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f286155dd3
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Merge pull request #1306 from stanmoore1/kk_angle_cosine
Add Kokkos version of angle/cosine
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2019-02-08 21:07:36 +01:00 |
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b871b4e13d
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Merge pull request #1321 from akohlmey/collected-small-fixes
Collected small fixes for the next patch release
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2019-02-08 17:19:01 +01:00 |
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a35f407dfc
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Patch release 8 February 2019
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2019-02-08 17:15:22 +01:00 |
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1b4ed9cb8d
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revert region optimization to create_atoms
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2019-02-08 16:24:48 +01:00 |
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8da5289638
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add readme file adapted from https://github.com/pmla/polyhedral-template-matching/blob/master/README.md to USER-PTM package
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2019-02-07 14:40:52 +01:00 |
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ad8aeb8b00
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using POSIX compatible version of strdup() (i.e. _strdup()) on windows
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2019-02-07 14:11:02 +01:00 |
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490f67d332
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third order tensor calculator
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2019-02-06 12:05:41 -08:00 |
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4226522e20
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minor dynmat changes and start of third order changes
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2019-02-05 17:52:28 -08:00 |
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8ec9b6fb64
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Memory Use Reduction
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2019-02-05 11:49:15 -08:00 |
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d7c2ecadad
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add support for using utils::sfgets() to pair style airebo and check whether sscanf() was parsing numbers correctly
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2019-02-05 17:05:49 +01:00 |
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0eef5ebaa3
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add support for using utils::sfgets() to pair style adp
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2019-02-05 17:04:54 +01:00 |
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c42b269803
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convert several more table styles to use utils::sfgets()
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2019-02-05 16:18:55 +01:00 |
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0c4e76ce84
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bugfix for fix qeq/reax to make it usable without pair reax/c
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2019-02-05 11:55:02 +01:00 |
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7e1f760b72
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rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
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2019-02-04 14:24:53 -05:00 |
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e00757e108
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support utils:sfgets()
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2019-02-04 14:23:29 -05:00 |
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9915a6725f
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Commit JT 020419
- correct in magelec (if ii<n)
- check correct, apply it to other pairs
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2019-02-04 17:21:59 +01:00 |
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d677335b23
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Merge remote-tracking branch 'lammps/master' into kim-v2-update
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2019-02-03 12:45:44 -06:00 |
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5c3e3f381b
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added a groupmap
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2019-02-03 09:13:37 -08:00 |
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b417cfda9b
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removed dead code and reduce compiler warnings about unused parameters
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2019-02-03 11:36:41 -05:00 |
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a8aeba78f3
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change write_coeff to use utils:sfgets()
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2019-02-02 10:20:49 -05:00 |
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adebe90315
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Optimized Dynamical Matrix
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2019-02-01 21:55:29 -08:00 |
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682b456aae
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Optimized (but not working) Dynamical Matrix command)
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2019-02-01 16:18:17 -08:00 |
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d6eaf73db1
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Merge pull request #1307 from akohlmey/next-patch-release
Patch release 1 February 2019
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2019-02-01 20:22:18 +01:00 |
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989496d26c
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use utils::sfgets() where the return status of fgets() is not checked
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2019-02-01 12:23:06 +01:00 |
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a401998ede
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correct sfgets() API to use const char for preprocessor string. whitespace cleanup
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2019-02-01 12:23:06 +01:00 |
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0fe5b6c34c
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apply cfvarg() function to compute reduce
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2019-02-01 12:23:06 +01:00 |
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a0699027f7
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fix typo
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2019-02-01 12:23:06 +01:00 |
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37821f4fa4
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more specific style matching for kspace
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2019-02-01 12:23:06 +01:00 |
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bb36e6e3c8
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implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
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2019-02-01 12:23:06 +01:00 |
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7fcc76f071
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implement the first three convenience utility functions
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2019-02-01 12:23:06 +01:00 |
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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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a9f8b17cbd
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Merge pull request #1282 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2019-02-01 00:24:15 +01:00 |
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f28ab59695
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output bounding box info for regions, if present
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2019-01-31 18:12:56 -05:00 |
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2e60e461a0
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must convert regions bounding box to lattice coordinates before checking to reduce lattice creation range
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2019-01-31 18:12:37 -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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cdb07f9f06
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Merge pull request #1310 from akohlmey/reaxc-with-qeq-shielded
Support using fix qeq/shielded with pair style reax/c
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2019-01-31 22:57:31 +01:00 |
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0cce3387bb
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Merge pull request #1285 from Adrian-Diaz/4D-grow-memory
Added 4D memory grow routine
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2019-01-31 17:32:45 +01:00 |
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327ca344ff
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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
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2019-01-31 13:49:05 +01:00 |
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ae6fb92478
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whitespace cleanup
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2019-01-31 12:02:43 +01:00 |
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8338969af5
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bugfix for create_atoms region optimization
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2019-01-31 11:46:03 +01:00 |
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ef5c327f74
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Merge branch 'master' into collected-small-changes
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2019-01-31 11:45:15 +01:00 |
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06d5c1d62f
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Merge pull request #1279 from akohlmey/create-atoms-bounding-box
Optimize performance of create_atoms for large boxes and small regions
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2019-01-31 09:39:55 +01:00 |
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a59a385d6e
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fix storage size for internal compute ids in fix plumed
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2019-01-31 02:55:37 -05:00 |
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ee5f39d895
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Patch release 1 February 2019
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2019-01-30 16:16:32 -05:00 |
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1d6bf1ea7d
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add overlooked entry to Purge.list
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2019-01-30 18:05:10 +01:00 |
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e195d6faee
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Fixed issue with not setting i-j, j-i coefficients correctly
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2019-01-30 08:37:04 -07:00 |
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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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f7bb48102f
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Fix in extract() method of pair_thole
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2019-01-29 18:03:12 +01:00 |
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bad6c8aa35
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Patch release 30 January 2019
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2019-01-29 13:37:50 +01:00 |
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