03559dfe21
add tests for dihedral and improper style hybrid
2021-02-24 20:51:05 -05:00
a0a865643e
add missing coefficiencts to data file. no more need to set afterwards
2021-02-24 20:42:25 -05:00
2d1dcc95a6
update refrence data for impropers
2021-02-24 19:49:42 -05:00
a910c08b57
correct input
2021-02-24 19:39:14 -05:00
9fbec51ac6
update reference data
2021-02-24 19:34:39 -05:00
bd7c37d539
CHARMM dihedral styles require a matching pair style. add code for that.
2021-02-24 19:34:15 -05:00
cf9255a90d
avoid problems testing dihedrals and impropers
2021-02-24 18:37:58 -05:00
d81ca27e96
align tester sources with current state of other testers
2021-02-24 17:31:09 -05:00
c45658f1c7
Merge branch 'master' into improper-tester
2021-02-24 17:08:34 -05:00
6ecbcc277b
update death tests for removed commands
2021-02-23 09:59:24 -05:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
5c00162367
Adding extra cases for 'kim query command'
2021-02-23 06:12:09 -06:00
ad93c64fa6
update the kim command unittests to match with the new kim param interface
2021-02-23 06:12:08 -06:00
29926c4f71
update kim command unittests with extra test cases for kim param command
2021-02-23 06:12:07 -06:00
1f109b0db2
update unittest for lammps_config_has_mpi() change
2021-02-17 15:50:45 -05:00
0c34810518
lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
2021-02-17 15:29:33 -05:00
db841dd412
correct return value when no packages are installed
2021-02-17 15:28:44 -05:00
90e748aa5c
Update the 'kim query' unittest
...
Update the unittest with the latest extension.
Replace the discontinued model of
`EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000`
and replace it with the identical version,
`EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
2021-02-12 08:03:32 -06:00
6769ded03c
update the unittests with the latest interface changes
2021-02-12 06:16:34 -06:00
01a05b88b4
avoid memory leak in unit test fixture
2021-02-08 10:43:18 -05:00
c810cda64c
must free MPI communicators created by MPI_Comm_split()
2021-02-08 10:40:20 -05:00
0f07215a2b
add utils::strdup() convenience function
2021-02-04 17:00:02 -05:00
49ea762300
Merge pull request #2571 from akohlmey/arg-info-class
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Add ArgInfo class for simpler processing of compute, fix, and variable references
2021-02-04 14:32:34 -05:00
5256631bee
test for correctly supporting the use of multiple calls to pair_style kim
2021-02-04 11:28:38 -06:00
c2c8c5e493
Merge remote-tracking branch 'github/master' into arg-info-class
...
# Conflicts:
# src/compute_chunk_atom.cpp
# src/compute_chunk_spread_atom.cpp
# src/compute_reduce.cpp
# src/compute_reduce_region.cpp
# src/compute_slice.cpp
# src/fix_ave_atom.cpp
2021-02-02 11:33:01 -05:00
fae6fef1ac
add tests for DNAME/INAME argument references
2021-02-01 09:39:13 -05:00
2882208e0b
must report index1 as 0 for type == ArgInfo::NONE
2021-01-31 22:05:33 -05:00
c1742aa3d1
add unit tests for ArgInfo class
2021-01-30 00:50:15 -05:00
065c4939ed
relax some unit test epsilons, so the tests pass on MacOS
2021-01-29 18:48:05 -05:00
95b445a25a
must initialized has_exceptions to avoid false positives in unit tests
2021-01-29 18:38:33 -05:00
222d842b45
Merge pull request #2435 from sramirezh/adding_new_pair
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Adding new Wang-Frenkel potential pair style
2021-01-29 16:22:39 -05:00
759ac0ddd9
Merge pull request #2564 from akohlmey/detect-utf8-multibytes
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Detect UTF-8 multibyte characters input and replace with ASCII equivalents where known
2021-01-29 13:02:34 -05:00
8260fbd344
add unit test for wf/cut pair style
2021-01-28 03:48:39 -05:00
72168d6780
add utility functions to detect UTF-8 characters and substitute with ASCII equivalents
2021-01-25 01:41:38 -05:00
d49f021c8b
silence compiler warnings
2021-01-18 14:40:23 -05:00
a2d7d47cac
add unittest for python interface of accelerator config introspection
2021-01-16 17:12:29 -05:00
5e6411ea5a
Merge pull request #2514 from oywg11/tersoff-shift
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Add a shift option to most Tersoff potential variants
2021-01-15 13:59:56 -05:00
59ef2e17ea
add eam/he pair style to distribution
2021-01-13 22:24:44 -05:00
cbca189490
Merge branch 'master' into tersoff-shift
2021-01-11 04:30:11 -05:00
412d1c1b72
rebless unit test data for tersoff shift bugfix
2021-01-11 04:21:23 -05:00
6bdf427522
add unit tests for tersoff pair styles used with shift keyword
2021-01-04 23:13:38 -05:00
fec52f6a48
make CMake script formatting more consistent
2020-12-29 10:40:39 -05:00
384376bc51
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
6035c53bb7
Merge branch 'master' into collected-small-changes
2020-12-17 17:41:46 -05:00
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
181b18beeb
tweak epsilon for better compiler compatibility
2020-12-17 07:21:17 -05:00
ba64e7c75c
simplify/improve multi-partition test
2020-12-17 07:20:53 -05:00
b36363e0fb
Merge pull request #2505 from akohlmey/collected-small-changes
...
Collected small changes
2020-12-16 23:24:07 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
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Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -05:00
0e6e1b6de1
Update the mode to FATAL_ERROR when CURL not found
2020-12-16 07:53:37 -06:00
