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10378 Commits

Author SHA1 Message Date
Axel Kohlmeyer ee5ee22b47
Revert "Added comment about not using ialloy with meam/ms" 
This reverts commit a6c5f3f714.

# Conflicts:
#	doc/src/pair_meam.rst
 2024-03-01 18:33:30 -05:00
Axel Kohlmeyer b7820bfd0e
whitespace 2024-03-01 17:22:18 -05:00
Aidan Thompson 8fa42612e6 Added override for ialloy default with MS-MEAM 2024-03-01 17:12:33 -05:00
Aidan Thompson a6c5f3f714 Added comment about not using ialloy with meam/ms 2024-03-01 16:50:56 -05:00
Axel Kohlmeyer a7aacd2440
document requirement of per-type masses 2024-02-22 04:34:41 -05:00
Axel Kohlmeyer 9d360af2c5
this limitation no longer applies 2024-01-15 12:16:11 -05:00
Axel Kohlmeyer 2808e6fc52
fix typo 2023-12-06 06:58:55 -05:00
Axel Kohlmeyer ba8ca9258b
correct dpi to get proper image scaling in PDF output 2023-12-02 16:35:01 -05:00
Axel Kohlmeyer 07257595ff
use r_c consistently 2023-12-01 05:52:49 -05:00
Axel Kohlmeyer 413d485617
recreate compute xrd mesh image with reasonable dpi setting and used PNG format 2023-12-01 01:32:28 -05:00
Axel Kohlmeyer f79e9a113f
error out when no per-type masses are set. warn if both per-type and per-atom masses are used. 2023-11-27 07:47:55 -05:00
Axel Kohlmeyer 77db8e422a
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep 2023-11-23 12:38:27 -05:00
Axel Kohlmeyer 854c6d93e2
more checks for misformatted ReST roles 2023-10-26 05:07:45 -04:00
Axel Kohlmeyer c90f874a0d
avoid invalid escape warnings for regexp expressions with python 3.12 2023-10-22 20:01:55 -04:00
Axel Kohlmeyer 62d41c6afb
fix cut-n-paste issue 2023-09-14 00:29:00 -04:00
Axel Kohlmeyer 5480d25e36
add missing newline 2023-09-13 16:35:10 -04:00
Axel Kohlmeyer a4145ec852
reorder to have sections in alphabetical order again 2023-09-13 16:34:11 -04:00
Axel Kohlmeyer 5b16f15b25
change refereces to lib/smd and smd to lib/machdyn and machdyn 2023-09-13 16:33:55 -04:00
Axel Kohlmeyer f62b129dec
update docs with settings for building tools with CMake 2023-09-01 18:54:42 -04:00
Axel Kohlmeyer db967a5bbf
there is no "thermo_extract" tool (anymore) 2023-09-01 18:54:28 -04:00
Steve Plimpton c6cbc1f965
list manual versions on Manual home page 2023-08-28 15:35:02 -04:00
Axel Kohlmeyer 88e58e9189
fix typo 2023-08-28 13:12:36 -04:00
Axel Kohlmeyer ee16f6503e
update LAMMPS GUI code with PR 3890 content 2023-08-17 22:50:10 -04:00
Axel Kohlmeyer 8a5fd08fa1
update documentation for LAMMPS GUI v1.2 2023-08-16 03:42:12 -04:00
Axel Kohlmeyer c105a187d9
fix duplicate implicit reference 
# Conflicts:
#	doc/src/Speed_kokkos.rst
 2023-08-14 11:54:22 -04:00
Axel Kohlmeyer 27d065a682
sync with develop 2023-08-03 11:33:14 -04:00
Axel Kohlmeyer f1dd7f1415 LAMMPS feature release 2 August 2023 
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Merge tag 'patch_2Aug2023' into maintenance

LAMMPS feature release 2 August 2023
 2023-08-03 11:14:29 -04:00
Axel Kohlmeyer 554db7daaf
Merge pull request #3873 from akohlmey/next_patch_release 
Step version strings for next release
 2023-08-03 08:14:14 -04:00
Axel Kohlmeyer 07b36025e2
small doc fix from @sjplimp 2023-08-02 17:56:02 -04:00
Axel Kohlmeyer e493519c12
more hotkeys and have Ok/Cancel on preferences dialog handled properly 2023-08-02 11:05:35 -04:00
Axel Kohlmeyer f76300c4f8
do not build packages automatically but use explicit targets 2023-08-01 20:42:10 -04:00
Axel Kohlmeyer 22a9f869ea
change version date 2023-08-01 18:39:42 -04:00
Axel Kohlmeyer 4f1946f307
update LAMMPS GUI docs 2023-08-01 18:19:18 -04:00
Axel Kohlmeyer 6b50daf5b7
Merge branch 'collected-small-fixes' into lammps-gui 
# Conflicts:
#	cmake/CMakeLists.txt
 2023-08-01 03:07:56 -04:00
Axel Kohlmeyer 72ea2673dd
update LAMMPS manual and README file 2023-07-31 00:07:32 -04:00
Axel Kohlmeyer 739bffa5e6
accept sphinx 7.1 2023-07-27 19:20:35 -04:00
Axel Kohlmeyer 732566c8a9
mention that class members should be initialized in the constructor, not the header. 2023-07-21 19:32:47 -04:00
Axel Kohlmeyer c441a999f1
fix typos 2023-07-20 17:59:40 -04:00
Axel Kohlmeyer e299fa9aab
add option to skip building for multiple GPU archs 2023-07-20 14:00:21 -04:00
Axel Kohlmeyer 77bdcb3e19
small doc style update 2023-07-15 12:36:41 -04:00
Axel Kohlmeyer e2d7c54409
Merge pull request #3851 from hammondkd/doc-fixes 
Documentation: swap "parsed-literal::" for "code-block:: LAMMPS" in Syntax sections
 2023-07-12 23:26:17 -04:00
Axel Kohlmeyer acb0b89833
fix typos 2023-07-12 20:48:36 -04:00
Axel Kohlmeyer 6907543e9d
highlight if/then/elif/else everywhere, but revert for general keywords 2023-07-12 20:25:49 -04:00
Axel Kohlmeyer df2cfe28c4
Merge pull request #3850 from jibril-b-coulibaly/BPM 
BPM package: allow bonded atoms to be excluded from neighbor lists if BPM cannot break + doc update
 2023-07-12 18:38:08 -04:00
Axel Kohlmeyer 24de6377d3
handle more commands with arguments for more consistent syntax highlighting 2023-07-12 14:43:04 -04:00
jbcouli fe95dbc82f enforce all special_bonds weights to be 1.0 when overlay/pair is used 2023-07-12 11:37:17 -06:00
Axel Kohlmeyer 751dc1cfb6
improve pygments lexer to detect more text to highlight and for more consistency 2023-07-12 12:28:03 -04:00
Axel Kohlmeyer 3b859094bf
there is no mandatory group-ID for both commands 2023-07-12 12:27:15 -04:00
Axel Kohlmeyer 7d88a351f5
Merge branch 'develop' into doc-fixes 2023-07-12 11:41:15 -04:00
Axel Kohlmeyer fe2a275531
update list of known commands 2023-07-11 19:40:14 -04:00