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fe1b568241
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Merge pull request #4046 from akohlmey/molecule-dipole
Add support for Dipoles section to molecule files
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2024-01-18 14:57:01 -05:00 |
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90a79d9a4b
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change unit test to include expressions with constant force or potential
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2024-01-18 11:06:52 -05:00 |
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73194764e9
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add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
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2024-01-18 11:05:52 -05:00 |
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5304c43fef
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add test for exceptions and evaluation of compiled expressions
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2024-01-18 04:32:20 -05:00 |
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f23ba8fbad
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make certain temporary test files are deleted
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2024-01-16 17:54:08 -05:00 |
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f5cbef8b12
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fix typo
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2024-01-16 15:57:42 -05:00 |
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deb8416630
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update tests for echoing the title line of molecule files
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2024-01-16 13:53:07 -05:00 |
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103d8cadb9
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add unit tests for dipoles in molecule files
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2024-01-16 13:05:49 -05:00 |
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9587e92a3c
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increase numdiff fudge factor so that individual epsilons need to be changed less
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2024-01-13 10:33:13 -05:00 |
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f93032b903
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skip failing numdiff tests for now
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2024-01-13 04:26:08 -05:00 |
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0d64aa375d
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tweak epsilon to pass numdiff tests
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2024-01-13 04:05:34 -05:00 |
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c340accb0a
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skip numdiff tests for linear tables (for now?)
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2024-01-12 19:00:07 -05:00 |
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e51a44862c
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add fix numdiff test to check consistency between energy and force for bonded interactions
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2024-01-12 18:59:43 -05:00 |
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a6b0c349d8
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:45:10 -05:00 |
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2b04d23504
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:43:19 -05:00 |
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7a7492b757
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cosmetic
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2024-01-12 18:42:16 -05:00 |
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c6d1cbef5a
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Merge branch 'develop' into general-triclinic
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2024-01-04 21:10:50 -05:00 |
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c964d8cda8
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skip python tests using numpy that fail randomly on macOS
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2023-12-22 11:35:35 -05:00 |
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dedbd8f6db
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improvements from clang-tidy
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2023-12-21 14:25:31 -05:00 |
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de066bcde0
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Merge remote-tracking branch 'lammps/develop' into electrode
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2023-12-21 14:13:16 +01:00 |
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94b62fa98b
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tweak epsilon
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2023-12-17 21:22:33 -05:00 |
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15a7b93361
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relax epsilon to be compatible with most recent GCC compilers on Fedora 39
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2023-12-16 17:40:31 -05:00 |
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1e0d0e327c
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Merge pull request #4004 from akohlmey/collected-small-changes
Collected small changes and updates
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2023-12-13 16:25:16 -05:00 |
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7ed8779d28
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tweak another epsilon for new GPU pair style
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2023-12-11 23:18:08 -05:00 |
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1651a7741a
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relax epsilon for coul/slater long test a little for GPU forces
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2023-12-11 18:51:09 -05:00 |
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010a7a4d44
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check for out-of-range or invalid numbers more thoroughly
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2023-12-08 21:07:38 -05:00 |
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fb243eba9b
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update lattice death tests for changed error messages
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2023-12-01 14:41:12 -05:00 |
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64573b7b32
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add unit tests for new variable function
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2023-11-22 19:47:51 -05:00 |
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e59a665943
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add tests for immediate variables
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2023-11-17 03:00:16 -05:00 |
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ddd5cc1a73
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avoid segfault on command errors in force style unit tests and print error mesage instead
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2023-11-16 17:53:12 -05:00 |
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beea2a6ee1
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Merge branch 'develop' into collected-small-fixes
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2023-11-10 10:57:08 -05:00 |
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46768d0ff3
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Correctly build argv with nullptr at the end
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2023-11-08 09:18:58 -07:00 |
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6b4a190820
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must skip quit command death test with MPICH version 4.1 and later due to using threads
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2023-10-27 03:51:19 -04:00 |
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51f0c9eac4
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Merge branch 'develop' of github.com:lammps/lammps into triclinic-neighbor-bug
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2023-10-16 12:18:04 -06:00 |
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c96d793fb6
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update unit tests for change in read_restart
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2023-08-31 04:45:23 -04:00 |
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a81412f015
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remove MPIIO sources and references to them. update Purge.list and build systems
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2023-08-20 21:51:33 -04:00 |
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4e604c2ccd
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remove OpenMPI hack. We have disabled MPIIO testing altogether.
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2023-08-14 22:05:32 -04:00 |
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b9afbf40a0
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Merge branch 'develop' into collected-small-changes
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2023-08-09 00:43:29 -04:00 |
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bddb19fda1
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disable *all* MPI-IO related testing
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2023-08-09 00:41:40 -04:00 |
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5d1c75e660
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disable MPI-IO based restart writing (for now)
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2023-08-09 00:41:39 -04:00 |
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2f6dbfd239
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possible workaround for unit test failure
taken from: https://github.com/open-mpi/ompi/issues/9656
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2023-08-09 00:41:39 -04:00 |
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b6f7a27b09
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Merge pull request #3871 from megmcca/local-composition
Per-atom compute to calculate local composition of atom types
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2023-08-05 00:53:57 -04:00 |
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dbab5b6931
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possible workaround for unit test failure
taken from: https://github.com/open-mpi/ompi/issues/9656
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2023-08-04 22:32:28 -04:00 |
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003a207038
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possible workaround for unit test failure
taken from: https://github.com/open-mpi/ompi/issues/9656
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2023-08-04 22:30:28 -04:00 |
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5d3839db9f
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clean up all created files
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2023-08-04 13:27:01 -04:00 |
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ecb28e8e2e
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Merge branch 'develop' into cmake-3.16
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2023-08-04 04:26:30 -04:00 |
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3a10888a6d
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merge electrode changes
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2023-08-04 17:03:44 +10:00 |
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2305c4cb30
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Merge branch 'develop' into cmake-3.16
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2023-08-03 17:39:15 -04:00 |
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4ed98083e0
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Merge branch 'develop' into always-exceptions
# Conflicts:
# src/library.cpp
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2023-08-03 16:50:50 -04:00 |
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21d4be321a
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must lower test epsilon with single precision FFTs and pppm used
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2023-07-21 12:12:53 -04:00 |
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