|
|
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
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
# Conflicts:
# src/atom.cpp
|
2024-02-06 19:21:50 -05:00 |
|
|
|
d3784154bf
|
Merge pull request #4041 from akohlmey/test-fix-numdiff
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
# 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
# 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
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
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 |
|
|
|
a6b0c349d8
|
update unit test data for corrected angle style cosine/periodic
|
2024-01-12 18:45:10 -05:00 |
|
|
|
2b04d23504
|
update unit test data for corrected angle style cosine/periodic
|
2024-01-12 18:43:19 -05:00 |
|
|
|
7a7492b757
|
cosmetic
|
2024-01-12 18:42:16 -05:00 |
|
|
|
c6d1cbef5a
|
Merge branch 'develop' into general-triclinic
|
2024-01-04 21:10:50 -05:00 |
|
|
|
c964d8cda8
|
skip python tests using numpy that fail randomly on macOS
|
2023-12-22 11:35:35 -05:00 |
|
|
|
dedbd8f6db
|
improvements from clang-tidy
|
2023-12-21 14:25:31 -05:00 |
|
|
|
de066bcde0
|
Merge remote-tracking branch 'lammps/develop' into electrode
|
2023-12-21 14:13:16 +01:00 |
|
|
|
94b62fa98b
|
tweak epsilon
|
2023-12-17 21:22:33 -05:00 |
|
|
|
15a7b93361
|
relax epsilon to be compatible with most recent GCC compilers on Fedora 39
|
2023-12-16 17:40:31 -05:00 |
|
|
|
1e0d0e327c
|
Merge pull request #4004 from akohlmey/collected-small-changes
Collected small changes and updates
|
2023-12-13 16:25:16 -05:00 |
|
