3ea74b1725
update atom_style template test for added charge
2024-08-21 16:20:17 -04:00
c968787c41
fix molecule add for MESH and remove 'not compatible' error message
2024-08-21 16:19:09 -04:00
3aadd8bd84
fix typo in comment
2024-08-20 19:12:27 -04:00
cac0c56687
add charge to atom style template
2024-08-20 19:12:09 -04:00
d75fe348f1
bugfix for compute_scalar() to work, test PASSED
2024-08-20 05:40:02 -04:00
5f5e2d9a64
added fix nve/limit/kk
2024-08-19 20:58:41 -04:00
90aaaea75a
cleanup
2024-08-09 03:05:23 -04:00
ce4e01fb78
author information only in cpp, kokkos version needs protected instead of private variables
2024-08-07 00:12:11 -04:00
1166531594
add 4 units tests for fix wall/region/kk
2024-08-06 01:24:21 -04:00
f6ea649585
add fix wall/region/kk
2024-08-05 06:30:01 -04:00
d1804fc776
Merge branch 'alphataubio-kokkos-bio' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-bio
2024-08-04 17:38:21 -04:00
d0b023e6b5
Merge branch 'lammps:develop' into alphataubio-kokkos-bio
2024-08-01 16:18:15 -04:00
4bec1788a6
make operator and inline functions const, plus remove printf debugging
2024-08-01 01:31:11 -04:00
fbf1451a2f
add more crossterms to cmap unit test
2024-08-01 01:28:57 -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
3da8e9a9a5
add cmap unit test
2024-07-31 12:59:24 -04:00
4f89b0b783
first draft fix cmap/kk
2024-07-31 12:58:14 -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
4a972c4311
fix recenter/kk works with coords, init, null plus 3 tests
2024-07-30 04:28:40 -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
53ae731e09
first draft fix recenter/kk and unit test
2024-07-30 03:30:38 -04:00
bbe1ba4499
Merge branch 'lammps:develop' into alphataubio-kokkos-bio
2024-07-30 02:09:44 -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
