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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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9fcd69921f
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Commit JT 020419
- neb/spin implemneted
- rotational initial states to be implemented
- climbing image to be implemented
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2019-02-04 11:27:00 -07:00 |
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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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b9d8b5f501
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lib extension for Mac Os X
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2019-02-04 09:23:29 +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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a9b0fb9e9d
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Some adjustments to kim Install.py
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2019-02-03 12:43:48 -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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7c2a61ad4c
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Define lib_ext
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2019-02-02 17:55:09 +01:00 |
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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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562bc4e584
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Update install.py
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2019-02-02 13:05:26 +01:00 |
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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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64834e4a3d
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Update Kokkos library
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2019-02-01 12:45:54 -07:00 |
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d6eaf73db1
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Merge pull request #1307 from akohlmey/next-patch-release
Patch release 1 February 2019
patch_1Feb2019
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2019-02-01 20:22:18 +01:00 |
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2b5073fb90
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Merge pull request #1311 from akohlmey/correct-delete-callback
Correct calls to atom->delete_callback()
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2019-02-01 17:25:25 +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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f2a977884c
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Merge pull request #1290 from akohlmey/python-script-portability
Use argparse module in for Install.py scripts in lib and further portability and consistency enhancements. Some lint removal as well.
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2019-02-01 01:18:40 +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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8ee1fefe19
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add pointer to README and Manual to help.
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2019-01-31 18:46:43 -05:00 |
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763dda64af
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update lib/gpu/README to current state
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2019-01-31 18:45:17 -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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d6a918f4fd
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Merge pull request #1270 from akohlmey/get-moltemplate-from-web
Replace bundled moltemplate distribution with installation instructions only
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2019-01-31 22:58:31 +01:00 |
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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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a93d8dda3c
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add example input and logfiles for using fix qeq/shielded with pair style reax/c
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2019-01-31 14:14:29 +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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c5256624e8
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document coul/streitz and reax/c keywords to extract qeq parameters from pair styles
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2019-01-31 13:48:06 +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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14ab0ec459
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remove references to pre-installed packages as this was changed with the 22 August 2018 version
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2019-01-31 12:02:22 +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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0e1c6082b0
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Merge pull request #1309 from PabloPiaggi/pair_entropy
compute entropy/atom - enhancement/optimization
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2019-01-31 09:36:44 +01:00 |
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