6fd8b2b177
Merge pull request #3122 from akohlmey/maintenance-2021-09-29
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Third round of maintenance fixes for the stable release
2022-03-24 14:20:52 -04:00
6edaf42b3d
fix temperature initialization bug in KOKKOS nose-hoover code
2022-03-24 11:44:24 -04:00
79c047487d
fix parallel execution bug for shell command
2022-03-24 07:38:44 -04:00
ac5acb9abf
update threebody example
2022-03-24 07:31:02 -04:00
87fbbd3b13
small kokkos fixes from upstream
2022-03-24 07:18:24 -04:00
8ac0ec6473
Changes needed to compile LAMMPS with latest Kokkos develop
2022-03-24 06:09:03 -04:00
8acba74c4d
correct input to load potential file from local folder
2022-03-22 22:32:39 -04:00
34bcbdf41d
update extep potential file
2022-03-22 22:31:48 -04:00
d519ca0213
add missing reaxff files to purge list
2022-03-21 14:34:14 -04:00
a392e8dc09
accept infile with 0 lines, so we can create a template from the restart
2022-03-21 00:33:40 -04:00
a4d4f77bc2
run setup_bodies_dynamic() before processing infile in case that is not resetting all data
2022-03-21 00:32:49 -04:00
83a8f72d83
fix off-by-one bug when writing restart files for rigid bodies
2022-03-20 19:14:13 -04:00
3c54b56cfe
update overlooked date stamp
2022-03-19 21:00:14 -04:00
ff1a08f148
fixes to CMake build for ML-QUIP package from upstream
2022-03-17 18:07:12 -04:00
5a53b0fc03
import python3 compatibility changes to tools/python from upstream
2022-03-16 13:24:53 -04:00
e550600ebe
Error fixed. Epsilon and sigma must also be symmetric
2022-03-16 09:09:52 -04:00
7cb13be52a
fix bug where it was not possible to use an absolute path for write_coeff
2022-03-16 09:08:47 -04:00
ab56d7ecd7
augment cmake library search path to include the CUDA stubs library folder
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this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
2022-03-10 23:02:57 -05:00
bd6ac3ee6d
for 2d systems, rigid bodies always have a moment of inertia and no DOFs need to be subtracted
2022-03-02 16:41:35 -05:00
27ca0a8f41
trigger building an "intel" style neighbor list so that buffers are allocated
2022-02-27 14:50:48 -05:00
f688b9b6b5
use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
2022-02-27 12:25:32 -05:00
16c61b3cc0
add support for plumed 2.6.5, 2.6.6, 2.7.3, 2.7.4, and 2.8.0 (default 2.7.4)
2022-02-25 16:37:00 -05:00
fb480f22fc
make cythonize detection compatible with /bin/dash on ubunutu
2022-02-24 21:24:04 -05:00
d0507559a4
when updating ML-IAP due to adding/removing PYTHON we need to delete and re-add cythonize support
2022-02-24 20:40:55 -05:00
58eb331b08
Python 3 compatibility for log commands in tools/python
2022-02-23 10:22:29 -05:00
c68015ca87
Bug fix for Intel package skip lists with multiple runs.
2022-02-18 05:11:34 -05:00
583c22d6e0
update tools/eam_database from upstream
2022-02-16 11:46:11 -05:00
58a4694d92
Remove incorrect error check in ReaxFF
2022-02-11 16:19:00 -05:00
97cf345528
don't allow exceptions to "escape" a destructor
2022-02-10 21:13:26 -05:00
0658abbdd4
silence possible warnings about missing files on "make clean-all"
2022-02-10 21:10:34 -05:00
72026a58bf
make certain that "offset" is always initialized
2022-02-10 21:05:12 -05:00
7152231a10
plug memory leak
2022-02-10 20:56:51 -05:00
8fe8a667b6
update create.f with changes from NIST database
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also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
2022-02-10 20:45:16 -05:00
560c543e69
add extra communication of special neighbors when using angle constraints
2022-02-10 20:44:39 -05:00
c5e6650924
import bugfixes for crashes and memory leaks in MSM kspace style from develop
2022-02-10 20:36:35 -05:00
10373ea5c9
avoid failures with "most" presets
2022-02-10 20:11:00 -05:00
992b1cf582
label as update #3
2022-01-25 07:42:00 -05:00
1505f3de06
fix tag caching issue in INTEL package
2022-01-25 07:41:37 -05:00
566efe04f2
always fall back to using the .so extension if available in the LAMMPS module folder
2022-01-19 10:12:50 -05:00
7586adbb6a
Merge pull request #3029 from akohlmey/maintenance-2021-09-29
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Second round of maintenance fixes for the stable release
2022-01-06 19:58:51 -05:00
69d6ddccc5
create missing de,df table elements from linear extrapolation
2022-01-05 15:34:30 -05:00
5ae496dcef
backport array dimension bugfix for NETCDF package in simplified form
2022-01-03 19:55:23 -05:00
bc5d742623
explain that the computed force in python pair is force/r same as in Pair:single()
2022-01-03 10:12:38 -05:00
882e699163
Incorporate bugfixes from issue #3074 , a few additional cleanups
2022-01-03 10:11:18 -05:00
9c725d79d6
correct code example for current code
2022-01-01 16:42:28 -05:00
79fbf437a3
correct format string for Error::one()
2021-12-29 16:19:10 -05:00
d130aa4289
address segfault issue with fix nve/gpu when group is not "all"
2021-12-29 14:06:52 -05:00
5d8b83a251
backport GPU package build system updates from upstream
2021-12-27 20:30:43 -05:00
5a2548a83d
have internal fix/compute ids include the fix id for fix reaxff/species
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this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
2021-12-23 11:36:28 -05:00
a85b310e1f
add missing fclose()
2021-12-23 11:28:24 -05:00
