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96d943513e
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more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
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2020-06-29 11:48:54 -04:00 |
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d5b9948129
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extend FreeBSD preprocessor checks to other BSD flavors
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2020-05-03 01:00:01 -04:00 |
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2b542eacb7
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add FreeBSD compatibility
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2020-05-02 15:56:24 -04:00 |
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2b39c9968f
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Merge pull request #1913 from jrgissing/molecule_template_moleculeIDs
Molecule template: molecule-IDs and fragments
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2020-03-18 20:31:29 -04:00 |
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d7cade9d46
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Merge branch 'master' into molecule_template_moleculeIDs
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2020-03-17 23:08:00 -06:00 |
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649a8cc01a
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Fix typo
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2020-03-14 13:57:48 +09:00 |
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8af9d40392
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Update DOI resolver
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
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2020-03-12 16:53:24 +09:00 |
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73186e4d26
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correction to molecule-ID-increment logic
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2020-03-08 16:06:49 -06:00 |
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1110124627
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let 'fix deposit' know about molecule template molecule IDs
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2020-03-06 22:04:16 -07:00 |
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9ed987c255
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minor changes to syntax and documentation of fix deposit orient
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2020-01-13 13:15:17 -07:00 |
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e8d11931ec
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merged in current master
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2020-01-13 10:34:31 -07:00 |
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877329c1e4
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rename rflag to orientflag to be consistent with documentation and more readable
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2019-10-08 16:35:50 +02:00 |
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a705b635a5
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remove cstdio include
cstdio is implicitly included by pointers.h which is included by fix.h.
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2019-09-25 14:36:26 -04:00 |
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ff991c4c53
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Added new keywords orientation rx ry rz to restrict random rotation
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2019-09-24 15:10:47 -04:00 |
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25c3a452f2
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Added New keywords rotation rx ry rz to fix_deposit
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2019-09-18 17:29:45 -04:00 |
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e5af9db84c
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clean up includes in MC and MISC package
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2019-07-07 11:49:13 -04:00 |
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416911aa7e
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more rearranging of include file order to put implementation headers first
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2019-07-03 21:57:39 -04:00 |
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4ec3a508fc
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bulk removal of #include <cstdio> from header files
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2019-06-27 21:54:07 -04:00 |
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8b49cac86a
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correct dimensionality of cut_coul property in Pair::extract()
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2019-06-24 09:09:22 -04:00 |
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171d74f2f2
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remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
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2019-06-23 16:43:54 -04:00 |
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f73c848ee4
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detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit
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2019-05-31 00:31:36 -04:00 |
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4243af30d7
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properly store 64-bit integers for next_reneighbor into double type buffers for restarts of fixes
also store number of attemps and number of successes in restart and retrieve those from it
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2019-05-31 00:23:12 -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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1991ff6c48
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consistent formatting: replace "if( XXX)" with "if (XXX)"
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2018-12-29 17:08:12 -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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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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9c27548a5c
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more replacing of sprintf() with snprintf()
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2018-09-06 10:45:48 -04:00 |
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71bc72ec13
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formatting: add additional space to avoid bad syntax highlights
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2018-08-27 22:13:43 -04:00 |
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92a4dc25b1
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Fix unused params in packages (#1076)
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2018-08-24 10:42:08 -06:00 |
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479cc9424d
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C include
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2018-06-14 13:57:10 +02:00 |
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673202d05f
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Bugfix for pair_nm and tail correction
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2018-06-14 13:44:55 +02:00 |
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71e1867dd2
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move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
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2018-05-10 00:50:20 -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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5221ac2d55
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add placeholders to include files for error messges
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2018-04-03 17:48:31 -06:00 |
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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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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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911529ab24
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correct typo
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2018-02-21 08:43:33 +01:00 |
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a5a47899a3
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make XDR support for dump style xtc compile on MacOSX
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2018-02-20 22:10:21 +01:00 |
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c3d1cee5f9
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try to use OS-provided (and obsoleted) RPC headers for XDR. always use bundled code
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2018-02-02 09:23:02 +01:00 |
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e196a2b9e5
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import changes to various fixes by aidan to include virial contributions
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2017-09-11 22:24:06 -04:00 |
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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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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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7dd60f9737
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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8756a1017d
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Kokkos updates by Stan
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2016-11-17 08:58:22 -07:00 |
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1ff75eaba2
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Initialized pointers in MISC and MOLECULE
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2016-11-07 17:15:48 +01:00 |
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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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a8d7ca367d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15564 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-10 20:19:52 +00:00 |
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751786364d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15367 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-23 16:11:53 +00:00 |
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