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cbca189490
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Merge branch 'master' into tersoff-shift
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2021-01-11 04:30:11 -05:00 |
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412d1c1b72
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rebless unit test data for tersoff shift bugfix
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2021-01-11 04:21:23 -05:00 |
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6bdf427522
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add unit tests for tersoff pair styles used with shift keyword
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2021-01-04 23:13:38 -05:00 |
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fec52f6a48
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make CMake script formatting more consistent
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2020-12-29 10:40:39 -05:00 |
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384376bc51
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increase precision of lj/cubic constants and document how to compute them
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2020-12-18 22:33:56 -05:00 |
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6035c53bb7
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Merge branch 'master' into collected-small-changes
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2020-12-17 17:41:46 -05:00 |
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79833f9b83
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Merge pull request #2521 from rbberger/python_package
Turn LAMMPS Python module into Python package
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2020-12-17 17:06:03 -05:00 |
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181b18beeb
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tweak epsilon for better compiler compatibility
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2020-12-17 07:21:17 -05:00 |
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ba64e7c75c
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simplify/improve multi-partition test
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2020-12-17 07:20:53 -05:00 |
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b36363e0fb
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Merge pull request #2505 from akohlmey/collected-small-changes
Collected small changes
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2020-12-16 23:24:07 -05:00 |
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f7e0bd45f3
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Merge pull request #2520 from akohlmey/add-pgi-preset
Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
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2020-12-16 21:30:04 -05:00 |
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0e6e1b6de1
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Update the mode to FATAL_ERROR when CURL not found
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2020-12-16 07:53:37 -06:00 |
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21c3a51557
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skip unsupported GCC pragma
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2020-12-15 20:47:40 -05:00 |
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6671e7ba3c
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relax some more unittest thresholds to reduce failures with crappy compilers
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2020-12-15 20:37:14 -05:00 |
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162d34d168
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Update Python coverage tests
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2020-12-15 17:58:41 -05:00 |
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9f8b42acca
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Add extra unit tests and uncomment the kim_query tests
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2020-12-15 16:31:23 -06:00 |
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47d18c9f90
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Add KIM_EXTRA_UNITTESTS option
Add KIM_EXTRA_UNITTESTS option which defaults to OFF
and can be enabled on request to add a corresponding
pre-processor define to do extra tests.
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2020-12-15 15:48:49 -06:00 |
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2a763d1713
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PythonCommands test fails without exceptions enabled
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2020-12-15 15:00:31 -05:00 |
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65dc5c0351
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work around PGI compiler issues
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2020-12-15 14:32:18 -05:00 |
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302d024909
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Make reaxc test case less sensitive
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2020-11-30 17:03:10 -05:00 |
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e0c87fc0b6
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Merge pull request #2419 from akohlmey/reset-invalid-image-flags
Reset invalid image flags on read_data
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2020-11-30 12:53:50 -05:00 |
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91f21fcd9e
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Merge pull request #2487 from akohlmey/collected-small-changes
Collected small changes and fixes
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2020-11-30 11:36:23 -05:00 |
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f58d87b3ec
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Merge pull request #2478 from rbberger/python_interface_coverage
Add Python unit tests to increase test coverage
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2020-11-29 15:19:42 -05:00 |
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bddbc516b5
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Merge branch 'master' into collected-small-changes
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2020-11-29 12:26:30 -05:00 |
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357e1de919
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Merge pull request #2477 from yafshar/kim_improvement
Misc. KIM updates
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2020-11-29 12:17:17 -05:00 |
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1dee2debfd
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Comment the model due to an
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2020-11-27 11:59:24 -06:00 |
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5c5e55b11d
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Update the kim model name
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2020-11-27 09:10:42 -06:00 |
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2a8cc331e7
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add test for "newton" command to match the c-library interface tests
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2020-11-25 16:51:42 -05:00 |
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569a000e6b
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reformat unittest sources with clang-format
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2020-11-25 16:51:41 -05:00 |
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849e5ffee2
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add option to extract newton_bond/newton_pair settings
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2020-11-25 16:51:37 -05:00 |
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abdfcceab2
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Merge branch 'master' into bond_gaussian
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2020-11-25 15:50:54 -05:00 |
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7aa45ea816
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Add numpy variants of extract_variable tests
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2020-11-23 14:14:29 -05:00 |
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ebf3c180c2
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Add unit test for extract_global (LAMMPS_DOUBLE)
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2020-11-23 13:43:15 -05:00 |
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2ce10cc435
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Add unit test for get_thermo
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2020-11-23 13:35:17 -05:00 |
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3ddc1e680c
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Add unit test for extract_variable (atomstyle)
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2020-11-23 13:14:15 -05:00 |
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5ff0c3d4f0
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Add unit test for extract_variable (equalstyle)
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2020-11-23 13:07:00 -05:00 |
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49a1683dda
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Merge branch 'master' into python_interface_coverage
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2020-11-23 11:47:23 -05:00 |
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2d69051cdf
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add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.
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2020-11-19 19:24:36 -05:00 |
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371b1a80e3
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add support for '-in none' for multi-partition runs from the library interface
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2020-11-19 18:58:21 -05:00 |
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7450d9547a
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add tests for accessing world/universe size and rank with different MPI settings
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2020-11-19 13:52:26 -05:00 |
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6acc69ddd2
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reformat with clang-format
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2020-11-19 13:51:32 -05:00 |
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9ea025295d
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need to define LAMMPS_LIB_MPI to make lammps_open() visible
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2020-11-19 11:33:15 -05:00 |
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96dece97ef
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Merge branch 'master' into mpi_tests
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2020-11-19 11:22:58 -05:00 |
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1002383a45
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Merge branch 'master' into replicate-template-fixes
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2020-11-18 10:37:57 -05:00 |
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898ffc7d80
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-18 10:36:54 -05:00 |
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af179f9901
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yaml file for angle gaussian
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2020-11-14 17:20:13 +01:00 |
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80d9b22105
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yaml file for bond gaussian
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2020-11-14 16:52:26 +01:00 |
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4a8c458634
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Update comment
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2020-11-13 17:21:41 -05:00 |
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bfd71f330b
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Simplify other AtomStyles tests
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2020-11-13 17:03:52 -05:00 |
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5d79ba12d7
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Use macro for better message during failure
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2020-11-13 15:14:40 -05:00 |
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