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
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
428e22666d
add unit test inputs for new styles
2024-03-29 21:15:25 -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
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
0d8f549e33
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
af60285a3f
Merge pull request #4048 from akohlmey/lepton_updates
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Update LEPTON styles for more flexibility
2024-01-18 16:34:38 -05:00
8cf2705d68
Merge branch 'develop' into general-triclinic
2024-01-18 15:01:09 -05:00
fe1b568241
Merge pull request #4046 from akohlmey/molecule-dipole
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Add support for Dipoles section to molecule files
2024-01-18 14:57:01 -05:00
90a79d9a4b
change unit test to include expressions with constant force or potential
2024-01-18 11:06:52 -05:00
73194764e9
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
5304c43fef
add test for exceptions and evaluation of compiled expressions
2024-01-18 04:32:20 -05:00
f23ba8fbad
make certain temporary test files are deleted
2024-01-16 17:54:08 -05:00
f5cbef8b12
fix typo
2024-01-16 15:57:42 -05:00
deb8416630
update tests for echoing the title line of molecule files
2024-01-16 13:53:07 -05:00
103d8cadb9
add unit tests for dipoles in molecule files
2024-01-16 13:05:49 -05:00
9587e92a3c
increase numdiff fudge factor so that individual epsilons need to be changed less
2024-01-13 10:33:13 -05:00
f93032b903
skip failing numdiff tests for now
2024-01-13 04:26:08 -05:00
0d64aa375d
tweak epsilon to pass numdiff tests
2024-01-13 04:05:34 -05:00
c340accb0a
skip numdiff tests for linear tables (for now?)
2024-01-12 19:00:07 -05:00
e51a44862c
add fix numdiff test to check consistency between energy and force for bonded interactions
2024-01-12 18:59:43 -05:00
