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39785 Commits

Author SHA1 Message Date
Axel Kohlmeyer 18b3f6b4d4
Merge pull request #4250 from akohlmey/collected-small-fixes 
Collected small changes and fixes
 2024-07-31 18:21:23 -04:00
Axel Kohlmeyer ff2639a196
Merge pull request #4252 from k-harris27/fix-empty-label 
Fix reading empty type label string in restart
 2024-07-31 17:37:32 -04:00
Axel Kohlmeyer 8bc38709a4
raise minimum required version of clang-format and extend search to newer versions 2024-07-31 09:10:43 -04:00
k-harris27 9c9fac49d7 Fix reading empty type label string in restart 2024-07-31 13:39:41 +01:00
Axel Kohlmeyer 5dff36aa43
apply clang-format 2024-07-31 06:49:55 -04:00
Axel Kohlmeyer c540252d8b
sphinx 7.4.x is the last series of versions compatible with current breathe 2024-07-30 22:31:20 -04:00
Axel Kohlmeyer 7e3d613c80
set to zero on underflow to avoid std::stod() throwing an out-of-range exception 2024-07-30 22:24:59 -04:00
Axel Kohlmeyer cc1e0ac9c5
replace atoi() with std::stoi() 2024-07-30 21:50:44 -04:00
Axel Kohlmeyer d68bc9f628
replace remaining calls to atof() with std::stod() 2024-07-30 21:02:55 -04:00
Axel Kohlmeyer a54e67bf1c
Merge pull request #4242 from akohlmey/collected-small-fixes 
Collected small fixes and updates for LAMMPS and LAMMPS-GUI
 2024-07-30 20:04:19 -04:00
Axel Kohlmeyer 3c6adde66b
replace atoi()/atof() with std::stoX() 2024-07-30 16:25:39 -04:00
Axel Kohlmeyer 7b2c7e0df8
new code owner 2024-07-30 16:17:24 -04:00
Axel Kohlmeyer 5016a0848f
make compatible with per-type and per-atom masses 2024-07-30 16:16:05 -04:00
Axel Kohlmeyer 1254d579f7
reduce compiler warnings, remove dead code, follow LAMMPS conventions more closely 2024-07-30 16:13:06 -04:00
Axel Kohlmeyer 701280a648
lower GSL version requirement for compatibility with more (Linux) systems 2024-07-30 15:20:48 -04:00
Axel Kohlmeyer b6834f33c0
modernize, more selective argument checking, better error messages 2024-07-30 14:21:56 -04:00
Axel Kohlmeyer 75b09ed143
discuss in more detail MPI support in PyLammps. Some small improvements in MPI support 
MPI related changes are:
 - Raise exception in PyLammps.eval() if called from MPI rank
 - Print (some) informational and warning messages only from MPI rank 0
 2024-07-30 11:27:31 -04:00
Axel Kohlmeyer a5a0620dca
When KOKKOS has been compiled with GPU support the GPU *must* be used 2024-07-30 10:35:15 -04:00
Axel Kohlmeyer bd2e071ef0
clarify that hybrid styles also do not write coeff data to data files 2024-07-30 08:59:51 -04:00
Axel Kohlmeyer 208216ba3d
Merge branch 'kokkos-amd-gfx1103-support' into collected-small-fixes 2024-07-30 08:46:22 -04:00
Axel Kohlmeyer cb6e71b72f
fix typo 2024-07-30 08:46:01 -04:00
Axel Kohlmeyer 1c40cd1c22
avoid segfault 2024-07-30 08:45:01 -04:00
Axel Kohlmeyer 0ea45d89d9
clarify that all hybrid styles do not write Coeff sections 2024-07-30 05:45:24 -04:00
Axel Kohlmeyer 620af2599b
use std::stoX() functions 2024-07-30 03:57:23 -04:00
Axel Kohlmeyer 92cbbaab6a
no longer used 2024-07-30 03:54:47 -04:00
Axel Kohlmeyer a75862088a
replace atof() with std::stod() 2024-07-30 03:43:26 -04:00
Axel Kohlmeyer f0e9d0c96d
update comment 2024-07-30 03:39:03 -04:00
Axel Kohlmeyer 5082d15844
use std::stoXX() functions and check for incomplete conversions and exceptions 2024-07-30 03:38:53 -04:00
Axel Kohlmeyer d2b12372f1
not used anymore 2024-07-30 01:31:56 -04:00
Axel Kohlmeyer 9aadb16c06
not used anymore 2024-07-30 01:31:38 -04:00
Axel Kohlmeyer 1035dcf735
get rid of ATOBIGINT 2024-07-30 01:18:22 -04:00
Axel Kohlmeyer 95513838da
fix typo 2024-07-30 00:54:12 -04:00
Axel Kohlmeyer 361b8c25c4
use c++11 function to convert strings to numbers 2024-07-30 00:34:12 -04:00
Axel Kohlmeyer d5e57ac02d
reimplement using C++11 2024-07-30 00:33:44 -04:00
Axel Kohlmeyer 60d118a41a
update to current list of compression tools 2024-07-29 20:13:27 -04:00
Axel Kohlmeyer 1d5aa19e4f
document on-the-fly decompression for file viewer 2024-07-29 20:13:09 -04:00
Axel Kohlmeyer f3c1697b10
support reading compressed files, same as LAMMPS itself. 2024-07-29 20:01:06 -04:00
Axel Kohlmeyer 9af53e3af8
portability 2024-07-29 20:00:30 -04:00
Axel Kohlmeyer afcf00c399
update 2024-07-29 19:59:36 -04:00
Axel Kohlmeyer 6eb3679468
add commented out commands for visualization with LAMMPS-GUI 2024-07-29 19:59:22 -04:00
Axel Kohlmeyer e1f17cec7d
update list of supported devices 2024-07-29 17:11:51 -04:00
Axel Kohlmeyer 41254b26c7
backward compatibility not needed 2024-07-29 17:01:34 -04:00
Axel Kohlmeyer 2f2412bd95
correctly use versionchanged command 2024-07-29 15:24:05 -04:00
Axel Kohlmeyer 6bb89f6a14
Merge branch 'develop' into collected-small-fixes 2024-07-29 15:17:55 -04:00
Axel Kohlmeyer 04f7aaca26
Merge pull request #4243 from jtclemm/sph-update 
Cleaning up and fixing bug in SPH package
 2024-07-29 15:16:48 -04:00
Axel Kohlmeyer a00b396159
re-enabled unit test 2024-07-29 15:12:16 -04:00
Axel Kohlmeyer dc7768105a
Merge remote-tracking branch 'github/fix_issues' into collected-small-fixes 2024-07-29 15:10:39 -04:00
Axel Kohlmeyer 36bec29736
Revert "temporarily remove non-compiling KOKKOS sources" 
This reverts commit 4a2901bd5e.
 2024-07-29 15:08:52 -04:00
Axel Kohlmeyer 490f3e6890
fix compilation 2024-07-29 15:07:51 -04:00
Axel Kohlmeyer ddf6dd50cf
Merge pull request #4224 from lab-cosmo/bugfix/parallel-ipi 
Bugfix/parallel ipi
 2024-07-29 15:06:49 -04:00