973c230185
Update chunksize
2021-01-05 08:29:47 -07:00
e0f8d01176
Whitespace fix.
2021-01-04 19:33:31 -05:00
80d992a5ac
Replies to PR review: comment and variable name clean-up.
2021-01-04 19:06:03 -05:00
f00ca10b1e
PR-specific whitespace fixes.
2020-12-30 15:35:37 -05:00
5b34d58e48
Removed kokkos_type.h include from pair_snap_kokkos.h
2020-12-30 15:01:56 -05:00
840dd61095
Further optimized algorithm for computing the Wigner U matrices and derivatives thereof. Replaced explicit double within the SNAP kernels with a compile-time "real" type. Optimized GPU compressed neighbor build within SNAP.
2020-12-29 14:23:58 -05:00
427d037747
Merge pull request #2508 from athomps/mliappy3
...
Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
ab5a1f229e
Merge pull request #2538 from akohlmey/next-patch-release
...
Step version strings for the next patch release
2020-12-24 10:30:13 -05:00
ddeae8a3ba
step version string one more time
2020-12-23 20:15:52 -05:00
fb1cc56b2b
Merge pull request #2542 from akohlmey/plumed-update-to-2.7
...
Add support plumed2 library version 2.7.0
2020-12-23 19:06:44 -05:00
41d6648ac9
Merge pull request #2504 from jrgissing/bond/react-add-logic-to-constraints
...
Bond/react: add logic to constraints
2020-12-23 15:39:30 -05:00
8e6b89cc81
fix multiplication issue in shake stats
2020-12-23 15:14:00 -05:00
c6fb9c3836
update supported version test in fix plumed for new version
2020-12-23 15:13:38 -05:00
06d7e5ab02
Merge pull request #2533 from akohlmey/pair-only-suffix
...
Add pair/only option for accelerator styles
2020-12-23 12:30:39 -05:00
9122b18c6f
Updated README files
2020-12-23 10:17:55 -07:00
181ff5298f
Merge pull request #2483 from z-gong/tgnh
...
Temperature-grouped Nose-Hoover thermostat for Drude polarizable model
2020-12-23 11:39:33 -05:00
37063ab61f
Small tweaks
2020-12-23 09:22:27 -07:00
6fd7d584c2
move release date
2020-12-23 01:05:52 -05:00
2962fa561d
Revert comm flags if pair/only is turned off
2020-12-22 21:08:07 -07:00
a02471967b
Tweak DELTA constant
2020-12-22 16:08:21 -07:00
7a934eac37
use constexpr instead of define for better typechecking
2020-12-22 10:40:28 -05:00
ce24d70ccc
Add comments about smaller DELTA in atom_vec_kokkos.cpp
2020-12-22 08:15:51 -07:00
f9dd28dbbe
Merge branch 'master' of github.com:lammps/lammps into kk_roundup
2020-12-22 08:11:57 -07:00
e7fa0a6bac
Changes to MLIAP python
...
- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package
lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
with python lib calls internal to lammps
mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
2020-12-21 11:51:10 -07:00
7c7f13faf5
step version strings for the next LAMMPS release
2020-12-21 10:21:53 -05:00
2e33887d0b
Merge branch 'master' into tgnh
2020-12-20 14:48:49 -05:00
151110f07f
refactor constant vs define in edip pair styles
2020-12-18 22:55:15 -05:00
2022dc0aa9
whitespace fixes
2020-12-18 22:45:26 -05:00
9f206b471e
Merge branch 'master' into collected-small-changes
2020-12-18 22:41:27 -05:00
09028b27d4
Merge pull request #2423 from jtclemm/multi_ishan
...
Extend multi style neighbor lists to finite-sized particles
2020-12-18 22:39:01 -05:00
384376bc51
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
3641428d27
Merge pull request #2502 from jdevemy/master
...
Fix invalid result when dihedral quadratic angle is > pi or < -pi
2020-12-18 14:38:04 -05:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
959f67962d
allow to revert the pair/only setting
2020-12-17 22:59:12 -05:00
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
f6fa564ef2
whitespace
2020-12-17 17:43:04 -05:00
6035c53bb7
Merge branch 'master' into collected-small-changes
2020-12-17 17:41:46 -05:00
79833f9b83
Merge pull request #2521 from rbberger/python_package
...
Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
3e2b004d21
more use of constexpr
2020-12-17 16:01:26 -05:00
2426e6245d
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
a403e209d3
use C++11 constexpr instead of C++98 const.
2020-12-17 13:00:51 -05:00
72f68f3d56
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
511a1a5395
Update comments mentioning lammps.py
2020-12-17 12:13:06 -05:00
47cdafe651
reduce size of executable/library by replacing static const int with enum
2020-12-17 12:06:44 -05:00
527ffa79dc
refactor for clarity
2020-12-17 09:34:56 -05:00
5ddeb45c0a
whitespace
2020-12-17 09:25:54 -05:00
e3c3106795
fix incorrect use of MPI_Gather()
2020-12-17 09:20:38 -05:00
b36363e0fb
Merge pull request #2505 from akohlmey/collected-small-changes
...
Collected small changes
2020-12-16 23:24:07 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
...
Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -05:00
dd8d0f17ed
Merge pull request #2522 from yafshar/kim_improvement
...
Kim improvement
2020-12-16 12:45:30 -05:00
