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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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e00757e108
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support utils:sfgets()
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2019-02-04 14:23:29 -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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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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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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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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d2846404bd
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update development workflow description to state of latest discussions
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2019-01-31 02:55:11 -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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ccdfde4978
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Update example log file
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2019-01-30 15:16:35 +01:00 |
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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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8cc593fe6b
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Merge pull request #1308 from agiliopadua/master
Fix in extract() method of pair_thole
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2019-01-30 08:12:30 +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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1465352454
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some cleanups and small bugfixes to conform better with python conventions
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2019-01-28 17:37:05 -05:00 |
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0cae619320
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increase portability by using python modules instead of subprocesses
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2019-01-28 15:54:19 -05:00 |
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b7ab017a76
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improve portability by using shutil.copyfile, os.path.join, and make -C
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2019-01-28 17:44:46 +01:00 |
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4fcfa4987a
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fix typo
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2019-01-28 14:56:47 +01:00 |
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53f600ea35
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use enable all available plumed modules when using download/compile mode
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2019-01-26 09:55:48 -05:00 |
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8c323a7056
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fix issue in USER-PLUMED due to incorrectly copying strings
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2019-01-26 05:58:41 -05:00 |
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21dac57c7c
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fix typo
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2019-01-26 05:16:38 -05:00 |
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6c72d15c31
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Merge branch 'core_soft' of https://github.com/agiliopadua/lammps into combined-user-fep-soft-updates
Resolved Conflicts:
doc/src/Commands_pair.txt
doc/src/pair_fep_soft.txt
doc/src/pair_style.txt
doc/src/pairs.txt
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2019-01-25 16:25:19 +01:00 |
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f2aab01e96
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Approximation in tail correction better explained
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2019-01-25 15:04:52 +01:00 |
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fb30d2d078
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Merge pull request #1303 from pastewka/19_dump_nc1
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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2019-01-25 10:42:46 +01:00 |
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1927659fb1
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fix cut-n-paste bug in extract_setting() method
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2019-01-24 17:55:37 +01:00 |
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272ff1dbdf
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link class2 soft-core pair styles from pair style overviews
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2019-01-24 11:20:12 -05:00 |
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06c8a67247
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Updated broken links to pair_fep_soft
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2019-01-24 17:10:39 +01:00 |
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