22efbaf977
Output Capture has to replace FD 1 to work properly in Jupyter
2022-02-03 16:24:43 -05:00
050ce421e9
PyLammps: alternative OutputCapture using tempfiles
2022-02-03 16:24:43 -05:00
f804ea89b9
skip force test requiring cp command
2022-02-03 16:13:07 -05:00
2a7823686d
use introspection to check for Kokkos::OpenMP only when it is enabled
2022-02-03 16:08:00 -05:00
6bfb7a5521
require OpenMP 4 or later for KOKKOS with OpenMP enabled
2022-02-03 16:07:33 -05:00
f550460ecd
Update CMakeSettings.json
2022-02-03 15:44:55 -05:00
36c1db820f
Add command styles to PyLammps auto-completion
2022-02-03 15:44:55 -05:00
41da32d7de
Use modernized LAMMPS Python interface instead of output parsing for Atom properties
2022-02-03 15:44:55 -05:00
3ba85bc68d
replace VLA with explicit new/delete
2022-02-03 15:23:09 -05:00
2627e404b0
Add csforce field to numpy_wrapper detection
2022-02-03 15:14:22 -05:00
c6a17b900e
just call exit() on windows instead forwarding the SEGV signal
2022-02-03 13:31:24 -05:00
b7b7a74c52
when building KOKKOS as part of the LAMMPS build, always build static libs
2022-02-03 12:23:25 -05:00
82ac7c9e12
Merge remote-tracking branch 'origin/develop' into python_use_setuptools
2022-02-02 11:47:13 -05:00
efcb402fdc
Merge pull request #3111 from stanmoore1/kk_compile
...
Changes needed to compile LAMMPS with Kokkos upstream
2022-02-02 11:45:55 -05:00
d9c51ca124
Make sure LAMMPS and unit tests use same Python version
2022-02-02 11:44:25 -05:00
172f88a0d5
Merge pull request #3104 from ohenrich/cg-dna
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CG-DNA unit test and performance enhancement
2022-02-01 18:30:13 -05:00
8f07289ed7
Changes needed to compile LAMMPS with latest Kokkos develop
2022-02-01 15:00:40 -07:00
e15ca1eeef
Fix bug in dump balance
2022-02-01 10:23:25 -08:00
fa200f606b
Update from upstream
2022-01-31 20:01:10 -07:00
76c57d54c1
Merge pull request #3102 from akohlmey/mpi-stubs-simplify
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Porting unit tests to run natively on Windows
2022-01-31 21:37:48 -05:00
705bfc10a1
Merge pull request #3100 from rbberger/kokkos_cleanup
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Refactor some declarations in KOKKOS package
2022-01-31 19:35:55 -05:00
fad47312e6
Update from upstream
2022-01-31 16:31:46 -07:00
91614b64d2
Update from upstream
2022-01-31 15:42:05 -07:00
a6a2492282
Merge pull request #3082 from stanmoore1/reax_count
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Improve PairReaxFFKokkos neigh list algorithm
2022-01-31 17:26:25 -05:00
b2916339a4
Add NeedDup_v and AtomicDup_v helpers to KOKKOS
2022-01-31 13:42:03 -05:00
a124ee4f44
Merge pull request #2233 from charlessievers/OptimizedDynamicalMatrix
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Dynamical_matrix and third_order features+update
2022-01-31 12:57:28 -05:00
dd416f61b5
Rename function to avoid warning
2022-01-31 10:47:56 -07:00
cfd720e1fc
Remove another volatile return type to avoid warning
2022-01-31 09:58:44 -07:00
5d28d06a3c
Fix compiler warning
2022-01-31 09:47:32 -07:00
f537a31c19
Unify comment style
2022-01-31 09:25:25 -07:00
5142d8e968
Merge remote-tracking branch 'origin/develop' into kokkos_cleanup
2022-01-31 11:04:41 -05:00
9a81dc58a1
Merge remote-tracking branch 'origin/develop' into kokkos_unittests
2022-01-31 11:04:18 -05:00
d80ba0d57a
Merge branch 'develop' into mpi-stubs-simplify
2022-01-30 17:19:26 -05:00
7ee7d0c570
apply clang-format
2022-01-30 17:18:40 -05:00
3707b327c0
improve portability of python result value string conversion
2022-01-30 16:52:38 -05:00
a8a76dbbe2
port python module and package tests to be windows compatible. refactor environment processing
2022-01-30 16:48:47 -05:00
2e39971cbc
re-enable python module tests on windows
2022-01-30 16:48:11 -05:00
579ac61b5b
refactor environment variable settings. make windows compatible
2022-01-30 16:47:52 -05:00
fea41d5458
make windows compatible
2022-01-30 16:47:17 -05:00
af8d1bd768
fix typo
2022-01-30 09:00:39 -05:00
65b198f986
Revert "temporarily switch repo and branch to run on"
...
This reverts commit 213259b732
2022-01-30 08:48:52 -05:00
4b22962ec1
roll back MPI target alias change one more time. must wait until CMake 3.11 or later is minimum
2022-01-30 08:47:46 -05:00
f8a4006da7
must promote imported target to global scope in order to be able to alias it
2022-01-30 08:32:21 -05:00
dc0e013297
create alias target MPI::ANY_CXX to be used instead of MPI::MPI_CXX
...
With this alias it is possible to transparently refer to either the
real imported MPI library or to the MPI stub library. this further
reduced the need for if statements related to MPI. Some uses of
MPI::MPI_CXX remain but they are all in branches of the script code
where BUILD_MPI is enabled and thus the imported target will be present.
2022-01-30 07:48:16 -05:00
99cb494594
remove automatic generated tag
2022-01-30 07:08:15 -05:00
b17d8b4494
add building and running unit tests
2022-01-30 05:54:35 -05:00
213259b732
temporarily switch repo and branch to run on
2022-01-30 05:54:21 -05:00
4bb7457d6e
add option to allow skipping tests by setting a no${CMAKE_SYSTEM_NAME} tag
2022-01-30 05:14:57 -05:00
923b0cfc46
allow to override the LAMMPS dll location on windows
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this is to work around the situation that windows
has no equivalent to LD_LIBRARY_PATH (short of augmenting %PATH%,
which is tricky for CMake before 3.20)
2022-01-30 05:13:17 -05:00
a8632d5cb6
always have the lib prefix on the LAMMPS library (windows may drop it on the .dll file)
2022-01-30 05:11:32 -05:00
