08bdc4e422
minor cleanup
2017-09-07 12:01:19 -04:00
eb0e64b2f3
must forward modify_param() processing to FixRigid base class
2017-09-07 12:00:33 -04:00
366d087027
update docs for changes to makefiles
2017-09-06 14:20:24 -04:00
3a5d8362ff
have only one common MPI makefile for KOKKOS with CUDA
2017-09-06 14:16:17 -04:00
5089b263b2
make kokkos_cuda_mpi compatible with both MPICH and OpenMPI
2017-09-06 14:15:27 -04:00
de8297ea19
recover ability to compile USER-INTEL without OpenMP enabled
2017-09-06 12:02:14 -04:00
fe557cb882
fix typo in commands table
2017-09-06 11:35:52 -04:00
c80203cb01
Merge pull request #641 from lammps/doc-tweak
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small update to docs for new commands
2017-09-06 08:52:51 -06:00
4161868bcf
Merge pull request #640 from ohenrich/user-cgdna
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USER-CGDNA - sequence-dependent stacking and h-bonding strength
2017-09-06 08:52:05 -06:00
9ca39c89a6
Merge pull request #639 from rbberger/python_interface_improvements
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Python interface improvements
2017-09-06 08:51:27 -06:00
99791ce01c
Merge pull request #632 from timattox/USER-DPD_kokkos_merge
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Add Kokkos version of the USER-DPD package
2017-09-06 08:50:43 -06:00
0248a7b98e
remove duplicate listing of deleted USER-DPD files from Purge.list
2017-09-06 09:24:05 -05:00
dbc60d949f
Fixed OpenCL compilation issues with __global keywords
2017-09-06 15:08:02 +02:00
fd0fae4847
Langevin thermostat applied only at post_force in rigid-body fixes
2017-09-05 23:40:14 -03:00
cccd6c441c
Conditional late computation added to rigid_nh and rigid_nh_small
2017-09-05 23:27:26 -03:00
d886cc91f3
fix syntax error in fix saed/vtk docs example
...
This addresses the issue reported on github
by @subhammridha closes thus clodes #642
2017-09-05 17:45:56 -04:00
4c5d901e2b
fix stupid typo (too much compiling of fortran codes...)
2017-09-05 16:45:03 -04:00
c8f92c1a61
add a couple deleted files from USER-DPD to Purge.list
2017-09-05 16:42:58 -04:00
dec1d7b2dc
re-indent so that gcc no longer complains about inconsistent indentation
2017-09-05 16:41:19 -04:00
45602e58f9
fix another couple of typos
2017-09-05 12:48:28 -04:00
cd72532fb9
fix typo
2017-09-05 12:47:34 -04:00
b170606052
Merge pull request #620 from amilumas/master
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Temper_NPT
2017-09-05 10:08:55 -06:00
65b295e826
Merge pull request #638 from jdevemy/master
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Mods for extra/special/per/atom and add toluene
2017-09-05 10:05:49 -06:00
89a0bc947f
small update to docs for new commands
2017-09-05 10:04:20 -06:00
c8967a335f
Included hyperlink to package
2017-09-05 11:45:32 +01:00
2105145f55
More minor changes
2017-09-05 11:40:36 +01:00
f7715ab6ce
Added comment about optimised damping coefficient for BD
2017-09-05 11:35:26 +01:00
12fe614ddf
Added sequence-dependent stacking and base-pairing strength
2017-09-05 10:48:38 +01:00
0b5a2e199d
Add way of getting correct ctypes integer type for bigint, tagint, and imageint
2017-09-04 20:01:31 -04:00
09bb687918
Correct indentation
2017-09-04 20:01:04 -04:00
bb3ee752e5
Added optional numpy access to atom data
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The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-09-04 19:59:50 -04:00
6b2d321d18
Add missing globals in library interface
2017-09-04 19:57:02 -04:00
88d54d49b8
Documentation entries for fix_modify bodyforces option
2017-09-01 17:40:49 -03:00
3d614bbc87
Bug fix in multiple fix rigid check
2017-09-01 12:23:48 -03:00
2b9646097c
Merge branch 'master' of github.com:lammps/lammps
2017-09-01 09:16:11 -06:00
f58088ae61
patch 1Sep17
2017-09-01 09:15:37 -06:00
6e945f72f4
Keyword 'bodyforces' added to fix_modify command
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- Applies to classes FixRigid, FixRigidSmall, and FixPOEMS
2017-09-01 00:16:54 -03:00
251bc882cf
put back modify_params() API that was removed in error
2017-08-31 16:25:16 -04:00
f56a345ae9
implement "earlyflag" to select when to compute body torques/forces
2017-08-31 16:15:39 -04:00
76cc545d2a
convert early fix ordering error to warning
2017-08-31 16:14:45 -04:00
397bc225b2
add temper/npt to src/USER-MISC/README
2017-08-31 14:56:43 -04:00
d9d9ba8244
update .gitignore
2017-08-31 14:52:56 -04:00
eba4be18c2
adapt formatting and naming conventions to fully match LAMMPS style. allow rigid and accelerated integrators.
2017-08-31 14:48:30 -04:00
4d2ed30b35
add reference outputs to temper/npt example
2017-08-31 14:13:02 -04:00
f3dda30f8e
fully integrate temper/npt command into manual
2017-08-31 13:53:40 -04:00
d95a5f219e
Remove all thread fences except one in verlet_kokkos
2017-08-31 10:38:36 -06:00
a5b65c1af4
Mods for extra/special/per/atom and add toluene
2017-08-31 15:03:04 +02:00
3e6cdd1400
USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT
2017-08-30 14:58:38 -05:00
dc7f1281b8
USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet
...
The Constant Energy DPD (DPDE) was our primary usage case, so only stubs
for the Constant Temperature case were included in Kokkos code so far.
The non-Kokkos version works fine for Constant Temperature DPD.
2017-08-30 11:01:17 -05:00
27c962dc3b
link cuda in gpu only, remove duplicated incl. dir
2017-08-30 09:45:01 -06:00
