e0792d3a62
apply code changes suggested by clang-tidy
2022-12-11 18:44:50 -05:00
126f597e71
need no longer need to Fortran MPI library
2022-12-11 18:02:49 -05:00
c0a39dc7b8
add c wrapper to allow testing fortran interface w/o fortran MPI libs
2022-12-11 18:00:35 -05:00
0984b11cb4
skip gather_bonds test when atom style full is no available
2022-12-11 17:59:23 -05:00
33bee575b4
Merge branch 'develop' into fortran-fix-external
2022-12-11 17:56:32 -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
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Provide more and updated details about implementing new styles in LAMMPS
2022-12-10 09:59:01 -05:00
d3b1fecd03
Fixing bug #3545
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Instead of storing the vector from the nearest point of an ellipse to an atom, delxyz was storing the coordinates of the nearest point of the ellipse to the atom.
2022-12-10 13:46:12 +01:00
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
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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
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Collected small changes and fixes
2022-12-06 20:13:19 -05:00
8ade2d1ad9
Merge branch 'lammps:develop' into fortran-fix-external
2022-12-06 18:12:07 -06:00
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
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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
0a7943f941
Merge branch 'lammps:develop' into fortran-fix-external
2022-12-04 23:36:21 -06:00
0c238d179d
Merge pull request #3544 from robeme/electrode
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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
cf4d1ec744
add version tags
2022-12-04 16:30:50 -05:00
97c058d156
correct syntax-highlighting to use C++ lexer instead of C
2022-12-04 16:22:15 -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
162f2f9384
whitespace; versionadded tags
2022-12-04 00:27:48 -06:00
