de61b3a547
update utils::expand_args
2021-08-18 14:35:27 -04:00
0a99d338f2
update argument parsing
2021-08-18 14:35:02 -04:00
1e37d1ad7f
pretty
2021-08-18 14:34:03 -04:00
40fcfef35b
create_atoms serial build bugfix
2021-08-18 14:17:04 -04:00
355dd5db9b
include 2 use cases in doc page
2021-08-18 11:55:47 -06:00
e08c4abb4b
whitespace fixes
2021-08-18 13:06:00 -04:00
4fed16fe8b
pretty
2021-08-18 13:00:40 -04:00
f9b32f0eef
use ArgInfo class to process references to custom vectors and arrays
2021-08-18 13:00:32 -04:00
c50abed92b
recover compilation
2021-08-18 12:59:31 -04:00
c6819e30cf
simplify
2021-08-18 12:58:39 -04:00
6db856fd68
refactor dynamic constraints array
...
cannot use memory->* routines with non-primitive types
2021-08-18 11:24:32 -04:00
08e71eee6d
corrections to recent large reformatting PR
2021-08-18 10:30:35 -04:00
f30434659e
Merge branch 'master' into SLLOD-Kokkos
2021-08-18 05:55:34 -04:00
511ac49949
reformat, minor cosmetic changes
2021-08-18 05:53:23 -04:00
4876e0cbb6
Changed URLs in the headers to point to the new LAMMPS site.
2021-08-18 17:37:00 +10:00
2e59b5c4de
Fixed whitespace errors and removed some extraneous comments.
2021-08-18 15:23:46 +10:00
b385c85440
Refactored PPPMKokkos::setup_triclinic kernel indexing to be more consistent the rest of the codebase.
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This commit "fixes" the temporary solution using Kokkos::MDRange in commit a98b8bee88.
2021-08-18 15:23:46 +10:00
d7f9f9fead
Updated documentation to include Kokkos accelerated NEMD styles.
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Also tidied up header files and attribution to fit LAMMPS coding style.
2021-08-18 15:23:46 +10:00
8ae9d51466
Fixed memory issues in ComputeTempDeformKokkos.
2021-08-18 15:23:46 +10:00
8945d81be3
Added Kokkos accelerated SLLOD thermostat (nvt/sllod/kk).
2021-08-18 15:23:46 +10:00
e7ba4179a7
Added Kokkos-enabled version of compute temp/deform.
2021-08-18 15:23:46 +10:00
e400e5b6f7
Fixed bug in PPPMKokkos::setup_triclinic for MPI calculations.
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This fix should probably be considered a temporary fix - it relies on a
3-dimensional Kokkos range which seems to be disfavoured in the rest of
LAMMPS' codebase.
2021-08-18 15:23:46 +10:00
cfd9cf625d
Initial draft of Kokkos acclerated PPPM routines for triclinic cells.
2021-08-18 15:23:46 +10:00
a1dd2c7655
move inline functions from header to cpp file
2021-08-17 22:37:47 -04:00
f470964393
apply clang-format
2021-08-17 22:35:05 -04:00
96b563dffc
move common taper functions for interlayer potentials to separate header
2021-08-17 22:34:32 -04:00
bbb8adf656
update kolmogorov/crespi/z and lebedeva/z pair styles to use new file reader and unit conversion
2021-08-17 21:56:17 -04:00
58a86412ec
recover compilation
2021-08-17 16:26:59 -04:00
6dafbd2fbe
support metal2real unit conversion
2021-08-17 16:20:00 -04:00
0906e94207
small fixes
2021-08-17 16:13:01 -04:00
e5a194d8d4
sync Kokkos changes with current master
2021-08-17 14:12:47 -06:00
2bf9fa91db
more changes to merge with current master
2021-08-17 14:03:58 -06:00
4f9941e18d
support metal2real unit conversion in pair style drip
2021-08-17 15:05:23 -04:00
6d53cd1986
refactor potential file reader in pair style drip
2021-08-17 14:50:34 -04:00
96280dc185
Merge branch 'master' into fix-property-array
2021-08-17 12:19:27 -06:00
e6af1eecb8
resolved merge conflicts with master
2021-08-17 11:55:33 -06:00
82871ca515
Merge branch 'master' into interlayer-refactor
2021-08-17 13:25:13 -04:00
18cc43a560
extend ArgInfo class to also accept "i2_name" and "d2_name"
2021-08-17 12:04:58 -04:00
6ccdeafa78
reformat with clang-format
2021-08-17 10:22:42 -04:00
42fadf55cf
fix typos
2021-08-17 10:05:58 -04:00
0dbcb5dd66
replace #define with constrexpr for better compiler error reports on integer constants
2021-08-17 09:42:08 -04:00
e91185869d
fix bug in utils::fgets_trunc(). closes #2878
2021-08-17 09:38:12 -04:00
a901427ee0
Merge pull request #2876 from akohlmey/address-lgtm-issues
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Address code quality issues flagged by lgtm.com
2021-08-17 08:53:09 -04:00
436d200a9a
refactor file reader code
2021-08-16 15:29:43 -04:00
9e559de601
pretty
2021-08-16 15:21:51 -04:00
56a74bbe3d
refactor file reader code
2021-08-16 15:21:38 -04:00
6f46ac57b9
plug small memory leak in pppm/gpu
2021-08-16 13:50:43 -04:00
7efbdb24cc
fix memory leak
2021-08-15 18:39:21 -04:00
e15c51c7e1
correctly use global cutoff instead of per-type-pair cutoffs
2021-08-15 17:44:22 -04:00
cba8e8237a
avoid memory leak with MPI-IO
2021-08-13 06:25:21 -04:00
