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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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e3e040227b
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Fix issues in Kokkos topology files
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2018-05-30 12:31:20 -06:00 |
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749f1ff407
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Merge pull request #875 from akohlmey/collected-small-fixes
Collected small changes and bug fixes for the next patch release
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2018-05-03 11:28:00 -06:00 |
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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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c7edc6636a
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make sure all allocatable class pointers are initialized to NULL
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2018-04-26 16:13:19 -04:00 |
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6f9a2245d2
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add write_data() support to 4 more dihedral styles, which completes the set
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2018-04-23 16:56:19 -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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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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94a923191a
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more whitespace cleanup
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2018-03-15 22:02:02 -04:00 |
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6b34a30528
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compute energy correctly for bond style gromos
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2017-10-20 14:53:22 -04:00 |
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374d619769
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add gromos bond style
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2017-10-16 14:57:12 -04:00 |
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3df9caf435
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drop const qualifier to allow bracketing of lookup index
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2017-10-13 10:29:49 -04:00 |
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fa2e5ac2d9
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handle lookup exceptions consistently across energy and energy+force lookup in bond/angle style table
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2017-10-13 10:13:34 -04:00 |
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b7c7492608
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handle invalid lookup for bond/angle tabulation
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2017-10-13 09:50:56 -04:00 |
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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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c5430b0a26
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print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
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2017-06-22 18:41:44 -04:00 |
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60c3f3d64c
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use CHARMM energy conversion factor with new CHARMM pair styles
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2017-06-22 09:15:15 -06:00 |
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0c6a751751
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may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber
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2017-06-21 19:29:31 -04:00 |
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612b44a895
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enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
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2017-06-21 19:15:52 -04:00 |
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684b7334a5
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enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
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2017-06-21 19:08:02 -04:00 |
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30babd8157
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Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
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2017-05-18 09:12:47 -06:00 |
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d807ba1974
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whitespace cleanup
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2017-05-16 00:26:39 -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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addd87c0f7
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new Section package and start doc pages and build scripts
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2017-05-04 11:22:20 -06:00 |
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4da8c1c4e2
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patch 11Apr17
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2017-04-11 09:00:37 -06:00 |
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f19f558220
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Removed changed bond_harmonic from wrong position.
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2017-04-10 10:06:03 -04:00 |
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c041727e4f
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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394e9b42b0
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new CHARMM pair styles with force swithing/shifting
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2017-03-24 13:53:07 -06:00 |
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cfe818a175
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remove unused variables from fix_cmap
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2017-01-27 08:35:36 -07:00 |
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f6a819580c
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pair TIP4P bug fix for cutoffs >> box size
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2017-01-06 09:57:27 -07:00 |
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0ffa50f8e8
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tweaked author syntax
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2016-11-22 08:15:13 -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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991034b632
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have bond style table exit when bond length is outside table range
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2016-10-21 14:01:06 -04:00 |
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ef079ae4eb
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bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
this closes #56
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2016-10-10 23:56:36 -04:00 |
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887981cfaa
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bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
this closes #182
(cherry picked from commit 4921dc18a0)
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2016-10-06 17:20:22 -04:00 |
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c3ff8812b3
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added XOR operator to variable command
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2016-10-03 17:57:33 -06:00 |
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5bb85b482d
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remove unused variable
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2016-09-30 09:38:50 -04:00 |
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cb7bd2799e
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flag header as C++ to emacs
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2016-09-30 07:39:45 -04:00 |
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0eeb240730
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whitespace cleanup, fix bug in looking for empty strings, improve read performance and handling of comments
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2016-09-30 07:22:47 -04:00 |
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b97b9dd661
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new fix cmap command
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2016-09-26 08:40:53 -06:00 |
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9b2d5ff3e7
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remove executable permissions on non-executables and non-scripts
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2016-09-08 14:45:07 -04:00 |
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15068b6354
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-02 14:08:20 +00:00 |
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f70a764d5c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-04-22 15:55:54 +00:00 |
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61c0608ffa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-03-14 18:45:15 +00:00 |
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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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