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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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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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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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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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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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8790ecc141
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Refactor existing tests
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2021-03-24 11:18:21 -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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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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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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6158802974
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add support for testing per-atom properties with fix property/atom
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2021-03-14 17:18:03 -04:00 |
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ad878bbf73
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tweak epsilon
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2021-03-14 05:44:39 -04:00 |
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59977d07ef
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fix unit test failure for non-verbose runs
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2021-03-14 05:00:22 -04:00 |
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5e18518f7a
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group tester covers now about 40% of group.cpp
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2021-03-14 00:49:35 -05:00 |
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9be96fb96a
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add unit test for groups
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2021-03-13 22:53:03 -05:00 |
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a1b26fdfc4
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small unit test epsion tweaks for impropers
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2021-03-13 20:48:34 -05:00 |
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5f3649ed95
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correctly process strings with DOS-style CR-LF in lammps_commands_string()
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2021-03-13 15:48:22 -05:00 |
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8325740663
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add test for partition command
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2021-03-11 06:46:53 -05:00 |
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6b3f0ddd3b
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Merge pull request #2647 from agiliopadua/fep
Updated examples in USER-FEP
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2021-03-08 23:00:33 -05:00 |
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37afa0e6d5
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Merge pull request #2638 from akohlmey/parse-molecule-refactor
Further refactor parsing of molecule files
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2021-03-08 20:04:07 -05:00 |
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f17ac30875
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Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
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2021-03-08 19:53:03 -05:00 |
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728b4801fd
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Use other example for thermo_style multi test
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2021-03-08 18:15:43 -05:00 |
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7b4034d07a
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reformat. compute/check some molecule properties
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2021-03-02 23:05:27 -05:00 |
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c44dbc567d
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tweak test for creating atoms and bond from a molecule file
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2021-03-02 22:41:09 -05:00 |
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6ab8de58bc
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add a few more tests
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2021-03-02 22:26:40 -05:00 |
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16631a0c18
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add tests for one file with two molecules and two files with one each
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2021-03-02 15:54:06 -05:00 |
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e3942a0d48
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update test to use stdio consistently
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2021-03-02 12:53:15 -05:00 |
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e4ce1de66b
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add "death tests" for no molecule file and molecule file w/o atoms
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2021-03-02 12:16:12 -05:00 |
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861ad834c6
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fix typo
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2021-03-02 11:22:43 -05:00 |
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01a32b67b0
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add minimal unit test program for molecule files
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2021-03-02 11:07:03 -05:00 |
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ca8b268ad5
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new convencience function for checking valid IDs (includes unit tests)
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2021-03-02 11:02:09 -05:00 |
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5407d2968a
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update unit test reference
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2021-02-28 23:33:05 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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30d15b9b22
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test for extract parameters in unit tests
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2021-02-28 11:59:17 -05:00 |
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1521c7a370
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Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
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2021-02-26 20:38:28 -05:00 |
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2ab9c34e52
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Merge pull request #2631 from rbberger/python_additions
Add LAMMPS output readers to Python package
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2021-02-26 20:27:52 -05:00 |
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e88c124da6
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add extra cases for query unit test
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2021-02-26 12:47:43 -06:00 |
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