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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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b12facbd54
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add fix wall/table
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2023-02-22 19:06:07 -05:00 |
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36ec4a098b
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add fix wall/lepton
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2023-02-22 19:06:07 -05:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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8e2f2922d6
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throw exception in case an unexpected derivative is requested
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2023-01-09 07:16:16 -05:00 |
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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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523821d83e
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add extract() function to pair style lepton/coul for kspace compatibility
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2023-01-06 08:43:10 -05:00 |
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8813a65fe8
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make use of charges in Lepton expressions optional
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2023-01-06 08:01:26 -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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da9e117e47
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remove bogus comment
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2023-01-06 01:05:39 -05:00 |
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353f4cb361
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must not remove settings for lepton library if colvars package is installed
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2022-12-27 14:53:53 -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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5a99cf0dd5
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add dihedral style lepton including /omp variant
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2022-12-26 16:44:49 -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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67f0c48781
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add angle styles lepton and lepton/omp
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2022-12-23 15:34:01 -05:00 |
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132a4cbc91
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update traditional build for updated Lepton library and inclusion of asmjit
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2022-12-23 12:13:10 -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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ab72e95d0a
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restart offset for bond style lepton
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2022-12-22 07:26:00 -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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5da8242690
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add bond style lepton
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2022-12-22 02:13:51 -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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cf0fb7f5df
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build system updates for presets and dependencies
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2022-12-21 21:32:27 -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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