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
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
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
2dd202cc76
USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp
2017-08-30 10:34:09 -05:00
f2d8c37f27
Rename SSA specific debug #ifdef to DEBUG_SSA_PAIR_CT
2017-08-30 10:24:29 -05:00
a4a45f1d9c
Remove unnecessary check in npair_kokkos
2017-08-29 17:25:13 -06:00
f57d194920
Add files via upload
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documentation for temper/npt
2017-08-29 10:40:37 -04:00
34b3fc2157
Fix GPU CMake compilation
2017-08-29 01:20:34 -04:00
098861375b
SOVERSION not needed for STATIC libs
2017-08-28 16:18:58 -06:00
19b77857dc
fix Fortran flags for MEAM
2017-08-28 14:59:01 -06:00
bd9dc4886d
cmake: README is markdown
2017-08-28 14:27:12 -06:00
9207f6540e
fix liblammps install
2017-08-28 14:11:21 -06:00
736e063971
Merge branch 'master' ( 21893539cb Aug 25) into USER-DPD_kokkos_merge
...
Resolved conflicts in src/KOKKOS/npair_kokkos.cpp
2017-08-28 14:46:50 -05:00
62928a1637
make GPU flags local to libgpu
2017-08-28 13:24:41 -06:00
c8dfe0c3de
drop BUILD_SHARED_PKG_LIBS and make all pkglibs static
2017-08-28 13:17:27 -06:00
6a4bbddb3b
Add files via upload
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data file for example
2017-08-28 14:56:37 -04:00
2add18e013
Create in.temper_npt
...
example for temper/npt
2017-08-28 14:55:43 -04:00
d0efd3a422
Add files via upload
...
Updated command to temper/npt instead of temper_npt
2017-08-28 14:48:00 -04:00
f47cc0aab5
simpilfy pkg lib build
2017-08-27 18:55:28 -06:00
57872c8b60
drop INSTALL_LIB option
2017-08-27 18:42:32 -06:00
4bff008777
enable PIC globally
2017-08-27 18:40:55 -06:00
153c771a6d
Use PIC in mpi_stubs when BUILD_SHARED_LIBS=on
2017-08-27 17:27:43 -04:00
313b8bc2fa
build lib/gpu as a library
2017-08-27 17:00:56 -04:00
5308ee67fa
fix shared build and mscg install
2017-08-27 13:45:48 -06:00
c196025ea9
make molfile less special
2017-08-27 12:23:30 -06:00
bc11868986
cmake: fixed a typo
2017-08-27 12:13:35 -06:00
e4415735f2
check for '-fno-second-underscore'
2017-08-27 12:10:46 -06:00
98f27162ba
make libmpi_stubs
2017-08-27 11:37:57 -06:00
bdc117bf10
cmake: convert mscg into a lib
2017-08-27 07:15:00 -06:00
b7ec720f91
link QUIP against LAPACK_LIB too
2017-08-27 07:13:55 -06:00
47f16c0d70
cmake: move shared libs install warning in one place
2017-08-27 07:06:08 -06:00
76926b7fcf
Compile linalg as library and track link dependencies for correct link order
2017-08-27 03:54:40 -04:00
67ae2719a8
Simplify lib build by using target_include_directories
2017-08-27 03:04:32 -04:00
21893539cb
Merge pull request #633 from lammps/doc-user-meso
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tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:41:00 -06:00
dd101db79c
Merge pull request #582 from stanmoore1/kk_changes
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Fixing execution space issues in KOKKOS package
2017-08-25 17:06:26 -06:00
81ba181349
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:04:36 -06:00
e52a28f8af
Update docs for Kokkos version of USER-DPD package
2017-08-25 16:20:42 -06:00
