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bc2eeaf22a
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remove extraneous atom->delete_callback()
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2019-01-31 19:10:14 -05:00 |
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5c927d484e
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add missing atom->delete_callback()
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2019-01-31 19:09:59 -05:00 |
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7606529f03
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Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
Combined USER-FEP related updates
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2019-01-31 22:57:51 +01:00 |
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136e247cd8
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compute entropy/atom - Use NL with ghost atoms only with avg yes
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2019-01-30 14:59:23 +01:00 |
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e83600eee3
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make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c)
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2019-01-24 10:54:17 -05:00 |
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7a10ac2019
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bond/react:reaction_constraints
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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2019-01-22 23:14:58 -07:00 |
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037cdfe046
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Merge pull request #1291 from stevenvdb/bugfix_improper_virial
Fix bug in virial calculation for impropers fourier and umbrella
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2019-01-18 13:51:04 +01:00 |
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94dc5e1133
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bond/react: strict reaction limit
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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2019-01-17 23:13:21 -07:00 |
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6702f65fbb
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Fix mistake in virial calculation for improper_fourier and improper_umbrella
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2019-01-15 10:06:42 +01:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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98e0d6eab2
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rename sources for pair style lebedeva to be consistent with style name
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2019-01-06 21:42:08 -05:00 |
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9ae84bc367
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bond/react: check template for topology overflow
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2019-01-06 17:07:35 -07:00 |
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7323179de3
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rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
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2019-01-03 17:30:16 -05:00 |
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fd18660463
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 17:08:32 -05:00 |
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f25bfd5931
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consistent formatting: replace "if( XXX )" with "if (XXX)"
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2018-12-29 17:04:28 -05:00 |
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6e866f82a7
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correct typo (missing increment operator) in fix bond/react
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2018-12-29 16:31:44 -05:00 |
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e7361728a1
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 14:51:31 -05:00 |
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991ca25dd7
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consistent formatting: adjust cases of "dangling else", add curly braces
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2018-12-29 14:47:50 -05:00 |
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0ed4da0bf9
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Merge branch 'bond/react-delete_atoms' of https://github.com/jrgissing/lammps into collected-post-stable-patches
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2018-12-12 00:20:17 -05:00 |
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0a610cb482
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Merge branch 'sllod' into collected-post-stable-patches
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2018-12-12 00:14:33 -05:00 |
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afaaf442d3
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bond/react doc tweaks 2
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2018-12-06 21:32:10 -07:00 |
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55077cea4d
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Merge branch 'lebedeva2' of https://github.com/zbych127/lammps into collected-post-stable-patches
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2018-12-03 15:24:31 -05:00 |
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1c795a6be3
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remove trailing blanks
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2018-12-01 21:38:22 -05:00 |
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d14404254e
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check for illegally deleted atoms
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2018-12-01 15:18:11 -07:00 |
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53e66dcd15
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bond/react: delete atoms
allows deleting of a user-specified set of atoms, based on topology
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2018-11-30 22:35:10 -07:00 |
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dd84b5c975
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make compute stress/mop and stress/mop/profile compatible with per-atom masses
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2018-11-30 07:50:57 -05:00 |
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0d9e3779b8
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capitalization of pre-processor inclusion guard
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2018-11-28 08:45:15 -05:00 |
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1616886c97
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Corrected Another attempt to add Lebedeva potential
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2018-11-28 11:56:39 +01:00 |
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2d0d08093b
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Another attempt to add Lebedeva potential
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2018-11-28 09:33:44 +01:00 |
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179e84f282
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replace dos/windows-style CR-LF line endings with unix style LF-only
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2018-11-24 16:57:01 -05:00 |
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b76c7ddc84
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correct some incorrect writedata and single_enable settings
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2018-11-22 09:22:58 -05:00 |
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b34dac41c2
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port documentation spelling fixes to comments or strings in source code.
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2018-11-19 16:15:24 -05:00 |
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6e225d90fc
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fix some minor bugs write data file writing and remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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1fc3b4618c
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remove dead code and silence compiler warnings
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2018-11-15 16:50:56 -05:00 |
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84fcf01bed
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bond/react: allow custom update of charges near template edges
also, fixes a bug introduced in PR #1189, when not using stabilization
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2018-11-06 19:59:22 -07:00 |
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6d1ea2d0b1
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broke smooth restarts at some point. fixed
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2018-11-05 00:46:53 -07:00 |
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f7aa01d74a
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bond/react: convert group-ID to group-ID-prefix
enables consistent syntax when using custom groups
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2018-11-03 11:57:46 -06:00 |
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0c7c344e19
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additional molecule templates sanity-check
thanks to Sagar Patil for report
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2018-11-01 01:26:12 -06:00 |
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5821a5ecc8
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bond/react: custom group with stabilization option
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2018-11-01 01:04:45 -06:00 |
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3faecc4d28
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add option to update all atoms' atomic charges
option to update all atomic charges, even when edge atoms are defined
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2018-10-30 22:11:52 -06:00 |
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a1266a1a1e
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Fix compile error with copysign function
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2018-10-10 14:19:23 -06:00 |
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791024586e
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Merge pull request #1131 from ckadding/master
Add compute_pressure_cylinder to USER-MISC package
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2018-10-09 18:40:02 +02:00 |
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a549752764
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reduce compiler warnings and some more whitespace adjustments
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2018-10-02 15:18:15 -04:00 |
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590ab1661e
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convert more system headers to c++ style
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2018-10-02 15:17:11 -04:00 |
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08b135ce6b
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Apply uniform LAMMPS formatting
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2018-10-02 14:54:09 -04:00 |
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a6ba55080f
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Use MathConst namespace
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2018-10-02 14:33:49 -04:00 |
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e3b80e734a
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remove trailing whitespace
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2018-10-02 12:37:13 -04:00 |
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ff7449b29a
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ensure, that we have no division by zero and add an upper limit for bins
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2018-10-02 12:27:05 -04:00 |
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13d3903e8d
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integrate compute pressure/cylinder into build and README
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2018-10-02 11:56:29 -04:00 |
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