b6822a18f7
Merge branch 'Elastic_stress' of github.com:Bibobu/lammps into Elastic_stress
2022-02-06 20:04:51 +01:00
a110b1d475
1) Added born_matrix method to bond_harmonic, angle_cosine_squared and dihedral_nharmonic
...
2) Changed compute_born_matrix so it can takes arguments pair bond angle dihedral to output only selected elements. Also moved flags to creator method and added error/warning messages
2022-02-06 20:00:55 +01:00
2548c49876
use fmtlib for formatted output
2022-02-05 17:01:47 -05:00
8209ae9513
fix optional argument parsing bug
2022-02-05 17:01:13 -05:00
59def25eb6
tweak test epsilon for portability
2022-02-05 16:08:43 -05:00
d91c1ff1f0
Merge pull request #3110 from stanmoore1/dump_balance
...
Fix issue in new dump balance command
2022-02-05 15:56:17 -05:00
4de02c7f2f
Tweaked input script
2022-02-04 16:28:29 -07:00
a2ff443838
Use utils::flush_buffers() in error.cpp and thermo.cpp
2022-02-04 18:00:47 -05:00
bae6526b5f
Add missing doc entry
2022-02-04 17:55:37 -05:00
50a7d4e7fc
Add utils::flush_buffers()
2022-02-04 17:53:36 -05:00
ea0f31c997
Update SWIG library interface
2022-02-04 17:43:17 -05:00
f45663bfc2
Simplify loop structure to fix issues
2022-02-04 11:45:28 -08:00
0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
293d529ee9
Add lammps_flush_buffers() library function
2022-02-04 10:40:05 -05:00
c0bae49956
simplify with new API and address coverity scan warning
2022-02-04 07:28:59 -05:00
652ff43f64
Got a good match with some Born elements with P != 0
2022-02-03 21:58:25 -07:00
ea0b4f0f33
Got a good match with some Born elements with P != 0
2022-02-03 18:16:21 -07:00
c0ee491f18
protect unconditional "#pragma GCC" with if defined(__GNUC__)
2022-02-03 19:47:52 -05:00
7cd9975e29
Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
2022-02-03 17:44:47 -07:00
6edb50b405
Force Python version in GH MSVC test
2022-02-03 18:08:17 -05:00
9bfd6375eb
avoid triggering bogus make file target errors
2022-02-03 18:00:34 -05:00
7d0b4cc131
make portable to cross-compiler
2022-02-03 18:00:12 -05:00
330dd6a7a8
Documentation update for maxtries & exclude
2022-02-03 23:18:51 +01:00
8fbaaffd3e
remove incorrect scope
2022-02-03 17:16:20 -05:00
2137ad04fd
remove non-portable custom (and unused) profiling support code
2022-02-03 17:13:10 -05:00
a56922edc9
include PYTHON package in windows test build
2022-02-03 16:55:26 -05:00
75f389f70c
Enable PyLammps unit test, require NumPy
2022-02-03 16:24:43 -05:00
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
b06d4a3300
exclude_cutoff to exclude_radius
2022-02-03 21:58:14 +01:00
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
...
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
...
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
...
Refactor some declarations in KOKKOS package
2022-01-31 19:35:55 -05:00
1da12feafc
Prepared for implementation of exclude
...
- maxtries returned as separate option
- errors for incompatible options (var with single + new)
2022-02-01 00:46:15 +01:00
