4e0bf6137d
Merge pull request #4110 from uf3/ml-uf3
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Implementation of pair_style uf3 and uf3/kk
2024-06-19 11:43:32 -04:00
f442cb4f65
add unit tests for pair style hybrid/molecular
2024-06-09 11:44:35 -04:00
f5253eb926
Merge pull request #4174 from akohlmey/atom-map-library-interface
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Add support for extracting a few more properties and the Atom::map() function to the library interface
2024-06-04 13:23:31 -06:00
8ea31bb5c8
add some unit tests for python wrapper of lammps_map_atom()
2024-05-25 05:59:25 -04:00
3701d330c4
add unit test for new library function and settings
2024-05-24 23:03:53 -04:00
371ec2036f
support trailing brackets for sort() and rsort()
2024-05-23 01:24:41 -04:00
c95389d58c
add unit tests for sort() and rsort() special function
2024-05-22 23:57:13 -04:00
9e755cd0af
Merge branch 'lammps:develop' into ml-uf3
2024-05-13 15:10:58 -04:00
400070d038
catch command errors
2024-04-22 21:28:56 -04:00
f66ae5c285
output verbose info
2024-04-22 21:23:42 -04:00
42a4e63061
Merge branch 'lammps:develop' into ml-uf3
2024-04-17 16:45:33 -04:00
27266e72c4
Merge pull request #3984 from lammps/general-triclinic
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Add suppport for general triclinic simulation boxes and systems
2024-04-16 21:04:59 -04:00
f6c8bd1178
Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file
2024-04-15 10:51:39 -04:00
01b1d047a2
Merge branch 'lammps:develop' into ml-uf3
2024-04-13 18:56:07 -04:00
5af3626cf7
adjust test coeffs to be numerically stable
2024-04-13 11:43:30 -04:00
17d04ce41a
Merge remote-tracking branch 'github/develop' into restricted-angle
2024-04-13 02:45:53 -04:00
b36f49c34c
adjust epsilon for arm64 platform
2024-04-10 18:05:21 -04:00
dbb23b6006
Merge branch 'develop' into pedone-potentials
2024-04-10 18:02:31 -04:00
9f88867b37
update parsing of file and atomfile variable files
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this allows to handle comments and empty lines everywhere for atomfile
and file variables and in a consistent manner since it used utils functions.
also error messages are improved and more specific.
2024-04-10 03:08:08 -04:00
a2ee2d57be
add OPENMP version and apply clang-format
2024-04-09 07:55:26 -04:00
67faeb0130
correct sign for repulsive term
2024-04-09 07:45:44 -04:00
0021042dab
add test
2024-04-09 00:57:26 -04:00
905ceb98f1
merge in current develop
2024-04-05 09:36:29 -06:00
a51174f6c3
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
21745538a7
Revert "change ordering of eigenvalues in jacobi3() function. update tests."
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This reverts commit c4eadd3a59
2024-04-02 23:02:04 -04:00
1ef7b8132c
Updated A_A.uf3 to Nb_Nb.uf3 and A_A_A.uf3 to Nb_Nb_Nb.uf3
2024-04-02 13:16:00 -04:00
428e22666d
add unit test inputs for new styles
2024-03-29 21:15:25 -04:00
a6e5c8b981
update more files and docs for .uf3 potential file extension
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also remove redundant files
2024-03-28 17:32:07 -04:00
f8d8ed0946
use correct character class escapes
2024-03-27 17:52:13 -04:00
c4eadd3a59
change ordering of eigenvalues in jacobi3() function. update tests.
2024-03-26 01:52:07 -04:00
5c536c8290
Added ml-uf3 unittest
2024-03-25 12:11:05 -04:00
01d412bdbf
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
c7b622699d
regenerate test reference data
2024-03-04 09:46:34 -05:00
3f91ee142b
Merge branch 'develop' into electrode
2024-03-04 09:31:07 -05:00
0d37dddc9e
restore correct formatting to meam_force.cpp and port changes to KOKKOS
2024-02-28 17:19:52 -05:00
a3f2c5b884
no longer need to boost neighbor one in rebomos unit test
2024-02-23 16:48:03 -05:00
d6d9a91126
add rebomos potential with examples and unit test
2024-02-22 09:13:21 -05:00
835b65b644
Merge branch 'develop' into general-triclinic
2024-02-21 14:53:32 -07:00
245f8c2fad
silence compiler warnings
2024-02-09 10:43:38 -05:00
f8885cb266
implement clang-tidy fixes
2024-02-09 06:22:10 -05:00
dbdcfc5c97
Merge branch 'develop' into general-triclinic
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# Conflicts:
# src/atom.cpp
2024-02-06 19:21:50 -05:00
d3784154bf
Merge pull request #4041 from akohlmey/test-fix-numdiff
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Add fix numdiff based tests for bonded interactions
2024-02-06 14:15:28 -05:00
17f869bf5e
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:20:35 -05:00
5599d1843a
update syntax
2024-01-31 19:56:36 -05:00
35215606e8
Merge remote-tracking branch 'lammps/develop' into merge-develop
2024-01-31 14:41:36 +01:00
7905e5d146
Merge branch 'develop' into general-triclinic
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# Conflicts:
# src/atom.cpp
2024-01-29 21:05:21 -05:00
75c20aa5a5
Merge branch 'develop' into test-fix-numdiff
2024-01-26 23:21:44 -05:00
4082ca077e
Merge branch 'develop' into consolidate-sphere-omega-flag
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# Conflicts:
# src/compute_temp_sphere.cpp
2024-01-25 17:57:53 -05:00
9cae812c51
Merge branch 'develop' into general-triclinic
2024-01-25 09:04:46 -05:00
4a13fe68e0
add tests for new library APIs
2024-01-24 04:47:59 -05:00
