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a193d9d429
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fix several issues when using extract_global() from python exposed by tests
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2021-03-25 20:34:25 -04:00 |
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b8f02d759a
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add support for extracting respa levels and timestep values
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2021-03-25 20:34:25 -04:00 |
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e0fdd2ad89
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correct lammps.extract_global() method for returned arrays which are returned as list
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2021-03-25 20:34:24 -04:00 |
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4efe60ec43
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compatibility with older CMake versions
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2021-03-25 17:14:57 -04:00 |
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28ac1fddc7
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add tests for fix adapt with pairwise and coulomb interactions
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2021-03-25 14:20:44 -04:00 |
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6d6e2a7920
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add simple check whether the compiled executable can actually run
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2021-03-24 21:51:55 -04:00 |
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a772c3b7d2
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test a few more functions and constants
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2021-03-24 21:27:32 -04:00 |
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47b7653d4d
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Merge pull request #2653 from rbberger/code_coverage
Add tests to increase code coverage
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2021-03-24 20:57:46 -04:00 |
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3c41c12dbc
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Add testcase for python/move
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2021-03-24 18:58:46 -04:00 |
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4fa5ce2dbc
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Remove unnecessary import
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2021-03-24 18:11:31 -04:00 |
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d04d326413
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more tests for expressions and vector style variables
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2021-03-24 18:02:30 -04:00 |
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81e8676c7e
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Prepare python/move unittest
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2021-03-24 17:15:07 -04:00 |
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aab51fe70e
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more coverage of utility functions in Variable class
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2021-03-24 16:47:56 -04:00 |
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157698543f
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add tests for "next" command
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2021-03-24 16:47:08 -04:00 |
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45191e9f7c
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Refactor and add fix python/invoke tests
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2021-03-24 16:33:39 -04:00 |
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b15502ddc8
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Add utils::split_lines
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2021-03-24 15:53:00 -04:00 |
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1c9c46d2c1
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Add tests to cover python command
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2021-03-24 15:42:38 -04:00 |
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407212153f
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create more variables of different styles
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2021-03-24 15:14:58 -04:00 |
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cc54f553e0
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complete tests for if command booleans
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2021-03-24 14:35:48 -04:00 |
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9d3e37b102
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Add more python variable tests
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2021-03-24 12:43:47 -04:00 |
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51946205ce
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add YAML files for MLIAP nn and quadratic snap model input
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2021-03-24 12:26:07 -04:00 |
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487c55edf0
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simplify and apply clang-format
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2021-03-24 11:24:55 -04:00 |
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8790ecc141
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Refactor existing tests
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2021-03-24 11:18:21 -04:00 |
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b6a030532d
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add tests for boolean evaluation in "if" command
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2021-03-24 10:33:00 -04:00 |
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67f1f12c20
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more tests for expressions
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2021-03-23 21:42:45 -04:00 |
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23c8d8ccfb
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Use HasSubstr since output order is dependent on buffering
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2021-03-23 20:13:39 -04:00 |
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359a369573
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Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
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2021-03-23 19:57:45 -04:00 |
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6b24006d43
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Use Info::has_package to check for PYTHON support
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2021-03-23 19:56:18 -04:00 |
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180e816886
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Simplify PythonPackage tests
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2021-03-23 19:55:08 -04:00 |
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4f46ee30a2
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avoid crash when functions expecting an argument are used without
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2021-03-23 18:13:01 -04:00 |
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346c36e227
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replace redundant functions to handle constants with (unordered) map
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2021-03-23 17:48:47 -04:00 |
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1efd72eb58
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a couple more expressions and functions
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2021-03-23 16:55:05 -04:00 |
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1ebb600829
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add tests for expressions and functions
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2021-03-23 16:47:40 -04:00 |
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16c08516a7
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test definition of more different variable styles
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2021-03-23 16:14:40 -04:00 |
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08d4fec142
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add framework for testing the variable command
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2021-03-23 14:38:54 -04:00 |
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875327117b
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add unit test for dihedral styles table and table/cut
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2021-03-23 08:07:35 -04:00 |
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56121a524c
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correct equilibrium angle computation for angle style cosine/periodic if b < 0
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2021-03-22 16:26:50 -04:00 |
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41c2a82ccc
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Merge pull request #2666 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-03-19 13:32:42 -04:00 |
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154b8cb401
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remove dead code
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2021-03-19 11:42:09 -04:00 |
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4c0efceb1e
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Remove invalid thermo accesses
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2021-03-18 14:26:52 -04:00 |
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232611c184
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/improper-cvff.yaml
# unittest/force-styles/tests/improper-harmonic.yaml
# unittest/force-styles/tests/improper-hybrid.yaml
# unittest/force-styles/tests/mol-pair-lj_cubic.yaml
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2021-03-17 08:50:26 -04:00 |
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78126c5eb3
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fix cmake unit test issue
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2021-03-16 23:32:08 -04:00 |
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125ae33ccf
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convert plugin functionality into a package
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2021-03-16 23:00:16 -04:00 |
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31009b0517
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Merge branch 'master' into plugin-loader
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2021-03-16 19:46:21 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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2e45c84c6a
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Merge pull request #2655 from akohlmey/collected-refactoring
Collected small code refactoring changes
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2021-03-16 18:39:30 -04:00 |
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a6a2879807
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add a few more tokenizer test cases for added use cases.
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2021-03-15 12:02:58 -04:00 |
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47b305b558
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with the new llvm based intel compiler getrusage.mu_maxrss is zero
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2021-03-15 00:07:57 -04:00 |
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5d795130db
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more strict checking of valid input in utils::bounds() with new tests
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2021-03-14 17:59:00 -04:00 |
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4c17217ad2
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add unit tests for the exceptions thrown by ValueTokenizer when data is missing
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2021-03-14 17:28:03 -04:00 |
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