|
|
fe7b489149
|
Merge pull request #3550 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2022-12-13 18:26:28 -05:00 |
|
|
|
dd7a39b702
|
add missing entry to table
|
2022-12-13 09:22:02 -05:00 |
|
|
|
62a1cf5a84
|
provide backward compatible URLs to reduce 404 errors on www.lammps.org
|
2022-12-13 05:28:28 -05:00 |
|
|
|
4458c36676
|
some more dead code removed that was detected by clang 15
|
2022-12-12 09:45:55 -05:00 |
|
|
|
79ab63a33c
|
a few more IWYU updates
|
2022-12-12 09:45:29 -05:00 |
|
|
|
ebcb702e95
|
remove dead code detected by clang 15
|
2022-12-12 07:07:06 -05:00 |
|
|
|
b30ce3ff32
|
next round of IWYU updates
|
2022-12-12 01:07:46 -05:00 |
|
|
|
01a54723d7
|
more iwyu updates
|
2022-12-11 23:40:31 -05:00 |
|
|
|
302bec9de4
|
stay compatible with older C++ compilers
|
2022-12-11 22:58:54 -05:00 |
|
|
|
a3c0be875e
|
include-what-you-use updates
|
2022-12-11 22:46:54 -05:00 |
|
|
|
e0792d3a62
|
apply code changes suggested by clang-tidy
|
2022-12-11 18:44:50 -05:00 |
|
|
|
9beb64236e
|
skip gather_bonds test when atom style full is no available
|
2022-12-11 17:50:47 -05:00 |
|
|
|
2f84eac5c5
|
add c wrapper to allow testing fortran interface w/o fortran MPI libs
|
2022-12-11 17:50:03 -05:00 |
|
|
|
aed6eb0947
|
fix typo
|
2022-12-10 09:59:49 -05:00 |
|
|
|
2421f9098c
|
Merge pull request #3517 from akohlmey/document-style-flags
Provide more and updated details about implementing new styles in LAMMPS
|
2022-12-10 09:59:01 -05:00 |
|
|
|
07bb7b3195
|
fix up kim unit tests broken by recent changes
|
2022-12-09 19:56:45 -05:00 |
|
|
|
4a18561005
|
Merge pull request #3552 from lammps/kk_min_bug
Fix bug in Kokkos minimize on GPUs
|
2022-12-09 19:30:53 -05:00 |
|
|
|
34f44daef5
|
some small programming style updates
|
2022-12-09 16:56:50 -05:00 |
|
|
|
b0accb4ebf
|
replace atoi() with suitable utility functions
|
2022-12-09 16:56:17 -05:00 |
|
|
|
f24cb96517
|
use utils::numeric() instead of atof(), improve error messages
|
2022-12-09 16:29:32 -05:00 |
|
|
|
5e2a8beb4a
|
Fix bug in Kokkos minimize on GPUs
|
2022-12-09 14:28:26 -07:00 |
|
|
|
f6d6e1ef01
|
remove workaround that is no longer needed
|
2022-12-09 16:23:10 -05:00 |
|
|
|
3ab2651851
|
must add const attribute to method
|
2022-12-09 00:41:23 -05:00 |
|
|
|
4aaf003fb1
|
fix minor issues reported by coverity scan, re-apply clang-format
|
2022-12-08 23:59:42 -05:00 |
|
|
|
f0244255ff
|
improve warning message
|
2022-12-08 13:35:41 -05:00 |
|
|
|
34449fc47c
|
fix typo and reformat
|
2022-12-07 20:41:33 -05:00 |
|
|
|
4a92316cf2
|
improve error message
|
2022-12-07 15:02:59 -05:00 |
|
|
|
739537930d
|
use utils::numeric() instead of atof and improve error messages in QEQ package
|
2022-12-07 13:35:57 -05:00 |
|
|
|
92e6c6ea9d
|
avoid 32-bit integer overflow for memory allocation
|
2022-12-07 13:35:52 -05:00 |
|
|
|
213a2a21ea
|
Merge pull request #3548 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2022-12-06 20:13:19 -05:00 |
|
|
|
77cbd8c1c9
|
update .gitignore for renamed source file
|
2022-12-05 19:47:08 -05:00 |
|
|
|
2f8c379e37
|
Merge branch 'ml-pod-fixes' into collected-small-changes
|
2022-12-05 19:18:03 -05:00 |
|
|
|
2c6cd42038
|
silence compiler warnings about unused function parameters
|
2022-12-05 19:17:47 -05:00 |
|
|
|
92d8994189
|
add initializer for podptr
|
2022-12-05 18:03:43 -05:00 |
|
|
|
1fa0b432a4
|
avoid making members public
|
2022-12-05 18:03:43 -05:00 |
|
|
|
69d402fa7b
|
handle dead code
|
2022-12-05 18:03:43 -05:00 |
|
|
|
20f568e1ae
|
avoid division by zero
|
2022-12-05 18:03:39 -05:00 |
|
|
|
f33d7b8fc1
|
avoid string copy
|
2022-12-05 18:03:28 -05:00 |
|
|
|
ecf5b5a848
|
use call-by-reference to pass datastruct to functions
|
2022-12-05 17:30:13 -05:00 |
|
|
|
080b3b9ccb
|
avoid 32-bit integer overflow
|
2022-12-05 13:23:12 -05:00 |
|
|
|
08129bfc00
|
Merge branch 'develop' into collected-small-changes
|
2022-12-05 12:40:28 -05:00 |
|
|
|
31ca8fbbed
|
Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
|
2022-12-05 12:29:13 -05:00 |
|
|
|
642aaf3d7d
|
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
|
2022-12-05 11:18:06 -05:00 |
|
|
|
be17106ecf
|
Merge branch 'develop' into collected-small-changes
|
2022-12-05 07:02:13 -05:00 |
|
|
|
0c238d179d
|
Merge pull request #3544 from robeme/electrode
Electrode package update
|
2022-12-04 20:01:18 -05:00 |
|
|
|
d4289a2774
|
update list of commands in pygments LAMMPS lexer
|
2022-12-04 16:59:35 -05:00 |
|
|
|
e67bec6b2f
|
use consistent pygments language tags
|
2022-12-04 16:59:17 -05:00 |
|
|
|
d49840e8d5
|
rename doc file for all electrode fixes to fix_electrode.rst
|
2022-12-04 16:10:02 -05:00 |
|
|
|
a96d4101ea
|
small doc updates, add version tags, rewrap paragraphs
|
2022-12-04 16:07:32 -05:00 |
|
|
|
1cde202079
|
test for coul/slater/long requires KSpace style ewald from KSPACE package
|
2022-12-04 04:24:10 -05:00 |
|
