4ed98083e0
Merge branch 'develop' into always-exceptions
...
# Conflicts:
# src/library.cpp
2023-08-03 16:50:50 -04:00
b0b26d9d3a
silence compiler warning
2023-06-29 07:32:52 -04:00
fc365d3d5f
Merge branch 'develop' into always-exceptions
2023-06-22 10:53:36 -04:00
a3de790a0d
include git descriptor info when compiling develop or maintenance version
2023-06-17 15:01:17 -04:00
0cd5ae5f2e
remove -DLAMMPS_EXCEPTIONS and always enable the corresponding code paths
2023-04-15 17:49:08 -04:00
10b20ec647
more examples in QUANTUM/LATTE
2023-02-08 12:48:50 -07:00
12b930b0a6
updated string
2023-01-05 17:13:21 +01:00
cd9e56469f
updated output format
2023-01-04 12:00:08 +01:00
d47acfc0c4
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
2022-12-28 07:01:47 +01:00
f0244255ff
improve warning message
2022-12-08 13:35:41 -05:00
4392b9c8cb
store LAMMPS version of restart, if initialized from restart file
2022-11-10 02:24:50 -05:00
ccea984c4c
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -04:00
e0181e8c46
refactor handling of pair/only flag for GPU and KOKKOS
2022-10-28 16:38:11 -04:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
676dfe0e64
add -nonbuf flag to help output
2022-10-19 14:44:57 -04:00
c898eae40a
simplify
2022-10-19 14:31:42 -04:00
0382b33c73
preserve suffixp during clear command
2022-10-19 12:08:05 -04:00
78305edf71
delete atomfile style variables with clear command
2022-10-18 07:34:06 -04:00
c47b16c358
cosmetic
2022-10-14 05:08:24 -04:00
5582dbc3d3
handle the case of using -pk pair/only on
2022-10-08 10:33:08 -04:00
079351e081
Don't unnecessarily reissue package command in post_create() via suffix
2022-10-06 21:30:54 -07:00
631f33feb5
remove redundant calls
2022-08-10 06:57:59 -04:00
5c589dbe20
add -nonbuf / -nb command line flag to disable buffering for screen and logfile
2022-08-09 15:52:47 -04:00
b5d5654399
Merge branch 'develop' into long-string-variables
2022-07-02 11:30:16 -04:00
39b01a901f
print warning when using I/O redirection with parallel runs
2022-07-02 11:30:09 -04:00
12d6983c9b
more example bug fixes
2022-06-15 17:08:54 -06:00
a5745d925a
new examples and debugging code changes
2022-06-14 17:29:01 -06:00
01bd3d1da0
add functionality to auto-load plugins
2022-03-11 05:52:26 -05:00
d391ae845b
convert static class members with git info to functions to simplify auto-export on Windows
2022-01-27 17:20:05 -05:00
3dcfc0dfc6
skip redundant KOKKOS host/device styles info/help lists
2021-12-22 20:13:30 -05:00
1247f4d67b
add function to print information about available compressions tools
2021-10-26 20:00:55 -04:00
1cd0551197
more direct version of clearing out loaded plugins
2021-10-19 08:27:49 -04:00
f9e99f1f4c
wipe out all loaded plugins before destroying the LAMMPS instance
2021-10-18 18:04:04 -04:00
26b368848b
Add support for an "Update #" appendix to the version string
...
This is for informative output only, so that any code depending
on the LAMMPS_VERSION define will not have to be changed and no
warnings will be printed etc.
2021-10-17 18:06:29 -04:00
47523da16b
allow single precision FFT introspection
2021-10-15 20:03:39 -04:00
afad3f42d5
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-13 21:15:16 -04:00
50d997526c
a few more MSVC++ tweaks for improved compatibility and fewer warnings
2021-10-06 16:18:21 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
ee594a879b
make use of platform::putenv()
2021-10-04 22:39:43 -04:00
40f683c1a7
use platform functions to handle piping help output to a pager when on a console
2021-10-04 18:14:21 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
f641b1c659
final chunk of changes to apply utils::logical()
2021-09-23 07:30:40 -04:00
914f035475
a few more converted commands and updates for unit tests
2021-09-21 17:23:41 -04:00
6227396afd
for consistency with utils::logical()
2021-09-21 14:15:23 -04:00
12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
5a6c1abeed
dead code removal
2021-09-17 22:53:59 -04:00
a71b77c06e
simplify. use utils::strdup() more.
2021-09-17 22:51:59 -04:00
