c53e53d701
must set suffix variable only when suffixflag is true
2022-06-13 17:47:20 -04:00
33f4bb525b
remove redundant condition
2022-06-13 17:43:40 -04:00
ed702aab05
update for renamed style names
2022-06-10 13:00:36 -04:00
82185046ae
Merge pull request #3293 from stanmoore1/compute_ave_sphere_atom
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Fix issues in compute ave/sphere/atom
2022-06-10 12:57:35 -04:00
ac48852b2d
edits to 1st paragraph of description
2022-06-10 08:30:23 -06:00
495418158a
Clarify doc page
2022-06-09 15:51:31 -06:00
5d7b1f3ebb
fix small issues
2022-06-09 15:36:17 -06:00
80727e47f4
Add attribution
2022-06-09 15:31:48 -06:00
9be6e2a064
Use COM velocity
2022-06-09 15:29:40 -06:00
7f1e76b7a5
Don't compute count twice
2022-06-09 14:53:44 -06:00
174219383a
Merge pull request #3290 from akohlmey/collected-small-changes
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Collected small bugfixes and changes and plugin building improvements
2022-06-08 20:13:22 -04:00
1acfb78b3a
Merge pull request #3295 from stanmoore1/kk_reax_tagint
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Fix int32 overflow in Kokkos ReaxFF
2022-06-08 18:29:59 -04:00
483396c757
Merge branch 'collected-small-changes' of https://github.com/akohlmey/lammps into collected-small-changes
2022-06-08 18:06:59 -04:00
68a9db0950
fix typos
2022-06-08 17:07:08 -04:00
5fca9f4d1f
update mathjax version with bugfix release
2022-06-08 17:04:26 -04:00
b6e0d76123
fix some docs formatting issues
2022-06-08 12:47:30 -04:00
7769a8e0de
update ROCm to version 5.1.3 consistently
2022-06-08 12:18:17 -04:00
55fdb7f12a
update GPU container definitions for CUDA 11.7 and singularity -> apptainer
2022-06-08 08:19:54 -04:00
42694ba640
reduce warnings when compiling with KOKKOS
2022-06-07 19:39:36 -04:00
d7680dd785
Fix int32 overflow in Kokkos ReaxFF
2022-06-07 10:11:39 -06:00
96b5a706da
apply clang-format
2022-06-06 21:39:10 -04:00
67d367e714
Fix copy/paste bug
2022-06-06 15:28:40 -07:00
7e77b61042
simplify
2022-06-06 15:23:03 -07:00
5c68fe6e81
Fix issues in compute ave/sphere/atom
2022-06-06 15:15:47 -07:00
8f773be2d6
must open files for xtc dump in binary mode
2022-06-06 15:01:25 -04:00
dcbc5256fa
additional OpenMP suppressions for newer GCC
2022-06-05 12:37:03 -04:00
b338781f88
cosmetic
2022-06-05 06:52:15 -04:00
b0d2cc3052
we can build a plugin instead
2022-06-04 19:23:32 -04:00
3af9546b94
provide README files with pointers to the developer info for plugins
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also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
2022-06-04 11:49:33 -04:00
a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
3beb071d38
make plugin compilation settings with MSVC consistent and more compile specific
2022-06-04 05:15:14 -04:00
0dc486c90b
fix bug introduced during stringification
2022-06-04 05:00:28 -04:00
fa9ad10bc1
add missing line to read_data docs about atom style dielectric
2022-06-04 05:00:12 -04:00
25c74652e3
remove bogus tags
2022-06-04 04:25:13 -04:00
587438eb30
fix typo in read_data add merge example
2022-06-03 09:14:34 -04:00
7c4d77f776
tweak epsilon for portability
2022-06-03 07:36:25 -04:00
f9b5679c00
remove unused function arguments
2022-06-03 07:16:19 -04:00
f68247ad6a
add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers
2022-06-03 05:10:00 -04:00
ceb9466172
Merge pull request #3283 from akohlmey/next_patch_release
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Step version strings for next patch release
2022-06-02 21:22:16 -04:00
2da61d69a1
Merge pull request #3289 from akohlmey/collected-small-changes
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A few last minutes updates and fixes for the next patch release
2022-06-02 20:16:39 -04:00
31f7798720
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
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ML_PACE package hybrid support and small updates
2022-06-02 19:27:53 -04:00
aad4d093b8
correctly handle the situation that the build folder may have multiple libs downloaded
2022-06-02 18:18:32 -04:00
ad97d18ac7
Merge pull request #3286 from Colvars/update-colvars-lepton
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Update Colvars to 2022-05-24 and copy of Lepton library
2022-06-02 18:09:05 -04:00
4913c72795
Merge pull request #3288 from olavgal/clean_stress_cartesian
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Clean stress cartesian
2022-06-02 17:19:19 -04:00
2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
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- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
260a5f4d52
update false positives
2022-06-02 14:39:08 -04:00
90add188cb
Merge pull request #3279 from schererc/develop
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Addition of two new MANYBODY pair styles (sw/angle/table and threebody/table)
2022-06-02 14:24:44 -04:00
9d252fe0d2
remove error docs and apply clang-format
2022-06-02 12:57:45 -04:00
a74f64a737
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
fc468accf5
clang-format and removed more unused variables
2022-06-02 18:34:48 +02:00
