af993c9518
benchmark test on tersoff shift
2021-01-05 11:53:44 +02:00
6bdf427522
add unit tests for tersoff pair styles used with shift keyword
2021-01-04 23:13:38 -05:00
2e0ae2c810
whitespace
2021-01-04 23:03:56 -05:00
7ca7dfe179
add check to error out if an accelerated variant is used that does not support the shift flag
2021-01-04 23:03:40 -05:00
612d49d69d
update docs a bit more
2021-01-04 23:02:17 -05:00
47b4504917
Merge branch 'master' into tersoff-shift
2021-01-04 22:19:59 -05:00
dd69e26cb5
Added clarification of threebody typing of R
2021-01-02 19:51:23 -07:00
0eb3c01eb8
Added false positives
2021-01-02 17:14:17 -07:00
15a599102d
Updated doc pages
2021-01-02 17:02:38 -07:00
068e26e0a0
Cleaned up the examples, added loop geom to velocity initializations
2020-12-31 21:22:24 -07:00
6688e2fd6e
Changed if( to if (
2020-12-31 19:01:35 -07:00
23866d9a6f
Restored correctness for USER-OMP mod, mod/c, and zbl variants
2020-12-29 20:59:51 -07:00
c3cceeeeb0
Restored correctness for USER-OMP
2020-12-29 20:18:58 -07:00
3e6bd3ef32
Propagated changes in PairTersoff to tersoff/mod and tersoff/mod/c
2020-12-29 12:54:29 -07:00
427d037747
Merge pull request #2508 from athomps/mliappy3
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Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
2e623ff0a5
Rearranged force calc to move shift-dependence out of low-level code
2020-12-28 20:00:18 -07:00
5dc868ec30
whitespace
2020-12-28 09:37:13 -05:00
a38223411f
parse the shift option only for basic tersoff class
2020-12-25 15:40:52 +02:00
0a4bee5cd9
parse the shift option only for basic tersoff class and reject for others
2020-12-25 15:20:02 +02:00
ab5a1f229e
Merge pull request #2538 from akohlmey/next-patch-release
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Step version strings for the next patch release
2020-12-24 10:30:13 -05:00
9b6ba42c19
revise the doc of Tersoff potential accordingly
2020-12-24 16:45:22 +02:00
7b4d4e41b8
merge tersoff/shift as an option of orginal Tersoff Potential
2020-12-24 16:26:36 +02:00
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
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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
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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
78a20a988e
add support for plumed version 2.7.0 and make it default
2020-12-23 14:23:39 -05:00
780c31c5f7
Updated PyTorch ReLU example to latest
2020-12-23 12:22:44 -07:00
06d7e5ab02
Merge pull request #2533 from akohlmey/pair-only-suffix
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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
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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
ddfa5c3e87
document pair/only keyword to package command
2020-12-23 10:09:54 -05:00
5aed28359b
Merge pull request #2539 from lammps/doc-developer-notes
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new Developer_notes doc page
2020-12-23 09:32:35 -05:00
6fd7d584c2
move release date
2020-12-23 01:05:52 -05:00
acd48f7553
Merge pull request #2517 from stanmoore1/kk_roundup
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Fix Kokkos performance regression for small systems
2020-12-23 01:04:08 -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
6dc18d4ff2
Merge pull request #2 from lubbersnick/mliappy3
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switch setuptools back to distutils
2020-12-22 10:56:50 -07:00
cf3ae8cdd2
switch setuptools back to distutils
2020-12-22 09:59:50 -07:00
7a934eac37
use constexpr instead of define for better typechecking
2020-12-22 10:40:28 -05:00
d07cf22ac5
use parsed-literal sections to reduce spellchecking variable names
2020-12-22 10:25:40 -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
75eadabaf0
change ordering of sub sections
2020-12-22 08:02:28 -07:00
a1c5ed93ab
new Developer_notes doc page
2020-12-21 17:13:32 -07:00
d46fb3cc96
Merge pull request #1 from lubbersnick/mliappy3
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Changes to MLIAP python
2020-12-21 15:50:06 -07:00
e7fa0a6bac
Changes to MLIAP python
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- 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
