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6113169a47
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IWYU based include statement cleanup
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2020-09-02 17:39:34 -04:00 |
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96d8d12a88
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replace calls to force->*numeric() with the corresponding utils::*numeric()
this also removes the now obsolete functions from Force
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2020-08-29 20:31:02 -04:00 |
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fcd0b9f78f
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move Force::bounds() and Force::boundsbig() to utils.
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2020-08-29 18:23:03 -04:00 |
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f18d0507b3
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fix issues with lj/long pair styles when not using long-range for dispersion
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2020-08-22 22:54:38 -04:00 |
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d4da99562f
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-11 13:16:01 -04:00 |
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3f068f7671
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partial reformat, fix bug in single function
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2020-07-04 22:55:38 -04:00 |
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0dfb1329be
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we must not write out per-type pair cutoff when long-range LJ is enabled
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2020-04-20 16:56:09 -04:00 |
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381ac888c8
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initialize cut_respa to NULL in constructor to avoid uninitialized access
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2020-02-14 15:51:38 -05:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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fe20490891
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more use of utils::sfread()
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2019-10-17 17:06:12 -04:00 |
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4fca2f1f1d
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fix "implicit fallthrough" warnings
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2019-10-14 16:41:12 +02:00 |
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61ed3b65b7
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clean up includes in KSPACE package
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2019-07-06 10:20:13 -04:00 |
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5b3a15bd94
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putting implementation header first in package folder sources
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2019-07-03 19:58:25 -04:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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5daf1fe0d4
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remove deprecated 'register' keyword. closes #922
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2018-05-18 17:43:18 -04:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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e9ac8ba01e
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cleanup embedded or trailing tabs
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2018-03-16 13:21:54 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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0966e14e73
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more changes to rRESPA neighbor lists
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2017-10-17 17:33:01 -06:00 |
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4ec07422f0
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avoid division by zero when using cutoff 0.0 with pair_modify shift yes
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2017-07-14 23:33:00 -04:00 |
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51fc386e72
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correct the inner loop range for resetting cutoffs when redefining a pair style
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
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2017-05-16 00:26:18 -04:00 |
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1cd4c48ccc
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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3f46b6d782
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fix bugs from incorrect code synchronization
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2017-01-16 11:15:54 -05:00 |
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5abd6e5122
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reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style
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2017-01-16 11:08:48 -05:00 |
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f0131393e0
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Merge pull request #248 from akohlmey/collected-small-fixes
collected small bugfixes and updates
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2016-11-04 10:58:42 -06:00 |
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782a328080
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avoid memory leaks when using kspace solvers for lennard-jones
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2016-11-01 14:55:13 -04:00 |
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35753b8f08
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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4a975dd8cf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-19 23:49:20 +00:00 |
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f461504c93
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-18 15:25:28 +00:00 |
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74be71df0b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-20 23:54:27 +00:00 |
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8ff753d958
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11044 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-11-22 17:14:39 +00:00 |
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ce91adefc1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-29 21:20:54 +00:00 |
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2dbe3f80a2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-27 20:02:55 +00:00 |
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a289ce92d7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-21 17:36:09 +00:00 |
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1cdaba9662
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9619 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-07 22:06:44 +00:00 |
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70fbc16e7d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9595 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-06 17:42:05 +00:00 |
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db2aafd8f4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9587 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-06 17:17:22 +00:00 |
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a746d1ce48
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9567 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-05 00:00:50 +00:00 |
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a5c6bfb1c5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9566 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-03-04 23:09:29 +00:00 |
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77f659a359
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9531 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-02-19 15:05:44 +00:00 |
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79410e394f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-02-15 17:32:15 +00:00 |
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7a286596d8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9416 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-02-08 21:38:50 +00:00 |
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20150c50a8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9257 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-01-10 15:44:14 +00:00 |
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a67b94ddb7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9172 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-01-02 16:15:05 +00:00 |
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0b10887ad4
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Changes to coulomb tables.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8973 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-17 23:27:34 +00:00 |
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e27125f93e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8908 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-05 15:21:35 +00:00 |
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64672be150
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8886 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-03 15:03:45 +00:00 |
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