84afef94f6
added "fix_modify test virial yes" and regenerated yaml files
2024-08-04 01:52:15 -04:00
c8c9e34e2d
significant rewrite, all 3 tests pass
2024-08-04 01:51:26 -04:00
755fdc5986
fix false negative floating point test
2024-08-04 00:07:01 -04:00
62a2486d95
virial bugfix
2024-08-02 23:59:03 -04:00
2ef1e9936f
partial bugfix (kokkos_omp test passes, fix_modify test virial yes still crashes)
2024-08-02 11:59:57 -04:00
24fc761396
remove nodiscard warning
2024-08-01 19:55:54 -04:00
f62d1b5d55
complete rewrite of kokkos version
...
- array of structs set[i] from base class, converted to view- Host, converted to execution_space
- atom->nlocal converted to atomKK->nlocal- domain converted to domainKK- class now templated for DeviceType- SCALE not implemented in kokkos version
... actually by the time i was done it was a complete rewrite of the kokkos version
2024-08-01 18:55:16 -04:00
99a2bd799e
Merge branch 'develop' into kokkos-unit-testing
2024-08-01 16:23:35 -04:00
18b3f6b4d4
Merge pull request #4250 from akohlmey/collected-small-fixes
...
Collected small changes and fixes
2024-07-31 18:21:23 -04:00
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
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
...
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
