1316e93eb2
Merge pull request #1870 from stanmoore1/kk_2.99
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Update Kokkos library to v3.0
2020-03-30 13:35:48 -04:00
5a88db838d
Merge pull request #1946 from yafshar/kim-property
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Add new kim_property command
2020-03-27 20:58:52 -04:00
6de66b1140
fix whitespace issues
2020-03-27 19:12:10 -04:00
ad029f567f
Merge pull request #1965 from martok/meamc-docs
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MEAM/C: Improve documentation, error messages
2020-03-27 18:54:07 -04:00
c49310721c
Hide secret styles
2020-03-27 17:23:09 -04:00
686a2c7a43
Support host execution
2020-03-27 15:19:40 -06:00
3b1244831e
Add Python::has_minimum_version
2020-03-27 16:28:43 -04:00
1861c0f8ec
Fix deprecated Kokkos code issue
2020-03-27 12:20:13 -06:00
e809bf6566
Fix merge issue
2020-03-27 11:08:20 -06:00
f7cfaec57d
Fix team_size issue in comm_kokkos
2020-03-27 10:18:33 -06:00
758c812306
Allow query of available styles from lib interface
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Adds the following new library functions:
- lammps_has_style()
- lammps_style_count()
- lammps_stlye_name()
The Info class now also has the following member functions:
- Info::has_style()
- Info::get_available_styles()
2020-03-26 22:45:18 -04:00
6b6dd07414
Fix runtime issues with pair_exp6_rx_kokkos
2020-03-26 17:12:08 -06:00
7a5f73137a
Fix runtime issues with Kokkos vatom
2020-03-26 16:21:06 -06:00
b54697efb8
Fix runtime issue in atom_vec_sphere_kokko
2020-03-26 15:56:58 -06:00
5c0f027464
Fix team_size issue in comm_kokkos
2020-03-26 15:32:45 -06:00
f6a107c448
Fix team_size issues in pair_snap_kokkos
2020-03-26 15:29:01 -06:00
8456f3f2ec
MEAM/C: refactor file reading with MPI, scope locals accordingly
2020-03-26 17:20:23 +01:00
9e0e046eb2
MEAM/C: improve error messages and documentation
2020-03-26 17:20:23 +01:00
36b826348b
Fix compile issues with Kokkos
2020-03-25 16:12:37 -06:00
0252d8c210
Fix compile for UVM
2020-03-25 13:58:20 -06:00
e298978da0
Change Kokkos::Impl to std namespace
2020-03-25 13:58:12 -06:00
1e7e9369da
Fix runtime error in Kokkos package
2020-03-25 13:56:07 -06:00
4eebcdfc0d
Fix runtime issue in Kokkos
2020-03-25 13:55:51 -06:00
7a09636f9a
Fix compile issue in pair_kokkos.h
2020-03-25 13:55:40 -06:00
299f79c919
Remove deprecated Kokkos code
2020-03-25 13:55:31 -06:00
1192845ad5
avoid segmentation faults in universe/uloop variable increment
2020-03-25 08:19:24 -04:00
398c030925
whitespace cleanup
2020-03-25 06:52:37 -04:00
3704d90efb
Merge branch 'master' into collected-small-fixes
2020-03-25 06:50:11 -04:00
91c1ae8077
Merge pull request #1962 from rbberger/small_fixes
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Small fixes
2020-03-25 06:47:28 -04:00
5fa99cb072
Comment cleanup
2020-03-23 21:33:11 -06:00
387c2d0507
Cleaned up comment.
2020-03-23 23:31:12 -04:00
36095bbfdf
Tweak comment
2020-03-23 21:15:00 -06:00
bcfc606efb
SNAP optimizations, kernel fusion, large reduction of memory usage on the GPU, misc. performance optimizations.
2020-03-23 13:20:56 -07:00
6e1f18961c
Convert characters to UTF-8
2020-03-23 09:42:46 -04:00
e1f01d3e65
use consistent naming for c++11 style kspace thread
2020-03-22 21:14:26 -04:00
f560cd6dd5
make certain, the molecular flag is always initialized
2020-03-21 01:08:09 -04:00
54c2381632
Merge pull request #1947 from akohlmey/next_lammps_version
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Step version string for next patch release
2020-03-19 18:57:27 -04:00
42cff9270c
Merge branch 'master' into restart-consistency
2020-03-19 05:32:45 -04:00
b40bc3993d
Merge branch 'master' into restart-consistency
2020-03-19 00:54:04 -04:00
1fd956a696
fix bug when allocating and freeing newly added data structures
2020-03-19 00:51:14 -04:00
9825cd2569
silence compiler warnings
2020-03-19 00:50:30 -04:00
f589cdb8c6
Merge branch 'master' into collected-small-changes
2020-03-19 00:29:08 -04:00
17dd794514
Merge pull request #1891 from charlessievers/fix_numerical_differentiation
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New fix to compute properties by numerical differences
2020-03-18 23:31:18 -04:00
78a2f86235
whitespace fixes
2020-03-18 23:13:19 -04:00
71582c99ca
rearrange pointer variables to a more logical location, quell compiler warning and initialize all pointer
2020-03-18 22:51:16 -04:00
2714fad178
Merge branch 'master' into collected-small-changes
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# Conflicts:
# doc/src/Build_development.rst
2020-03-18 20:59:16 -04:00
164bf1b60e
Merge pull request #1883 from evoyiatzis/master
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Coulomb pair style with smeared out charges (coul/slater)
2020-03-18 20:52:47 -04:00
2b39c9968f
Merge pull request #1913 from jrgissing/molecule_template_moleculeIDs
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Molecule template: molecule-IDs and fragments
2020-03-18 20:31:29 -04:00
3e36acc533
Merge branch 'master' into restart-consistency
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# Conflicts:
# doc/src/fix_halt.rst
2020-03-18 20:30:00 -04:00
d1388b4ea8
Merge pull request #1941 from e-kwsm/typo
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Fix typos in comments and output.
2020-03-18 20:24:06 -04:00
