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24035 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6acc69ddd2
reformat with clang-format 2020-11-19 13:51:32 -05:00
Axel Kohlmeyer c7247aaaaf
provide access to universe and world size and rank information. and number of OpenMP threads 2020-11-19 13:49:10 -05:00
Axel Kohlmeyer 949274a2a4
refactor handling of partition arguments so it does not modify the string passed 2020-11-19 13:48:28 -05:00
Axel Kohlmeyer 3d7fd453c3
allow extracting variables that are not atom or equal style compatible 2020-11-19 13:47:23 -05:00
Axel Kohlmeyer 9ea025295d
need to define LAMMPS_LIB_MPI to make `lammps_open()` visible 2020-11-19 11:33:15 -05:00
Axel Kohlmeyer 96dece97ef
Merge branch 'master' into mpi_tests 2020-11-19 11:22:58 -05:00
Richard Berger d1af1aa12d
Merge pull request #2424 from jtclemm/restart_neigh_hist 
Patching neighbor history restarts
 2020-11-19 11:13:50 -05:00
Richard Berger 96db39f08b
Merge pull request #2450 from jrgissing/molecule-custom_id_order 
molecule: use user-provided IDs in molecule files
 2020-11-18 17:52:16 -05:00
Richard Berger 61ccccf908
Merge pull request #2462 from akohlmey/replicate-template-fixes 
Preserve molecule templates when using "replicate"
 2020-11-18 16:48:06 -05:00
Richard Berger 7507773ead
Merge pull request #2441 from stanmoore1/kk_fix_shake 
Add Kokkos support for fix shake and forward comm on Device for fixes
 2020-11-18 11:17:57 -05:00
Axel Kohlmeyer 1002383a45
Merge branch 'master' into replicate-template-fixes 2020-11-18 10:37:57 -05:00
Richard Berger 64910d636c
Merge pull request #2464 from iafoss/patch-1 
bug fix in pair_mesont_tpm.cpp
 2020-11-16 16:48:18 -05:00
Jacob Gissinger 145d688fa4 clairfy docs 2020-11-16 15:09:17 -05:00
Jacob Gissinger d287e11610 clarify docs 2020-11-14 16:04:39 -05:00
Jacob Gissinger 8b9f2e0539 molecule: add atom ID completeness check 2020-11-14 15:51:26 -05:00
Jacob Gissinger 8e3a556461
Merge pull request #109 from lammps/master 
rebase
 2020-11-14 13:52:16 -05:00
Richard Berger 4b136d9eeb
Merge pull request #2482 from stanmoore1/kk_fft_bugfix 
Fix memory bug in Kokkos KISS FFT
 2020-11-13 17:45:59 -05:00
Richard Berger 4a8c458634
Update comment 2020-11-13 17:21:41 -05:00
Richard Berger bfd71f330b
Simplify other AtomStyles tests 2020-11-13 17:03:52 -05:00
Richard Berger 5d79ba12d7
Use macro for better message during failure 2020-11-13 15:14:40 -05:00
Stan Gerald Moore a48f463faf Fix memory bug in Kokkos KISS FFT 2020-11-13 13:12:50 -07:00
Richard Berger 504e675023
Splitting up long test methods 2020-11-13 13:21:49 -05:00
Richard Berger 76e3639db2
Set molindex_flag and molatom_flag 2020-11-13 13:11:50 -05:00
Richard Berger e6c844d719
Simplify template and template_charge test cases 2020-11-13 13:11:16 -05:00
Richard Berger 00557e00a4
Add AtomState struct and ASSERT helpers 2020-11-13 12:35:25 -05:00
Richard Berger a2d7def363
Merge pull request #2410 from julient31/exchange-biquadratic 
Adding a new pair style in SPIN package
 2020-11-12 15:58:16 -05:00
julient31 47a5d47582 Merge branch 'exchange-biquadratic' of https://github.com/julient31/lammps into exchange-biquadratic 2020-11-12 09:45:03 -07:00
julient31 497f0dd593 Removing binder and m2,m4 declarations from compute/spin 2020-11-12 09:43:38 -07:00
Richard Berger aadc668771
Fix pair_spin_exchange doc page title 2020-11-12 11:04:11 -05:00
Richard Berger c407d547cd
Whitespace 2020-11-12 10:54:20 -05:00
Richard Berger e7ccbd0ce6
Replace NULL with nullptr 2020-11-12 10:44:04 -05:00
Richard Berger 3991f704e1
Fix whitespace errors 2020-11-12 10:42:09 -05:00
Richard Berger 724a9978c8
Merge branch 'master' into exchange-biquadratic 2020-11-12 10:39:10 -05:00
Richard Berger b3181a1fa3
Merge pull request #2476 from akohlmey/download-libyaml 
Add CMake code to download and compile a suitable version of libyaml in case it is not found locally
 2020-11-12 10:25:39 -05:00
Richard Berger edb09b8bdd
Merge pull request #2474 from GenieTim/master 
Fix typos in documentation
 2020-11-12 10:25:22 -05:00
Tim Bernhard 39bc47a4da Fix inconsistent formatting in Error & Warning doc 2020-11-12 13:35:04 +01:00
jrgissing d09eb491f8 molecule: add iatom < 0 check 2020-11-11 13:00:10 -05:00
Richard Berger c0a101192e
Merge pull request #2471 from akohlmey/collected-small-changes 
Collected small fixes and updates
 2020-11-11 11:20:32 -05:00
Richard Berger 2f21ef6322
Merge pull request #2466 from rbberger/bugfixes 
Collection of bugfixes
 2020-11-11 11:19:52 -05:00
Axel Kohlmeyer 552dc7fba9
whitespace 2020-11-10 18:05:06 -05:00
Axel Kohlmeyer 2c6ccf0d0f
update docs for download and compilation of yaml sources 2020-11-10 18:04:00 -05:00
Axel Kohlmeyer 2f3cbfed13
add CMake code to download and compile libyaml if not found locally 2020-11-10 17:58:26 -05:00
Tim Bernhard d1ce362fca Remove wrong word 'regoin' from false positive list 2020-11-10 17:15:42 +01:00
Tim Bernhard 2c65df1bc2 Revert typo fix in python due to auto-formatter changing too much 2020-11-10 16:29:02 +01:00
Tim Bernhard 22e6d8283e Merge branch 'master' of github.com:GenieTim/lammps 2020-11-10 14:22:52 +01:00
Tim Bernhard 4be2a99977 Fix casing of the word GitHub 2020-11-10 14:20:52 +01:00
Tim Bernhard ad56e0ca9f Fix casing of the word 2020-11-10 14:16:12 +01:00
Tim Bernhard eae9fea026 Consistently use instead of 2020-11-10 14:04:49 +01:00
Tim Bernhard 5aae2cb44d Fix typo in Howto Walls 2020-11-10 14:03:16 +01:00
Axel Kohlmeyer 2acb0aaedd
fix typo that has propagated to multiple pair style doc files 2020-11-10 05:00:56 -05:00