|
|
6ae0715650
|
Merge pull request #3976 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2023-11-18 00:03:37 -05:00 |
|
|
|
5223f2dfb4
|
Merge remote-tracking branch 'akohlmey/numerial_propagation' into collected-small-fixes
|
2023-11-17 08:10:13 -05:00 |
|
|
|
ab183eb6e6
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2023-11-17 08:09:58 -05:00 |
|
|
|
9a432341f9
|
Merge pull request #3970 from Yi-FanLi/numerial_propagation
fix pimd/langevin: add support for plain integrators without normal mode transformation
|
2023-11-17 08:08:33 -05:00 |
|
|
|
a4da55942a
|
check if creating unix domain socket failed
|
2023-11-17 03:16:27 -05:00 |
|
|
|
e59a665943
|
add tests for immediate variables
|
2023-11-17 03:00:16 -05:00 |
|
|
|
ea8234a875
|
treat immediate variables like equal style also for evaluating references to computes and fixes
|
2023-11-16 22:08:00 -05:00 |
|
|
|
752088c410
|
Merge pull request #3975 from jibril-b-coulibaly/small_changes
correct typo and link in body particles doc
|
2023-11-16 21:16:22 -05:00 |
|
|
|
d739faf971
|
disable if constexpr for all Intel compilers
|
2023-11-16 21:14:55 -05:00 |
|
|
|
ddd5cc1a73
|
avoid segfault on command errors in force style unit tests and print error mesage instead
|
2023-11-16 17:53:12 -05:00 |
|
|
|
ac5f28719b
|
explicitly include if constexpr only when C++17 or later is selected
|
2023-11-16 17:52:58 -05:00 |
|
|
|
44b126a87d
|
correct typo and link in body particles doc
|
2023-11-16 10:35:02 -07:00 |
|
|
|
ba1c848f43
|
Merge branch 'develop' into numerial_propagation
|
2023-11-16 12:01:11 -05:00 |
|
|
|
7f2a6b1a85
|
update h2 fix pimd/langevin example
|
2023-11-16 12:00:29 -05:00 |
|
|
|
1f509d900e
|
make output more consistent with other LAMMPS code
|
2023-11-16 11:57:33 -05:00 |
|
|
|
3664eaf12f
|
Merge pull request #3973 from stanmoore1/kk_min
Bugfixes for Kokkos minimize
|
2023-11-16 08:46:22 -05:00 |
|
|
|
d31c3abbd4
|
Merge pull request #3971 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2023-11-15 17:08:30 -05:00 |
|
|
|
b326572916
|
flag input errors
|
2023-11-15 09:49:58 -05:00 |
|
|
|
aec2266064
|
fix typo
|
2023-11-15 09:43:02 -05:00 |
|
|
|
aa8f9e956f
|
Merge branch 'develop' into collected-small-fixes
|
2023-11-15 08:32:06 -05:00 |
|
|
|
bcfbea9903
|
throw error for illegal replication values
|
2023-11-15 08:03:15 -05:00 |
|
|
|
5e4761d631
|
Merge pull request #3724 from lammps/fix-rigid-enforce2d
Enable fix rigid to support 2d enforcement internally
|
2023-11-15 07:08:38 -05:00 |
|
|
|
e6485002ad
|
Avoid integer division
|
2023-11-13 15:08:49 -07:00 |
|
|
|
d88ffeea3f
|
Need force_clear for atom_vec_spin_kokkos
|
2023-11-13 14:58:48 -07:00 |
|
|
|
bc6031cd24
|
Fix bug in Kokkos minimize + fix deform
|
2023-11-13 14:53:45 -07:00 |
|
|
|
443f0666b7
|
refactor some more temperature/pressure/pe compute lookups
|
2023-11-12 16:12:16 -05:00 |
|
|
|
3390a11312
|
improve error detection and messages
|
2023-11-12 10:04:04 -05:00 |
|
|
|
be6fcaa77f
|
modernize
|
2023-11-12 04:58:24 -05:00 |
|
|
|
e6524b59fa
|
only check significant chunk of the words
|
2023-11-12 04:43:17 -05:00 |
|
|
|
be02ef3a53
|
fix broken link
|
2023-11-12 04:43:17 -05:00 |
|
|
|
0f375715db
|
modernize
|
2023-11-11 13:27:44 -05:00 |
|
|
|
649aad3877
|
modernize
|
2023-11-11 11:28:40 -05:00 |
|
|
|
7a425475e0
|
get rid of redundant class members
|
2023-11-11 10:27:28 -05:00 |
|
|
|
27d0d98e80
|
Merge pull request #4 from akohlmey/numerial_propagation
|
2023-11-11 06:21:59 -05:00 |
|
|
|
9ef1b2d64d
|
apply clang-format
|
2023-11-11 06:20:55 -05:00 |
|
|
|
6850aacc55
|
doc tweaks
|
2023-11-11 06:09:15 -05:00 |
|
|
|
ca7242bf41
|
Merge branch 'develop' into numerial_propagation
|
2023-11-11 06:05:22 -05:00 |
|
|
|
3d14e2e0e2
|
whitespace
|
2023-11-11 06:05:07 -05:00 |
|
|
|
2e43bb0865
|
correct usage of virtual and override for rigid fixes and OpenMP versions
|
2023-11-11 05:56:06 -05:00 |
|
|
|
9a65bd4e3b
|
update document for method=pimd
|
2023-11-11 04:10:31 -05:00 |
|
|
|
4ef27552c4
|
fix spring_force()'s position
|
2023-11-11 03:10:00 -05:00 |
|
|
|
ae05e35017
|
Merge branch 'develop' into fix-rigid-enforce2d
|
2023-11-11 02:21:25 -05:00 |
|
|
|
781eadc9c3
|
Merge pull request #3950 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2023-11-11 02:06:54 -05:00 |
|
|
|
ba32afc06e
|
fix spring_energy
|
2023-11-11 01:45:36 -05:00 |
|
|
|
98a0f43c9b
|
add spring_force function
|
2023-11-11 01:04:13 -05:00 |
|
|
|
6393519419
|
q_step function
|
2023-11-10 16:07:00 -05:00 |
|
|
|
beea2a6ee1
|
Merge branch 'develop' into collected-small-fixes
|
2023-11-10 10:57:08 -05:00 |
|
|
|
23ae4a34b3
|
Merge pull request #3958 from jrgissing/fix_deposit-var-keyword
Fix deposit var keyword
|
2023-11-10 10:56:21 -05:00 |
|
|
|
41a3115801
|
Merge pull request #3966 from yury-lysogorskiy/patch-2
[BUGFIX] Update pair_pace_extrapolation.cpp
|
2023-11-10 10:49:40 -05:00 |
|
|
|
6dca6471a3
|
Merge pull request #3968 from rbberger/fix_wrong_argv_bugs
Bugfix: Correctly build argv with nullptr at the end
|
2023-11-10 10:48:18 -05:00 |
|
