|
|
34e54dbfc9
|
grammar
|
2023-01-11 22:30:06 -05:00 |
|
|
|
27961907ad
|
small doc tweaks
|
2023-01-11 21:23:57 -05:00 |
|
|
|
00908fef17
|
gather Kokkos device/arch settings and print in summary
|
2023-01-11 18:14:58 -05:00 |
|
|
|
ee77055e49
|
make consistent
|
2023-01-11 06:46:02 -05:00 |
|
|
|
91cfe90aa3
|
add missing tracking of updated file lists from globbing in the LEPTON package
|
2023-01-11 01:09:54 -05:00 |
|
|
|
5dd8a33abe
|
improve error message
|
2023-01-10 21:07:45 -05:00 |
|
|
|
f42fa9c565
|
remove references to long obsolete .d dependency files
|
2023-01-10 12:32:01 -05:00 |
|
|
|
49792fd984
|
improve error checking and error messages when a pair style was use multiple times
|
2023-01-09 19:55:43 -05:00 |
|
|
|
b3396f109b
|
Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
|
2023-01-09 19:07:03 -05:00 |
|
|
|
f3b14bc39c
|
Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
|
2023-01-09 16:25:24 -05:00 |
|
|
|
f88bfbb6af
|
use enumerators for symbolic constants to flag integrator and linesearch styles
also a small update to error, warning, and info output
|
2023-01-09 13:32:04 -05:00 |
|
|
|
d907baac83
|
sync docs with fire minimizer code features
|
2023-01-09 13:30:29 -05:00 |
|
|
|
36fbf05ac0
|
Merge pull request #3590 from akohlmey/lepton-zbl
Add a custom zbl() function to lepton pair styles
|
2023-01-09 11:30:38 -05:00 |
|
|
|
0d815a09a7
|
add unit test for custom zbl() function
|
2023-01-09 07:20:44 -05:00 |
|
|
|
8e2f2922d6
|
throw exception in case an unexpected derivative is requested
|
2023-01-09 07:16:16 -05:00 |
|
|
|
f34fd96185
|
Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric
|
2023-01-09 00:26:30 -06:00 |
|
|
|
954f6ed1f3
|
fix double word
|
2023-01-08 15:51:22 -05:00 |
|
|
|
52b84c9776
|
use_qscaled must be initialized in the constructor
|
2023-01-08 14:07:46 -05:00 |
|
|
|
4ab1ce5d7d
|
consistently use Kokkos:: namespace prefix when calling deep_copy()
|
2023-01-08 11:07:47 -05:00 |
|
|
|
caa7940b34
|
fix typo
|
2023-01-08 11:03:32 -05:00 |
|
|
|
f832a7ed46
|
Merge branch 'develop' into dielectric-updates
|
2023-01-08 10:52:30 -05:00 |
|
|
|
32a6b70b01
|
whitespace
|
2023-01-08 10:52:23 -05:00 |
|
|
|
5e837d23cc
|
make sure member pointer is initialized and apply clang-format
|
2023-01-08 04:43:43 -05:00 |
|
|
|
3e06512418
|
plug small memory leak
|
2023-01-08 04:43:14 -05:00 |
|
|
|
6c914a7e37
|
add support for a custom zbl() function to lepton pair styles
|
2023-01-08 01:26:41 -05:00 |
|
|
|
d75e417a32
|
modernize error message creation
|
2023-01-07 16:39:28 -05:00 |
|
|
|
334643b300
|
avoid sprintf()
|
2023-01-07 16:13:27 -05:00 |
|
|
|
79820945f6
|
correct computation of number of packages for unit test
|
2023-01-07 15:55:04 -05:00 |
|
|
|
d572d8f051
|
avoid sprintf() through C++ features and libfmt
|
2023-01-07 15:47:46 -05:00 |
|
|
|
1556460b8f
|
silence bogus warning about atom IDs with dump image/movie
|
2023-01-07 15:18:29 -05:00 |
|
|
|
141a6208a9
|
avoid sprintf
|
2023-01-07 07:45:11 -05:00 |
|
|
|
fb3180eae8
|
silence compiler warning
|
2023-01-07 07:18:25 -05:00 |
|
|
|
fc10c9d354
|
MESONT package needs explicit dependencies because mesocnt bond depends on harmonic
|
2023-01-06 22:18:50 -05:00 |
|
|
|
d4e2200c8c
|
restore building of simple bundled libraries
|
2023-01-06 22:18:50 -05:00 |
|
|
|
f1471725e9
|
allow to always build the C++-only parts of the MESONT package
|
2023-01-06 22:18:50 -05:00 |
|
|
|
3036f8d4c6
|
Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
|
2023-01-06 22:18:50 -05:00 |
|
|
|
a7ba11fee9
|
mliappy fixes for kokkos support
|
2023-01-06 22:18:49 -05:00 |
|
|
|
6a8df032b6
|
Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
|
2023-01-06 21:55:10 -05:00 |
|
|
|
be5cede69f
|
Merge pull request #3551 from akohlmey/compute-efield-atom-wolf
Add new compute efield/wolf/atom command
|
2023-01-06 20:29:38 -05:00 |
|
|
|
aee93dbe69
|
Merge pull request #3571 from akohlmey/lepton-package
LEPTON package using the Lepton library to compute forces from expression strings
|
2023-01-06 18:41:18 -05:00 |
|
|
|
fbbe66c8bd
|
Merge branch 'develop' into lepton-package
|
2023-01-06 17:53:23 -05:00 |
|
|
|
a218071b2b
|
Merge pull request #3574 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2023-01-06 16:24:19 -05:00 |
|
|
|
b2226f9c70
|
Merge pull request #3588 from srtee/electrode-intel
simplified intel suffix styles in ELECTRODE
|
2023-01-06 15:33:00 -05:00 |
|
|
|
7fd9086c65
|
whitespace
|
2023-01-06 14:44:18 -05:00 |
|
|
|
f007eaf946
|
Merge branch 'develop' into collected-small-changes
|
2023-01-06 14:41:22 -05:00 |
|
|
|
9a8455f546
|
Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
|
2023-01-06 14:24:10 -05:00 |
|
|
|
ddc8ed8c2d
|
Merge branch 'develop' into collected-small-changes
# Conflicts:
# src/dump.cpp
|
2023-01-06 13:09:22 -05:00 |
|
|
|
f6d8df5706
|
add unit tests for lepton/coul
|
2023-01-06 13:07:55 -05:00 |
|
|
|
3878cfa9b0
|
Merge pull request #3587 from akohlmey/collected-fixes
Collected fixes subset of pull request #3574
|
2023-01-06 12:57:19 -05:00 |
|
|
|
ce1e997de0
|
do now write out per-type pair cutoff with kspace enabled
|
2023-01-06 12:12:13 -05:00 |
|
