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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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4dd1448dd0
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support providing spring constant as equal or atom style variable
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2024-11-15 14:12:19 -05:00 |
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70f41341c9
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add unit test for qtpie/reaxff
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2024-11-15 13:26:34 -05:00 |
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2bcd6d1f73
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Name change, add example
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2024-11-12 11:40:07 -05:00 |
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3acb0243a7
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Merge branch 'lammps:develop' into develop
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2024-11-12 11:08:21 -05:00 |
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1ec7ba547d
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-22 14:47:19 -04:00 |
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59bbc5bcc1
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Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
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2024-10-14 19:25:29 -04:00 |
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74af88bafd
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unit test for extract() in angle-amoeba.yaml
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2024-10-14 09:43:07 +02:00 |
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f8a8783044
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-12 20:09:59 -04:00 |
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1ac351c84e
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unit test for extract() in angle-cross.yaml
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2024-10-12 15:19:08 +02:00 |
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e3ab697dd2
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unit test for extract() in angle-gaussian.yaml
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2024-10-11 19:49:24 +02:00 |
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ae652b31da
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unit test for extract() in bond-gaussian.yaml
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2024-10-11 19:48:18 +02:00 |
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391f55b377
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unit test for extract() in bond-nonlinear.yaml
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2024-10-11 11:02:55 +02:00 |
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856fd9d977
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unit test for extract() in bond-morse.yaml
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2024-10-11 11:01:57 +02:00 |
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8bc89ef8a7
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unit test for extract() in bond-class2.yaml
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2024-10-11 10:59:29 +02:00 |
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