|
|
c068c226cc
|
consolidate fortran test keeper modules into a single module
|
2022-09-29 09:47:40 -04:00 |
|
|
|
77fb3e8af8
|
improve error messages
|
2022-09-27 20:55:55 -04:00 |
|
|
|
90384371c0
|
this is redundant, since we set one_coeff and thus * * is required
|
2022-09-27 20:55:45 -04:00 |
|
|
|
7fe9d087db
|
move reusable fortran modules to keep data to a separate file
|
2022-09-27 14:01:01 -04:00 |
|
|
|
256f385be4
|
avoid race condition
|
2022-09-27 13:20:39 -04:00 |
|
|
|
36d22b9d00
|
silence compiler warnings
|
2022-09-27 13:20:25 -04:00 |
|
|
|
3e9dca3017
|
Implement alternate and recommended way to set properties of abstract base class
See: https://github.com/lammps/lammps/security/code-scanning/476
|
2022-09-26 21:01:22 -04:00 |
|
|
|
7238a29cb7
|
improve version tag regexp to match cases with leading blanks
|
2022-09-26 20:39:46 -04:00 |
|
|
|
0fe739eb35
|
Merge branch 'develop' into collected-small-changes
# Conflicts:
# doc/utils/sphinx-config/false_positives.txt
|
2022-09-26 20:34:37 -04:00 |
|
|
|
be98b5a168
|
Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
|
2022-09-26 20:33:17 -04:00 |
|
|
|
1dc3c8fc26
|
remove hippynn examples
|
2022-09-26 19:56:00 -04:00 |
|
|
|
10068a0fde
|
Merge pull request #3461 from julient31/llg-correction
Correction of some LL features in the SPIN package
|
2022-09-26 14:56:36 -04:00 |
|
|
|
1eb3d50c22
|
simplify/modernize
|
2022-09-26 13:38:35 -04:00 |
|
|
|
5ea37448b6
|
whitespace
|
2022-09-26 13:12:04 -04:00 |
|
|
|
a4796dd872
|
Merge pull request #3396 from hammondkd/fortran-tinkering
Expanding the Fortran interface
|
2022-09-26 13:02:30 -04:00 |
|
|
|
a4e92ed4a9
|
update broken URLs
|
2022-09-26 12:09:45 -04:00 |
|
|
|
543e7b8b56
|
format DOI tags consistently
|
2022-09-26 11:41:22 -04:00 |
|
|
|
6262f3c537
|
improve error message
|
2022-09-26 10:23:15 -04:00 |
|
|
|
30ddb2d4b4
|
Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
|
2022-09-26 07:53:09 +02:00 |
|
|
|
e24b4bec01
|
Adding a new test problem for large damping in the LL equation.
|
2022-09-26 07:49:51 +02:00 |
|
|
|
ac6cb062e6
|
Completing the correction in fix langevin/spin.
|
2022-09-26 07:44:32 +02:00 |
|
|
|
90f26f05fc
|
Correcting some aspects of the SPIN package documentation.
|
2022-09-26 07:43:19 +02:00 |
|
|
|
e38d7cf192
|
update explanations for version updates in security policy file
|
2022-09-25 10:43:59 -04:00 |
|
|
|
af3da50bda
|
add some more versionadded tags, now mostly complete for 2022
|
2022-09-25 09:41:55 -04:00 |
|
|
|
971f5672c9
|
add missing sllod initialization fixes
|
2022-09-25 07:11:25 -04:00 |
|
|
|
67a210e6d8
|
no need to include pair.h
|
2022-09-25 06:41:51 -04:00 |
|
|
|
084024cdc3
|
format
|
2022-09-25 06:41:37 -04:00 |
|
|
|
51624fa78d
|
whitespace
|
2022-09-25 03:55:45 -04:00 |
|
|
|
3a95a7b973
|
add utility to detect pending version tags in .. versionadded/changed::
|
2022-09-25 03:51:54 -04:00 |
|
|
|
64b88f2e13
|
add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022
|
2022-09-25 03:20:29 -04:00 |
|
|
|
7b7237bdaf
|
try to suppress creating __pycache__ folders in the python source dirs
|
2022-09-24 22:27:22 -04:00 |
|
|
|
19a0747aeb
|
add unit test for MLIAP unified
|
2022-09-24 22:15:29 -04:00 |
|
|
|
ebf69f2e79
|
avoid incorrect results with ghostneigh_flag on by skipping contributions from non-local i atoms
|
2022-09-24 21:09:27 -04:00 |
|
|
|
0ed0d757ec
|
refactor unified LJ example input to embed the python code into the input
|
2022-09-24 21:08:43 -04:00 |
|
|
|
59ca352e48
|
whitespace
|
2022-09-24 15:34:41 -04:00 |
|
|
|
a02ab6eaa1
|
avoid memory corruption when using mliap unified with ghostneigh_flag == 1
|
2022-09-24 15:32:25 -04:00 |
|
|
|
ef8090fdd1
|
flag *unified* keyword as newly added in the next patch release
|
2022-09-24 15:31:47 -04:00 |
|
|
|
bab115e993
|
apply C++11 virtual/override conventions
|
2022-09-24 14:48:31 -04:00 |
|
|
|
1885f7e42d
|
delete redundant memory deallocation
|
2022-09-24 14:48:13 -04:00 |
|
|
|
1ad782c050
|
initialize and (conditionally) free cutghost pointer in base class
|
2022-09-24 14:47:41 -04:00 |
|
|
|
058e49696a
|
Added "New in version TBD" to new functions
|
2022-09-24 12:12:24 -05:00 |
|
|
|
b37c145352
|
convert URLs to https where possible, check URLs for bit rot and update or remove
|
2022-09-24 08:02:18 -04:00 |
|
|
|
a0caf34d71
|
update sjplimp's email and homepage
|
2022-09-24 05:02:53 -04:00 |
|
|
|
e469c98e9d
|
apply clang-format
|
2022-09-24 04:39:02 -04:00 |
|
|
|
a31977ca4c
|
fix typo
|
2022-09-24 04:24:43 -04:00 |
|
|
|
46820a90c5
|
modernize and improve error message handling
|
2022-09-24 04:12:54 -04:00 |
|
|
|
caa80ef344
|
use upper case LAMMPS as the name of the package consistently
|
2022-09-24 03:45:23 -04:00 |
|
|
|
5ddb0aeb16
|
cosmetic changes
|
2022-09-24 03:44:19 -04:00 |
|
|
|
f1756eeeee
|
update unified LJ Ar example to include creating the pickle in the input
|
2022-09-24 03:33:19 -04:00 |
|
|
|
c7b24cb1e3
|
always accept "mliappy" and "unified" keywords, but print suitable error if not supported
|
2022-09-24 03:32:35 -04:00 |
|
