 2018-11-08 16:48:43 -05:00
Axel Kohlmeyer e0955f6434 Merge branch 'master' into sdpd to resolve merge conflicts 
# Conflicts:
#	cmake/CMakeLists.txt
#	src/Makefile
 2018-11-08 16:32:02 -05:00
Axel Kohlmeyer 3681bc853d
Merge pull request #1195 from jrgissing/bond/react-custom_edges 
Bond/react: charge update for custom edges
 2018-11-08 16:19:23 -05:00
Axel Kohlmeyer a6e9b99295
Merge pull request #1180 from gtribello/master 
Add natively supported PLUMED interface to LAMMPS
 2018-11-08 16:16:50 -05:00
Axel Kohlmeyer 893a51ce14
Merge pull request #1191 from akohlmey/msi2lmp-avoid-bad-topology 
Dihedral generation bugfix for msi2lmp
 2018-11-08 16:10:31 -05:00
Axel Kohlmeyer 80ee08482c
Merge pull request #1182 from junghans/pkgconfig_doc 
liblammps.pc: add some more documentation
 2018-11-08 16:10:15 -05:00
Axel Kohlmeyer bbb371134d include USER-SDPD package in list of user packages in conventional make 2018-11-06 22:38:02 -05:00
Axel Kohlmeyer a1e8992eac replace non-ASCII characters 2018-11-06 22:21:19 -05:00
Axel Kohlmeyer baa7b705b8 improve logic and grammar of error messages 2018-11-06 22:13:38 -05:00
Axel Kohlmeyer 2d12260ade remove bogus single function and set single_enable = 0 2018-11-06 22:13:05 -05:00
Axel Kohlmeyer 31277349c6 remove dead code and avoid compiler warnings 2018-11-06 22:10:27 -05:00
Axel Kohlmeyer df232c1cf6 use c++ style include files for c-library functions 2018-11-06 22:09:05 -05:00
Axel Kohlmeyer bdf73f7adb ignore USER-SDPD files when installed 2018-11-06 22:07:35 -05:00
jrgissing 84fcf01bed bond/react: allow custom update of charges near template edges 
also, fixes a bug introduced in PR #1189, when not using stabilization
 2018-11-06 19:59:22 -07:00
Jacob Gissinger cc0d685e8e
Merge pull request #32 from lammps/master 
rebase
 2018-11-06 19:52:08 -07:00
Axel Kohlmeyer 5196fa37e0
Merge pull request #1194 from ohenrich/user-cgdna 
Update reference for USER-CGDNA
 2018-11-06 15:52:22 -05:00
Oliver Henrich 4e6253254c Merge branch 'master' into user-cgdna 2018-11-06 19:48:06 +00:00
Oliver Henrich 562296bdb7 Updated link to preprint article 2018-11-06 19:44:35 +00:00
Axel Kohlmeyer 91c4ef6f64
Merge pull request #1189 from jrgissing/bond/react-custom_group 
Bond/react custom group support
 2018-11-06 10:32:06 -05:00
Axel Kohlmeyer f46d6a4312
Merge pull request #1192 from julient31/master 
update reference for SPIN package
 2018-11-06 10:26:27 -05:00
araven cb828e9579 update reference 2018-11-06 07:48:47 +01:00
Jacob Gissinger ed77701e56
Merge pull request #31 from lammps/master 
rebase
 2018-11-05 20:25:38 -07:00
Axel Kohlmeyer 7ed6cab040 do not generate illegal dihedrals, e.g. from 3-membered rings 2018-11-05 20:35:43 -05:00
Christoph Junghans ce7f76de1d cmake: switch plumed to full static mode 2018-11-05 07:39:23 -07:00
Christoph Junghans 58d2f0cc57 cmake: fix linking again plumed 2018-11-05 05:55:31 -07:00
jrgissing ab7aa9dfda correction to fix group property doc 2018-11-05 00:49:33 -07:00
jrgissing 6d1ea2d0b1 broke smooth restarts at some point. fixed 2018-11-05 00:46:53 -07:00
Axel Kohlmeyer a3ca177d20 various small changes and reformatting 
- 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
Gareth Tribello 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
Gareth Tribello a051d61e1f Added functionality to support fix modify for fix plumed 2018-11-04 11:24:01 +00:00
Gareth Tribello 8cb665f013 Added functionality to throw error when time step changes and PLUMED is being used 2018-11-04 10:21:28 +00:00
Gareth Tribello cb8c51e353 Got rid of some of the hard-coded units in the plumed interface 2018-11-03 18:13:28 +00:00
jrgissing a37d718ed1 update bond/react examples 2018-11-03 12:01:00 -06:00
jrgissing f7aa01d74a bond/react: convert group-ID to group-ID-prefix 
enables consistent syntax when using custom groups
 2018-11-03 11:57:46 -06:00
Axel Kohlmeyer 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
Axel Kohlmeyer ac11d66d5a provide reference logfiles and move generated files to reference folder 2018-11-02 23:28:09 -04:00
Axel Kohlmeyer 18216de084 correctly check for fixes that maintain their own pressure compute 2018-11-02 23:21:09 -04:00
Axel Kohlmeyer 3cb2291a5a need to include comm.h now 2018-11-02 22:52:51 -04:00
Axel Kohlmeyer 54c52c3bdf adjust compilation settings to link in plumed library statically and all its dependencies 2018-11-02 22:52:36 -04:00
Axel Kohlmeyer df3390e224 update formatting to closer match LAMMPS' programming style 2018-11-02 21:33:30 -04:00
Axel Kohlmeyer d185b34b19 reformat to closer match LAMMPS programming style 2018-11-02 21:19:53 -04:00
Axel Kohlmeyer 30518a993b add LAMMPS header 2018-11-02 21:14:36 -04:00
Axel Kohlmeyer b7e507a258 fix typo and reformat 2018-11-02 21:08:45 -04:00
Axel Kohlmeyer ea9746f26d insert fix plumed docs into manual generation 2018-11-02 21:08:32 -04:00
Axel Kohlmeyer 2635f7d160
Merge pull request #1190 from giacomofiorin/colvars-update 
Update Colvars library to version 2018-10-16
 2018-11-02 20:11:28 -04:00
Giacomo Fiorin 85a5cab663 Update Colvars library to version 2018-10-16 2018-11-02 17:45:20 -04:00
Gareth Tribello b1c50e3bbe Added plumed documentation in a txt file 2018-11-02 19:50:49 +00:00
jrgissing 0c7c344e19 additional molecule templates sanity-check 
thanks to Sagar Patil for report
 2018-11-01 01:26:12 -06:00