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32579 Commits

Author SHA1 Message Date
Axel Kohlmeyer 172106717d
must match the entire string 2022-09-30 15:05:41 -04:00
Axel Kohlmeyer 08acd321f1
add more dedicated tests for format style variables 2022-09-30 09:58:05 -04:00
Axel Kohlmeyer ec0bc5aa5e
improve detection of invalid format strings. allow to replace format style variables 2022-09-30 09:57:42 -04:00
Axel Kohlmeyer fce0877cac
update and remove obsolete parts 2022-09-30 09:49:57 -04:00
Axel Kohlmeyer 038ad3a038
portability improvement 2022-09-30 09:02:14 -04:00
Axel Kohlmeyer afc35aa7b0
Merge pull request #3462 from akohlmey/pdlammps-howto 
Add peridynamics howto document
 2022-09-29 14:33:46 -04:00
Axel Kohlmeyer 09948f11be
make equation references explicit since .. math:: + 🏷️ does not work with latex 2022-09-29 13:54:09 -04:00
Axel Kohlmeyer c6eb6d858b
implement numbered equations and equation references 2022-09-29 12:04:43 -04:00
Axel Kohlmeyer 96c0d39be2
Merge branch 'develop' into pdlammps-howto 2022-09-29 10:42:34 -04:00
Axel Kohlmeyer f78c350fa8
Merge pull request #3459 from akohlmey/collected-small-changes 
Collected small changes and updates
 2022-09-29 10:39:17 -04:00
Axel Kohlmeyer c068c226cc
consolidate fortran test keeper modules into a single module 2022-09-29 09:47:40 -04:00
Axel Kohlmeyer 494821725e
Merge pull request #3463 from wmbrownIntel/gpu_timer_hostview_fix 
GPU Package - OpenCL Timer Fix and Unnecessary Device Allocation Fix
 2022-09-29 08:56:48 -04:00
Axel Kohlmeyer 8e073c3335
reference the Howto from the rest of the manual. Spelling fixes. 2022-09-29 07:43:01 -04:00
Axel Kohlmeyer 777a074744
Convert PDLAMMPS user doc from latex to sphinx 2022-09-29 06:57:52 -04:00
Axel Kohlmeyer fb675028b9
whitespace 2022-09-29 02:42:11 -04:00
W. Michael Brown 71464d8314 GPU Package: Fixing logic in OpenCL backend that could result in unnecessary device allocations. 2022-09-28 22:30:09 -07:00
W. Michael Brown 6e34d21b24 GPU Package: Switching back to timer disabling with multiple MPI tasks per GPU. Logic added to prevent mem leak. 2022-09-28 21:02:16 -07:00
Axel Kohlmeyer 77fb3e8af8
improve error messages 2022-09-27 20:55:55 -04:00
Axel Kohlmeyer 90384371c0
this is redundant, since we set one_coeff and thus * * is required 2022-09-27 20:55:45 -04:00
Axel Kohlmeyer 7fe9d087db
move reusable fortran modules to keep data to a separate file 2022-09-27 14:01:01 -04:00
Axel Kohlmeyer 256f385be4
avoid race condition 2022-09-27 13:20:39 -04:00
Axel Kohlmeyer 36d22b9d00
silence compiler warnings 2022-09-27 13:20:25 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 7238a29cb7
improve version tag regexp to match cases with leading blanks 2022-09-26 20:39:46 -04:00
Axel Kohlmeyer 0fe739eb35
Merge branch 'develop' into collected-small-changes 
# Conflicts:
#	doc/utils/sphinx-config/false_positives.txt
 2022-09-26 20:34:37 -04:00
Axel Kohlmeyer be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified 
MLIAP Unified Interface
 2022-09-26 20:33:17 -04:00
Axel Kohlmeyer 1dc3c8fc26
remove hippynn examples 2022-09-26 19:56:00 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 1eb3d50c22
simplify/modernize 2022-09-26 13:38:35 -04:00
Axel Kohlmeyer 5ea37448b6
whitespace 2022-09-26 13:12:04 -04:00
Axel Kohlmeyer a4796dd872
Merge pull request #3396 from hammondkd/fortran-tinkering 
Expanding the Fortran interface
 2022-09-26 13:02:30 -04:00
Axel Kohlmeyer a4e92ed4a9
update broken URLs 2022-09-26 12:09:45 -04:00
Axel Kohlmeyer 543e7b8b56
format DOI tags consistently 2022-09-26 11:41:22 -04:00
Axel Kohlmeyer 6262f3c537
improve error message 2022-09-26 10:23:15 -04:00
Julien Tranchida 30ddb2d4b4 Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction 2022-09-26 07:53:09 +02:00
Julien Tranchida e24b4bec01 Adding a new test problem for large damping in the LL equation. 2022-09-26 07:49:51 +02:00
Julien Tranchida ac6cb062e6 Completing the correction in fix langevin/spin. 2022-09-26 07:44:32 +02:00
Julien Tranchida 90f26f05fc Correcting some aspects of the SPIN package documentation. 2022-09-26 07:43:19 +02:00
Axel Kohlmeyer e38d7cf192
update explanations for version updates in security policy file 2022-09-25 10:43:59 -04:00
Axel Kohlmeyer af3da50bda
add some more versionadded tags, now mostly complete for 2022 2022-09-25 09:41:55 -04:00
Axel Kohlmeyer 971f5672c9
add missing sllod initialization fixes 2022-09-25 07:11:25 -04:00
Axel Kohlmeyer 67a210e6d8
no need to include pair.h 2022-09-25 06:41:51 -04:00
Axel Kohlmeyer 084024cdc3
format 2022-09-25 06:41:37 -04:00
Axel Kohlmeyer 51624fa78d
whitespace 2022-09-25 03:55:45 -04:00
Axel Kohlmeyer 3a95a7b973
add utility to detect pending version tags in .. versionadded/changed:: 2022-09-25 03:51:54 -04:00
Axel Kohlmeyer 64b88f2e13
add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022 2022-09-25 03:20:29 -04:00
Axel Kohlmeyer 7b7237bdaf
try to suppress creating __pycache__ folders in the python source dirs 2022-09-24 22:27:22 -04:00
Axel Kohlmeyer 19a0747aeb
add unit test for MLIAP unified 2022-09-24 22:15:29 -04:00
Axel Kohlmeyer ebf69f2e79
avoid incorrect results with ghostneigh_flag on by skipping contributions from non-local i atoms 2022-09-24 21:09:27 -04:00
Axel Kohlmeyer 0ed0d757ec
refactor unified LJ example input to embed the python code into the input 2022-09-24 21:08:43 -04:00