f1f2cebf98
Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
2022-02-19 17:59:27 -07:00
c8ae3c45ac
Removed cij_nvt directory and updated RADME
2022-02-19 17:09:39 -07:00
335fa2e742
Addd born/matrix numdiff to example
2022-02-19 17:07:21 -07:00
563f98b898
Some changes in examples directory, nothing important for now
2022-02-12 12:38:58 +01:00
397889e697
Modifications to virial addon contributions
2022-02-10 19:55:23 -07:00
4f36dad942
Removed the bogus loop in numdiff and manually se the factors in numdiff.
2022-02-10 11:51:03 +01:00
4d6fcb3a8b
Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
2022-02-08 16:46:23 +01:00
9ed13157eb
Added examples/cij_nvt/in.lj* changes to make Git happy.
2022-02-08 16:42:33 +01:00
9833e5bc66
Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
2022-02-08 16:40:52 +01:00
b75c306543
Merge pull request #3035 from rbberger/kokkos_unittests
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Add force style tests for Kokkos OpenMP
2022-02-07 19:57:09 -05:00
e4b5245f4d
Merge pull request #3116 from akohlmey/build-kokkos-staticlib
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Build KOKKOS package updates for Python module and Windows compatibility
2022-02-07 16:36:46 -05:00
35a4c0f501
skip tests that fail with Kokkos+OpenMP
2022-02-07 16:15:32 -05:00
2dfeb96fda
Merge pull request #3115 from rbberger/pylammps_update
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PyLammps update
2022-02-07 15:09:10 -05:00
093c54d8ed
update to use settings from upstream
2022-02-07 14:42:07 -05:00
a7084c8fdb
Merge remote-tracking branch 'origin/develop' into kokkos_unittests
2022-02-07 13:04:59 -05:00
ba89ad546a
Tried to make the fusion with Aidan Thomps modification of compute_born + several headers issues (essentially adding override flag to virtual methods)
2022-02-07 00:12:27 +01:00
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
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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
d91c1ff1f0
Merge pull request #3110 from stanmoore1/dump_balance
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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
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
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
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
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
efcb402fdc
Merge pull request #3111 from stanmoore1/kk_compile
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Changes needed to compile LAMMPS with Kokkos upstream
2022-02-02 11:45:55 -05:00
