fbe30ffec6
use MAXBIGINT_DOUBLE which does not overflow when casting back to bigint
2023-02-13 10:56:02 -05:00
e99ec32b4b
enable and apply clang-format
2023-02-13 10:56:02 -05:00
401ac8c4f7
make fallback url function available to plugin compilations
2023-02-13 10:56:01 -05:00
89510e793d
Merge pull request #3643 from akohlmey/feature-release-maintenance-branch
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Update documentation for revised release and branch names
2023-02-10 15:36:25 -05:00
26333c28ab
fix grammar and spelling issues
2023-02-10 11:22:13 -05:00
58a90d613b
update manual for revised release and branch names
2023-02-10 00:50:36 -05:00
c37c752d36
update markdown files for revised branch structure and development workflow
2023-02-09 21:21:51 -05:00
b635465154
Merge pull request #3633 from akohlmey/next_patch_release
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Update versions strings for the next patch release
2023-02-09 00:16:26 -05:00
2ee81bfe1e
Merge pull request #3638 from akohlmey/collected-fixes
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Final fixes for the next patch release
2023-02-08 23:08:16 -05:00
af231a1327
explicitly request parallel compilation with 2 parallel processes on Windows
2023-02-08 21:20:46 -05:00
04bed1a6e0
roll back changes for vec3_scale() and vec3_scaleadd() and use temporary vector
2023-02-08 20:32:47 -05:00
09099dd29f
correct preprocessor logic for non-Linux machines
2023-02-08 16:45:16 -05:00
0ae72ce36d
update for recent doc updates
2023-02-08 16:44:32 -05:00
d7d0bc12af
cosmetic
2023-02-08 15:25:46 -05:00
f67d378230
update comment and architecture name
2023-02-08 14:45:50 -05:00
912f046cd7
recover compilation of tersoff kernels with CUDA
2023-02-08 11:16:46 -05:00
1882dc2e8c
ensure local q pointer is initialized to NULL
2023-02-08 10:24:29 -05:00
30abe68c82
recover kernel failure for tersoff with mixed and single precision
2023-02-08 09:13:04 -05:00
3b4c873beb
another OpenCL bugfix attempt from Trung
2023-02-07 17:31:43 -05:00
d170f83c6d
add experimental Ada CUDA architecture support for conventional make builds.
2023-02-07 13:31:55 -05:00
324a5aa727
Merge remote-tracking branch 'github/develop' into collected-fixes
2023-02-07 10:38:40 -05:00
bde2867251
Make Kokkos configuration compatible with RTX40x0 generation consumer GPUs
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@stanmoore1 is this the correct way add this?
2023-02-07 08:40:04 -05:00
b9981ac51e
update list of KOKKOS supported architectures for Kokkos 3.7.1
2023-02-07 07:18:40 -05:00
d63d918dc5
correct logic
2023-02-06 23:59:24 -05:00
f4974f1518
add download fallback handling
2023-02-06 23:59:15 -05:00
acf7f9184d
fix failing unit tests with OpenCL
2023-02-06 18:40:59 -05:00
2dad11b36d
Merge pull request #3635 from akohlmey/grammar-review
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Review grammar in Developer guide and Howto pages
2023-02-06 14:48:11 -05:00
b501d4226a
Merge branch 'develop' of github.com:srtee/lammps into collected-fixes
2023-02-06 14:45:52 -05:00
fb0af756eb
Merge branch 'patch-1' of github.com:srtee/lammps into collected-fixes
2023-02-06 14:45:32 -05:00
9c2fe48a7b
Update Howto_mdi.rst
2023-02-06 10:55:18 -07:00
83831ca222
Update variable.cpp
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I remembered that I forgot to remove these commented printf() calls.
2023-02-06 10:23:22 -07:00
cd093d94b9
add versionadded tag to "maxtry" option
2023-02-06 11:12:02 -05:00
955004afc5
Align fix_controller.cpp with documentation
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Documentation for `fix controller` says that the first calculation of error contributes to the integral term (in equation 2, at $n = 1$). Either the code should be changed to reflect this, or the documentation should be changed to reflect what the code currently does (i.e. start from $n = 2$ in the finite-difference integral term).
2023-02-06 15:42:41 +10:00
fb5c0a4c87
Correct typos and clarify fix_controller.rst
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Fixes some typos and adds math expression c_0 for the initial control variable value; removes the "E-hat" term from equations (which doesn't appear elsewhere in the support doc or the source code)
2023-02-06 15:34:58 +10:00
3955bc8bfe
revise a chunk of Howto pages with the help of languagetool.org
2023-02-05 18:09:36 -05:00
0885edc154
re-enable new neighbor lists with CUDA 12.0 and later
2023-02-05 03:02:19 -05:00
d1550bf9f6
starting grammar, punctuation, and spelling review for developer info sections
2023-02-04 22:00:35 -05:00
5ace12e3ef
nullify freed pointers in list of dump data
2023-02-03 20:35:47 -05:00
6707ab6182
avoid illegal memory access in destructor after variables have been deleted
2023-02-03 20:23:41 -05:00
a0a7e76cc3
Merge pull request #3623 from ndtrung81/kokkos-dipole-lj-expand
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Adding the kokkos variants for lj/cut/dipole/cut and lj/expand/coul/long
2023-02-03 13:52:47 -05:00
e28ff8a8aa
Fix bug in full logic
2023-02-03 09:59:24 -07:00
9520be6aae
update versions strings for the next feature release
2023-02-03 11:39:50 -05:00
afdc500379
Small tweaks
2023-02-03 09:27:15 -07:00
1f9aaa345f
Add logic for full list
2023-02-03 09:21:30 -07:00
7fbb6095c6
Merge pull request #3614 from evoyiatzis/master
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Extending the C library and the python interface
2023-02-03 11:02:40 -05:00
0823117ec5
Corrected per-atom energy and stress tally, removed the redundant kernel in lj/cut/dipole/cut/kk
2023-02-03 09:57:17 -06:00
8994633dab
fix broken link
2023-02-02 23:25:57 -05:00
c8f0ca4556
Merge pull request #3631 from stanmoore1/kk_overlap
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Disable Kokkos GPU <--> CPU overlap when using pair hybrid with non-K…
2023-02-02 22:23:04 -05:00
f717debbd4
use same main() function as with c-library interface.
2023-02-02 21:16:20 -05:00
8a0e9f6018
add tests for gathering angles, dihedrals, impropers from fortran
2023-02-02 20:58:47 -05:00
