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0ce25755cd
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second round of include-what-you-use updates
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2024-02-28 15:37:13 -05:00 |
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57db9be64f
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add support for Lepton expressions with constant force or constant potential
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2024-01-18 09:46:23 -05:00 |
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351fc63f27
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use const reference instead of copy
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2023-11-24 01:20:10 -05:00 |
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584f526e71
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use emplace instead of push
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2023-03-26 21:40:49 -04:00 |
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6c914a7e37
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add support for a custom zbl() function to lepton pair styles
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2023-01-08 01:26:41 -05:00 |
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ce1e997de0
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do now write out per-type pair cutoff with kspace enabled
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2023-01-06 12:12:13 -05:00 |
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909bbcfdbd
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a few more tweaks for consistency
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2023-01-06 09:03:00 -05:00 |
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bf63cccda4
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implement pair style lepton/coul and lepton/coul/omp
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2023-01-06 07:27:28 -05:00 |
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989ec1b859
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remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars
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2022-12-27 10:57:43 -05:00 |
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30a6a8a54e
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add support for substituting LAMMPS variables in Lepton expressions
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2022-12-24 00:35:22 -05:00 |
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7b3866d04c
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move lepton utilities to lepton_utils namespace in LEPTON package
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2022-12-24 00:08:03 -05:00 |
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b67dcd7ca3
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small tweaks
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2022-12-23 06:30:00 -05:00 |
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a5ecef708f
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correctly compute offsets. update unit test files.
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2022-12-22 09:59:55 -05:00 |
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48c23788f2
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handle pair_modify shift and enforce the bond lepton has zero energy at r0
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2022-12-22 07:10:48 -05:00 |
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4cbe8b353b
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move shared functionality to utility function added to Lepton library
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2022-12-22 05:37:59 -05:00 |
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966211bb53
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avoid conflicting names
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2022-12-22 02:13:28 -05:00 |
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46f514d2ca
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add support for writing binary restart files
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2022-12-21 22:30:05 -05:00 |
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c64066eb21
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simplify processing of expressions
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2022-12-21 21:16:59 -05:00 |
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969ac57256
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make expression string compact and easier restartable by removing quotes and whitespace
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2022-12-21 21:16:23 -05:00 |
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6c5a698be4
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try to speed up compute kernel
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2022-12-21 19:24:28 -05:00 |
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76a84d7865
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add pair style lepton
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2022-12-21 18:28:57 -05:00 |
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