daae76c465
Add names Tonnam and Ya to README
2017-03-22 15:59:00 -04:00
1ea9a14121
Add Tonnam and Ya names
2017-03-22 15:55:34 -04:00
dc1d93a491
some more whitespace cleanup
2017-03-22 15:08:09 -04:00
cb9059652d
a few more small changes to integrate pair style zhou properly
2017-03-22 14:39:46 -04:00
43f27250b5
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
2017-03-22 14:05:16 -04:00
dcede304df
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
2017-03-21 08:56:37 -06:00
554531a302
update permissions
2017-03-20 13:51:36 -04:00
5b842f0010
Teff and exchange bugfix, as per Greg Dignon to match python examples
2017-03-20 09:15:48 -04:00
b6ecfb91c4
deleted pair_zhou in main/src (moved to USER-MISC)
2017-03-18 21:22:02 -04:00
2ab77caa8b
adapt to LAMMPS coding style
2017-03-18 21:01:40 -04:00
da81531906
move pair_zhou to USER-MISC and update USER-MISC/README
2017-03-18 20:54:12 -04:00
5be32f5d8d
remove pair_zhou from Makefile.list
2017-03-18 20:48:49 -04:00
4a90bca7a3
patch 17Mar17
2017-03-17 11:29:23 -06:00
9f35b764f8
Merge pull request #424 from timattox/dpd_restart_fix
...
Remove unneeded restart_peratom flags in USER-DPD package
2017-03-17 11:19:04 -06:00
7ca5dce2f5
Merge pull request #423 from timattox/master_bugfix_irregular
...
bugfix for irregular::create_atom and create_data
2017-03-17 11:18:52 -06:00
fcc3b3bd36
Merge pull request #421 from akohlmey/memory-output
...
improve memory usage reporting in info and output class
2017-03-17 11:18:08 -06:00
a936b7b2ab
Merge pull request #419 from rbberger/python_fixes
...
Library interface fixes, Python example fixes and better Python 3 compatibility
2017-03-17 11:16:58 -06:00
d31c591b60
Remove unneeded restart_peratom flags
2017-03-17 09:40:39 -06:00
ae5ebf6001
add support for MPI_Request_free() to MPI STUBS library
2017-03-17 11:40:09 -04:00
7fb741d53d
Revert "In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()"
...
This reverts commit 8e75616c14
2017-03-17 11:35:59 -04:00
8e75616c14
In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()
2017-03-17 03:02:42 -04:00
411c069ba6
BUGFIX: Prevent possible deadlock in Irregular::create_atom and create_data
2017-03-17 03:02:19 -04:00
ac82d041cc
ignore package pair style
2017-03-16 23:12:49 -04:00
070ce33a13
improve memory usage reporting in info and output class
2017-03-16 18:35:04 -04:00
f604f86cfc
add fix filter/corotate to some administrative files
2017-03-16 15:08:17 -04:00
1995f434f3
fix some more code formatting issues, add newline at EOF
2017-03-16 14:24:28 -04:00
2f5e711acd
Merge remote-tracking branch 'upstream/master' into filter_corotate
2017-03-16 10:00:12 +01:00
bdb7669e27
Fixed coding style.
2017-03-16 09:44:07 +01:00
a210867025
Fixes lammps_create_atoms library function and its Python interface variant
...
The interface of that function has changed and includes two additional
parameters, which haven't been added to the Python interface either.
This showed up by trying to run the simple.py example.
2017-03-15 22:13:06 -04:00
3a2da51a82
Merge pull request #413 from ohenrich/user-cgdna
...
User cgdna
2017-03-15 13:12:43 -06:00
ec1778b586
add pair_zhou
2017-03-15 11:10:04 -04:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
580f6b567b
Add neigh/qeq option to Kokkos
2017-03-14 10:44:31 -06:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
f871ecdc67
change to RCB cuts in load-balancing commands, also a new option for fix halt
2017-03-10 15:55:07 -07:00
470353e320
Merge pull request #408 from giacomofiorin/colvars-update-2017-03-10
...
Colvars update 2017-03-10
2017-03-10 14:51:16 -07:00
ffe02d20ca
Merge pull request #406 from stanmoore1/kokkos_bugfix
...
Fix Kokkos issues
2017-03-10 14:51:04 -07:00
07fcfd6d54
Merge pull request #405 from stanmoore1/ev_setup_kk
...
Add alloc flag to ev_setup
2017-03-10 11:01:51 -07:00
c97feafca6
Merge pull request #407 from frobnitzem/master
...
Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-10 11:00:30 -07:00
5fe6206638
Update Colvars module to version 2017-03-10
2017-03-10 09:16:58 -05:00
65964f3b31
Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-09 16:49:07 -05:00
b28b84d444
Fix half from full nlist issue with Kokkos
2017-03-09 14:00:27 -07:00
a001a5ceb0
Fixing memory overflow issue in comm_kokkos
2017-03-09 12:20:49 -07:00
2ef713ea1b
restore incorrect change due to spell checking in fix imd
2017-03-08 16:40:16 -05:00
1f6c1942b3
Disable allocation of per-atom arrays in ev_setup for Kokkos styles
2017-03-08 12:42:44 -07:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
42d3a8f498
Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
2017-03-07 15:41:06 -05:00
79b005dc3d
patch 7Mar17
2017-03-07 11:40:07 -07:00
a2fa6ef452
Merge pull request #393 from akohlmey/small-bugfixes
...
Small bugfixes
2017-03-07 09:56:03 -07:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
...
Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
