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5691ec3dfd
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insure cvflag is zero, other tweaks
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2020-11-18 15:05:11 -07:00 |
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c0f3697d9e
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Undo value changes for CENTROID constants
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2020-11-16 10:51:56 -05:00 |
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f3bc76d6a4
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Add CENTROID enum and rename some constants
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2020-11-16 10:35:42 -05:00 |
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7500d902da
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Shorten constant names and move to force.h
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2020-11-13 17:15:40 -05:00 |
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0183e999c9
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consistently return "memory_usage" as double.
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2020-09-15 01:59:58 -04:00 |
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a4a1f7e848
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more IWYU cleanup
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2020-09-02 23:49:17 -04:00 |
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f88f4cd60e
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more include file updates
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2020-09-02 21:44:04 -04:00 |
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4396dbd9a3
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move Force::open_potential() to utils::open_potential()
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2020-08-29 22:37:14 -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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4824c4608c
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add unit conversion checking support to Force::open_potential()
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2020-06-25 12:22:29 -04:00 |
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4f804f58e3
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Merge remote-tracking branch 'origin/master' into refactor-table-reading
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2020-06-05 16:41:05 -04:00 |
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4a6d3bc0e0
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Move common potentials opening code to utils
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2020-06-04 17:18:28 -04:00 |
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b27ef02bc2
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no local buffers and snprintf() in a bunch of style creation functions
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2020-06-04 14:36:56 -04:00 |
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29574eaa45
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added "likewise" as suggested by @sjplimp
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2019-10-11 17:19:47 +02:00 |
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da56c7fc66
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document freshly added warnings in header and manual
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2019-10-11 16:47:35 +02:00 |
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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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b53df3dd63
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disable optimization on functions building factories for many entries
this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
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2019-06-06 20:37:17 -04:00 |
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f2113ab04a
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update manual and headers for updated error message
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2019-04-08 07:16:22 -04:00 |
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7deb1df2b6
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split kspace style constructor into plain constructor and settings() method
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2018-10-18 16:30:45 -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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3c94f7d5d1
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add pointer Force class to temporarily hold the name of the restarted pair style
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2018-03-19 18:03:13 -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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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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b190abea39
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sync with GH
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-08 20:20:32 +00:00 |
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f7c2fdf335
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15347 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-22 19:41:45 +00:00 |
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7cea607190
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14789 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-03-28 15:04:09 +00:00 |
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79466c37d8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14474 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-23 00:47:25 +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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46e7b64176
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14157 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 23:13:53 +00:00 |
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84a5ec39ec
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-23 23:30:50 +00:00 |
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4c2103f695
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-18 21:54:52 +00:00 |
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53608d09a6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-07 21:35:17 +00:00 |
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0f6eb0877e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-14 16:30:03 +00:00 |
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f3e58c8d0a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11841 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-29 22:43:28 +00:00 |
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8871abb708
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11780 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-11 20:23:51 +00:00 |
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0de9e4252b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-04 16:40:17 +00:00 |
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cd9ad0b7d2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11391 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-30 18:18:18 +00:00 |
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bad19033d0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-17 18:43:09 +00:00 |
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cccc6475d9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-24 21:01:12 +00:00 |
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cb7f385d43
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-23 19:01:37 +00:00 |
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d694b0dee0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10196 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-29 21:20:42 +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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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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aa8aeb0294
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8164 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-23 16:24:30 +00:00 |
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60f3287584
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Adding force->angstrom and force->qelectron to force.h and update.cpp for all unit systems. Not using these quantities all at, yet.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-24 18:32:22 +00:00 |
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1217612ab6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7761 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-13 15:33:29 +00:00 |
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891740f4a2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7374 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-16 01:37:13 +00:00 |
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9224da83ab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7303 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-08 00:32:34 +00:00 |
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