a775cf4136
avoid error in image creation when sigma is zero
2024-08-01 10:02:42 -04:00
a41d20e412
make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash)
2024-08-01 09:41:38 -04:00
252c8483c3
make LAMMPS python module compatible with mpi4py 4.x.x
2024-08-01 03:45:45 -04:00
18b3f6b4d4
Merge pull request #4250 from akohlmey/collected-small-fixes
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Collected small changes and fixes
2024-07-31 18:21:23 -04:00
ff2639a196
Merge pull request #4252 from k-harris27/fix-empty-label
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Fix reading empty type label string in restart
2024-07-31 17:37:32 -04:00
8bc38709a4
raise minimum required version of clang-format and extend search to newer versions
2024-07-31 09:10:43 -04:00
9c9fac49d7
Fix reading empty type label string in restart
2024-07-31 13:39:41 +01:00
5dff36aa43
apply clang-format
2024-07-31 06:49:55 -04:00
c540252d8b
sphinx 7.4.x is the last series of versions compatible with current breathe
2024-07-30 22:31:20 -04:00
7e3d613c80
set to zero on underflow to avoid std::stod() throwing an out-of-range exception
2024-07-30 22:24:59 -04:00
cc1e0ac9c5
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
d68bc9f628
replace remaining calls to atof() with std::stod()
2024-07-30 21:02:55 -04:00
a54e67bf1c
Merge pull request #4242 from akohlmey/collected-small-fixes
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Collected small fixes and updates for LAMMPS and LAMMPS-GUI
2024-07-30 20:04:19 -04:00
3c6adde66b
replace atoi()/atof() with std::stoX()
2024-07-30 16:25:39 -04:00
7b2c7e0df8
new code owner
2024-07-30 16:17:24 -04:00
5016a0848f
make compatible with per-type and per-atom masses
2024-07-30 16:16:05 -04:00
1254d579f7
reduce compiler warnings, remove dead code, follow LAMMPS conventions more closely
2024-07-30 16:13:06 -04:00
701280a648
lower GSL version requirement for compatibility with more (Linux) systems
2024-07-30 15:20:48 -04:00
b6834f33c0
modernize, more selective argument checking, better error messages
2024-07-30 14:21:56 -04:00
75b09ed143
discuss in more detail MPI support in PyLammps. Some small improvements in MPI support
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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
a5a0620dca
When KOKKOS has been compiled with GPU support the GPU *must* be used
2024-07-30 10:35:15 -04:00
bd2e071ef0
clarify that hybrid styles also do not write coeff data to data files
2024-07-30 08:59:51 -04:00
208216ba3d
Merge branch 'kokkos-amd-gfx1103-support' into collected-small-fixes
2024-07-30 08:46:22 -04:00
cb6e71b72f
fix typo
2024-07-30 08:46:01 -04:00
1c40cd1c22
avoid segfault
2024-07-30 08:45:01 -04:00
0ea45d89d9
clarify that all hybrid styles do not write Coeff sections
2024-07-30 05:45:24 -04:00
620af2599b
use std::stoX() functions
2024-07-30 03:57:23 -04:00
92cbbaab6a
no longer used
2024-07-30 03:54:47 -04:00
a75862088a
replace atof() with std::stod()
2024-07-30 03:43:26 -04:00
f0e9d0c96d
update comment
2024-07-30 03:39:03 -04:00
5082d15844
use std::stoXX() functions and check for incomplete conversions and exceptions
2024-07-30 03:38:53 -04:00
d2b12372f1
not used anymore
2024-07-30 01:31:56 -04:00
9aadb16c06
not used anymore
2024-07-30 01:31:38 -04:00
1035dcf735
get rid of ATOBIGINT
2024-07-30 01:18:22 -04:00
95513838da
fix typo
2024-07-30 00:54:12 -04:00
361b8c25c4
use c++11 function to convert strings to numbers
2024-07-30 00:34:12 -04:00
d5e57ac02d
reimplement using C++11
2024-07-30 00:33:44 -04:00
60d118a41a
update to current list of compression tools
2024-07-29 20:13:27 -04:00
1d5aa19e4f
document on-the-fly decompression for file viewer
2024-07-29 20:13:09 -04:00
f3c1697b10
support reading compressed files, same as LAMMPS itself.
2024-07-29 20:01:06 -04:00
9af53e3af8
portability
2024-07-29 20:00:30 -04:00
afcf00c399
update
2024-07-29 19:59:36 -04:00
6eb3679468
add commented out commands for visualization with LAMMPS-GUI
2024-07-29 19:59:22 -04:00
e1f17cec7d
update list of supported devices
2024-07-29 17:11:51 -04:00
41254b26c7
backward compatibility not needed
2024-07-29 17:01:34 -04:00
2f2412bd95
correctly use versionchanged command
2024-07-29 15:24:05 -04:00
6bb89f6a14
Merge branch 'develop' into collected-small-fixes
2024-07-29 15:17:55 -04:00
04f7aaca26
Merge pull request #4243 from jtclemm/sph-update
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Cleaning up and fixing bug in SPH package
2024-07-29 15:16:48 -04:00
a00b396159
re-enabled unit test
2024-07-29 15:12:16 -04:00
dc7768105a
Merge remote-tracking branch 'github/fix_issues' into collected-small-fixes
2024-07-29 15:10:39 -04:00
