|
|
4ea40ed2fd
|
Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
|
2023-12-22 14:45:43 -05:00 |
|
|
|
8cf958e241
|
Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
|
2023-12-22 14:44:27 -05:00 |
|
|
|
7cfbe77532
|
report incompatibility of verlet/split with INTEL package kspace styles
|
2023-12-22 13:42:56 -05:00 |
|
|
|
5b00ad8f71
|
flag error if using INTEL package kspace styles with run style verlet/split
|
2023-12-22 13:37:20 -05:00 |
|
|
|
c964d8cda8
|
skip python tests using numpy that fail randomly on macOS
|
2023-12-22 11:35:35 -05:00 |
|
|
|
efa37fff7f
|
remove cached copy of "layout" since this was not always initialized when used
|
2023-12-22 11:31:31 -05:00 |
|
|
|
c4124c0995
|
correct statement about Xeon Phi support
|
2023-12-22 10:28:45 -05:00 |
|
|
|
a16a1a768c
|
fix cut-n-paste bug and avoid uninitialized data access
|
2023-12-22 00:04:16 -05:00 |
|
|
|
f8495eaf75
|
make certain nbonds is initialized
|
2023-12-21 23:59:35 -05:00 |
|
|
|
2b31a2bed5
|
gracefully handle reaxff parameter files without hydrogen bond parameters
|
2023-12-21 16:07:58 -05:00 |
|
|
|
3b15594707
|
update citation comment
|
2023-12-21 15:58:29 -05:00 |
|
|
|
dedbd8f6db
|
improvements from clang-tidy
|
2023-12-21 14:25:31 -05:00 |
|
|
|
b857cd9e39
|
update the doc file
|
2023-12-21 11:31:26 +08:00 |
|
|
|
b58203fc52
|
update the doc file
|
2023-12-21 10:44:03 +08:00 |
|
|
|
aa221e2f2b
|
add new potential file for aip/water/2dm
|
2023-12-21 10:28:53 +08:00 |
|
|
|
e98df7018b
|
update the example files
|
2023-12-19 08:17:43 +08:00 |
|
|
|
3237c30117
|
reorganize the LAMMPS version and development description
|
2023-12-18 15:48:03 -05:00 |
|
|
|
40f27eb7cf
|
update doc file for ilp/tmd
|
2023-12-18 17:36:04 +08:00 |
|
|
|
20183ac9cc
|
update potential file for ilp/tmd
|
2023-12-18 16:56:24 +08:00 |
|
|
|
8dcf980d0a
|
update doc of ilp/tmd
|
2023-12-18 16:55:10 +08:00 |
|
|
|
ba4ac991b6
|
small fix for ilp/tmd and KC/full
|
2023-12-18 16:06:36 +08:00 |
|
|
|
94b62fa98b
|
tweak epsilon
|
2023-12-17 21:22:33 -05:00 |
|
|
|
4c34bc2b9b
|
upgrade CodeQL GitHub action scripts to latest version
|
2023-12-17 20:25:39 -05:00 |
|
|
|
d2ca1fe354
|
avoid that mliappy is initialized multiple times
|
2023-12-16 23:15:56 -05:00 |
|
|
|
4ae4c8103d
|
step LAMMPS-GUI patch level
|
2023-12-16 22:46:02 -05:00 |
|
|
|
15a7b93361
|
relax epsilon to be compatible with most recent GCC compilers on Fedora 39
|
2023-12-16 17:40:31 -05:00 |
|
|
|
41495579a6
|
update list
|
2023-12-16 00:18:05 -05:00 |
|
|
|
84af9e3476
|
remove hack
|
2023-12-14 22:02:39 -05:00 |
|
|
|
abe6356716
|
update help index table for recently added or changed styles
|
2023-12-14 21:34:11 -05:00 |
|
|
|
5358a1b3b1
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2023-12-14 20:16:11 -05:00 |
|
|
|
df7f3b8dea
|
Merge pull request #3938 from rbberger/compute_reaxff_bonds_local
new compute: reaxff/atom
|
2023-12-14 20:10:52 -05:00 |
|
|
|
01ab951ff3
|
Merge pull request #3833 from evoyiatzis/master
Implementation of analytical expressions for Born matrix of some potentials & inclusion of angle contribution to stress/mop/profile
|
2023-12-14 20:08:12 -05:00 |
|
|
|
1df91f21a1
|
workaround hack for macOS
|
2023-12-14 18:07:32 -05:00 |
|
|
|
172238f4ca
|
workaround hack for macOS
|
2023-12-14 17:59:18 -05:00 |
|
|
|
c4626e982f
|
revert bogus change
|
2023-12-14 17:19:45 -05:00 |
|
|
|
5f0bdca3f2
|
add missing override
|
2023-12-14 17:09:37 -05:00 |
|
|
|
ff0553e859
|
fix typos
|
2023-12-14 16:50:30 -05:00 |
|
|
|
7dab2b7eee
|
add new package files to .gitignore
|
2023-12-14 16:21:17 -05:00 |
|
|
|
603837c96c
|
add versionadded tag
|
2023-12-14 16:21:04 -05:00 |
|
|
|
5a9c9981e7
|
replace include file with forward declaration
|
2023-12-14 16:18:41 -05:00 |
|
|
|
a98ea8c3b2
|
Merge branch 'develop' into compute_reaxff_bonds_local
|
2023-12-14 16:16:34 -05:00 |
|
|
|
ae58fe2732
|
silence compiler warning
|
2023-12-14 15:30:13 -05:00 |
|
|
|
4d6e70600e
|
some more small changes for portability and clarity
|
2023-12-14 15:03:13 -05:00 |
|
|
|
eb4c85566e
|
fix up port of platform::disk_free() to Windows
|
2023-12-14 13:06:20 -05:00 |
|
|
|
45ca21da3b
|
fix typo
|
2023-12-14 11:21:16 -05:00 |
|
|
|
54ff3cf78f
|
include new platform call in docs
|
2023-12-14 11:21:09 -05:00 |
|
|
|
298ce1863c
|
coding style updates
|
2023-12-14 11:15:28 -05:00 |
|
|
|
727c3c9572
|
move call to determine free disk space to platform namespace
|
2023-12-14 11:15:11 -05:00 |
|
|
|
757f28f8bf
|
correct info about fix halt default setting
|
2023-12-14 10:59:30 -05:00 |
|
|
|
9c01d64804
|
avoid accessing uninitialized data
|
2023-12-13 22:39:14 -05:00 |
|
