|
|
b56df94b34
|
first attempt at adding a default kspaceflag to gmres
|
2022-10-10 11:04:04 -05:00 |
|
|
|
be208f037d
|
quick doc updates
|
2022-10-10 11:04:04 -05:00 |
|
|
|
b3fa2b7c4f
|
update of DIELECTRIC package documentation and examples
|
2022-10-10 11:03:52 -05:00 |
|
|
|
341bb57555
|
Update Install.py
|
2022-10-10 08:45:33 -07:00 |
|
|
|
c7560a63e3
|
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
|
2022-10-10 14:14:09 +02:00 |
|
|
|
1e1311cf40
|
Merge pull request #3478 from wmbrownIntel/gpu_init_fix
GPU Package Initialization Fixes
|
2022-10-09 17:57:12 -04:00 |
|
|
|
0998888947
|
Merge pull request #3456 from akohlmey/fix-cmake-python-install
Update "make install" for CMake to use pip for building/installing the LAMMPS python module
|
2022-10-08 17:21:24 -04:00 |
|
|
|
50263021b6
|
must check for DESTDIR environment variable during "make install" NOT during configuring
|
2022-10-08 16:17:57 -04:00 |
|
|
|
878c56da69
|
revert to using --prefix, but only use --root when DESTDIR is set
|
2022-10-08 15:39:03 -04:00 |
|
|
|
e661297838
|
move pointer initialization to initializer list. modernize error messages.
|
2022-10-08 11:33:38 -04:00 |
|
|
|
90b590dd3b
|
synchronize intel compiler flag tweaks with cmake, turn off one more warning
|
2022-10-08 10:54:33 -04:00 |
|
|
|
5582dbc3d3
|
handle the case of using -pk pair/only on
|
2022-10-08 10:33:08 -04:00 |
|
|
|
7c9666798e
|
whitespace
|
2022-10-08 09:34:20 -04:00 |
|
|
|
7551c0a3ca
|
GPU Package: Documenting some additional preprocessor flags, updating oneapi Makefile.
|
2022-10-07 22:44:21 -07:00 |
|
|
|
4ce966e500
|
Prevent segfault from wild pointer
|
2022-10-07 15:50:31 -07:00 |
|
|
|
f70ac64c5d
|
Fix obscure bug in Kokkos neigh list build
|
2022-10-07 16:25:38 -06:00 |
|
|
|
60c12540db
|
Merge branch 'develop' into fix-cmake-python-install
|
2022-10-07 17:04:29 -04:00 |
|
|
|
5a98a38e24
|
GPU Package: Switching to parallel GPU initialization / JIT compilation.
|
2022-10-07 13:25:14 -07:00 |
|
|
|
f715f174bb
|
GPU Package: Print OCL platform name to screen when multiple platforms
|
2022-10-06 21:40:42 -07:00 |
|
|
|
079351e081
|
Don't unnecessarily reissue package command in post_create() via suffix
|
2022-10-06 21:30:54 -07:00 |
|
|
|
a6a39d47e1
|
Fixing potential issues with automatic splitting of accelerators for NUMA.
|
2022-10-06 20:48:02 -07:00 |
|
|
|
e9f39f85d2
|
Fixing issue where shared main memory property only set for NVIDIA devices.
|
2022-10-06 20:05:33 -07:00 |
|
|
|
eca8b77c84
|
Merge branch 'lammps:develop' into doc-fixes
|
2022-10-05 22:47:48 -05:00 |
|
|
|
967c84cb69
|
Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
|
2022-10-05 21:20:06 -04:00 |
|
|
|
7157643fdd
|
Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
|
2022-10-05 20:16:13 -04:00 |
|
|
|
3a4d4b0756
|
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
|
2022-10-05 14:30:30 -05:00 |
|
|
|
e3b5514b62
|
I just learned that FORALL is obsolescent in Fortran 2018; removed
|
2022-10-05 14:30:02 -05:00 |
|
|
|
9abc0b6c11
|
Merge branch 'lammps:develop' into doc-fixes
|
2022-10-05 14:13:08 -05:00 |
|
|
|
723255bf7e
|
Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
|
2022-10-05 10:52:36 -04:00 |
|
|
|
80da4c307c
|
silence compiler warnings, avoid integer or buffer overflows
|
2022-10-05 10:52:17 -04:00 |
|
|
|
f279b5d042
|
Math fixes and other edits for fix_brownian.rst
|
2022-10-04 22:36:30 -05:00 |
|
|
|
93841b939e
|
add test for compute chunk/spread/atom and compute global/atom
|
2022-10-04 21:24:59 -04:00 |
|
|
|
3c11fa39b6
|
Doc edits for mdi.rst
|
2022-10-04 18:49:35 -05:00 |
|
|
|
e51be5d6e0
|
Need desul library
|
2022-10-04 15:00:14 -06:00 |
|
|
|
6ebd520b4f
|
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
|
2022-10-04 14:59:48 -06:00 |
|
|
|
3b3deb3a6a
|
Merge pull request #3471 from rohskopf/pair-zero-full
Optional full neighbor list with pair zero
|
2022-10-04 16:49:45 -04:00 |
|
|
|
923caf6281
|
Update CMake
|
2022-10-04 14:14:45 -06:00 |
|
|
|
f9f9e44f2d
|
Update Kokkos library in LAMMPS to v3.7.0
|
2022-10-04 14:04:40 -06:00 |
|
|
|
82d6c1de99
|
recover MDI library build with windows cross-compilation
|
2022-10-04 15:48:01 -04:00 |
|
|
|
7fa020e574
|
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
|
2022-10-04 14:35:35 -05:00 |
|
|
|
8fd19fe7fe
|
Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
|
2022-10-04 14:35:24 -05:00 |
|
|
|
8be7634b5f
|
Merge branch 'collected-small-changes' into pair-zero-full
|
2022-10-04 14:36:02 -04:00 |
|
|
|
7f90e43d0a
|
must skip test for pair style list, if MISC package is not available
|
2022-10-04 14:34:52 -04:00 |
|
|
|
017ea1ace9
|
Merge branch 'develop' into collected-small-changes
|
2022-10-04 14:34:24 -04:00 |
|
|
|
dd072f7e08
|
Merge pull request #3473 from TerrySuun/develop
Added quartic function for explicit pair interaction in pair_style list.
|
2022-10-04 13:27:36 -04:00 |
|
|
|
74705c8111
|
port error check test from fortran wrapper to c-library interface test
|
2022-10-04 09:27:52 -04:00 |
|
|
|
b0e3c2a440
|
retrieving the error message clears the error status
|
2022-10-04 09:16:15 -04:00 |
|
|
|
90e820e8ec
|
format mpirun/mpiexec consistently
|
2022-10-04 08:55:53 -04:00 |
|
|
|
3ff203b705
|
add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
|
2022-10-04 07:03:13 -04:00 |
|
|
|
f2b3d8e8c3
|
use morse interaction energy from bond style morse not pair style morse
|
2022-10-04 07:02:44 -04:00 |
|
