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c918c7b547
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Update unit test in improper-inversion_harmonic.yaml
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2025-02-06 21:20:41 +02:00 |
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f9b7013af3
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Update unit test in improper-sqdistharm.yaml
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2025-02-06 21:18:53 +02:00 |
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33f5057488
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Update unit test in improper-distance.yaml
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2025-02-06 21:17:27 +02:00 |
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22898fc8fc
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Update unit test in improper-distharm.yaml
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2025-02-06 21:16:33 +02:00 |
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72d2b70125
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Update unit test in improper-ring.yaml
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2025-02-06 21:15:28 +02:00 |
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61f4012300
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Update unit test in improper-harmonic.yaml
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2025-02-06 21:14:46 +02:00 |
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24f40c7db4
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Update unit test in improper-cvff.yaml
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2025-02-06 21:13:38 +02:00 |
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3fb8857be5
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relax epsilon for tests on ARM64
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2025-02-03 22:19:12 -05:00 |
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8f23701352
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must build plugins on Windows, too.
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2025-02-01 02:07:01 -05:00 |
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ebf81c0363
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add tests for dreiding h-bond potentials
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2025-02-01 02:01:48 -05:00 |
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8b8e10d54f
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update regex for Windows
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2025-01-31 23:30:33 -05:00 |
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541f81ba93
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use full path when loading plugins
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2025-01-31 23:19:56 -05:00 |
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3a58f9a5aa
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delegate handling of multi-config path to CMake (if version 3.20 or later)
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2025-01-31 22:50:13 -05:00 |
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6da7e4aa47
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update molecule file tester for changed error messages
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2025-01-31 21:06:11 -05:00 |
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b98797ec2c
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Merge remote-tracking branch 'github/develop' into small_fixes
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2025-01-30 16:19:38 -05:00 |
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48893236ec
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Merge pull request #4380 from rbberger/python_computes
Python and library API changes for computes
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2025-01-30 14:21:25 -05:00 |
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6685524fdb
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correctly apply environment variables
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2025-01-29 23:39:30 -05:00 |
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da1bbec0be
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set lmp pointer to NULL after delete to avoid using it or deleting it a second time
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2025-01-29 23:32:52 -05:00 |
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06bdb7b637
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refactor catching exceptions during LAMMPS initialization
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
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2025-01-29 23:09:48 -05:00 |
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29891e06c0
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correct dependency for efield/lepton tests
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2025-01-29 20:52:34 -05:00 |
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4df3dead69
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silence warning
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2025-01-29 20:16:34 -05:00 |
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6398a7c7aa
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add test for the library interface to clearstep_compute and addstep_compute
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2025-01-27 12:25:46 -05:00 |
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f10d1a30fc
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increase epsilon for passing tests on Linux ARM64
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2025-01-21 01:45:49 -05:00 |
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d99c960eb9
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resolve unit test failures due to enhanced error handling
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2025-01-18 21:40:48 -05:00 |
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23c63511f0
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no hiden tabs, use string escapes instead.
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2025-01-18 11:08:25 -05:00 |
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e38c13a764
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add strcompress function and use it for error output
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2025-01-17 22:59:44 -05:00 |
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9b443c9a4d
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add utility function to compare two string while ignoring whitespace
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2025-01-17 14:06:30 -05:00 |
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fbc66f75ac
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adjust epsilon (again) for macOS on ARM
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2025-01-14 20:48:43 -05:00 |
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89370efe39
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Merge branch 'develop' into develop
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2025-01-14 19:12:14 -05:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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edb068c43f
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Merge pull request #4426 from akohlmey/update-to-fmtlib-11.1
Update embedded fmtlib copy to version 11.1
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2025-01-14 01:24:57 -05:00 |
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742c869534
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Merge branch 'develop' into gsalkuin/develop
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2025-01-13 16:08:18 -05:00 |
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686326a999
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-13 01:05:48 -05:00 |
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f50edb5a38
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Merge pull request #4369 from rbberger/deprecate_pylammps
Python interface updates
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2025-01-12 23:30:22 -05:00 |
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4519489f8b
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fix unit test and another workaround for intel compilers
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2025-01-12 19:42:03 -05:00 |
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85dec585a6
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add tests for lammps_eval() and its python counterpart
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2025-01-12 14:49:07 -05:00 |
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91dfa41494
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-11 18:17:04 -05:00 |
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3126482c48
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update variable command tests to include whitespace
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2025-01-10 20:53:24 -05:00 |
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dbc6f77e53
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Merge branch 'develop' into deprecate_pylammps
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2025-01-10 16:01:06 -07:00 |
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e858c8a78d
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Merge branch 'develop' into angle-mwlc
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2025-01-10 14:33:50 +08:00 |
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5490336543
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added a unit test
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2025-01-10 14:06:00 +08:00 |
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bc30665689
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update unit test for changes in units command error messages
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2025-01-03 04:04:42 -05:00 |
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f06c4daee0
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make format style variable tests unambiguous for rounding issues
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2024-12-19 11:09:36 -05:00 |
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6505a9052b
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make format style variable tests unambiguous for rounding issues
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2024-12-17 21:48:34 -05:00 |
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5e16a21d9e
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lower epsilon one more time
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2024-12-17 13:53:35 -05:00 |
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1e0a3f4601
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lower epsilon for macOS
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2024-12-17 12:15:38 -05:00 |
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e45ef5adc0
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unittest: add Python command_wrapper test
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2024-12-12 23:27:07 -07:00 |
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3aeb64de89
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rename pair style and fully integrate into build and manual
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2024-12-11 15:33:39 -05:00 |
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335069f1ca
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implemented d3 pair style
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2024-12-10 17:25:39 +01:00 |
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3f78ee72c6
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get access to the applied external force from the fix
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2024-11-24 22:25:38 -05:00 |
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