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5d467bcc74
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Merge pull request #1876 from Vsevak/tip4p_gpu_sharedtypes
TIP4P GPU kernel: shared memory optimization
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2020-02-12 11:11:17 -05:00 |
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10a76affd4
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Merge pull request #1877 from ellio167/openkim-models-docs
Add openkim-models install instructions
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2020-02-12 11:08:25 -05:00 |
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cf67c16fcb
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Add openkim-models install instructions
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2020-02-11 22:33:56 -06:00 |
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d024b3d340
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Add shared memory optimization
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2020-02-12 01:35:44 +03:00 |
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bfaae6860e
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fix controller
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2020-02-11 16:28:45 +01:00 |
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e4a730d57a
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fix bond/react, box/relax, ehex
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2020-02-11 16:14:00 +01:00 |
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6d5c001b61
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delete no longer used equations
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2020-02-11 14:57:31 +01:00 |
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440f3b9492
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correct for typo in txt style markup
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2020-02-11 14:54:54 +01:00 |
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3314b4853e
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convert compute xrd to use embedded math
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2020-02-11 11:26:29 +01:00 |
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002fff95c6
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copy large target image files only once
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2020-02-11 11:07:55 +01:00 |
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ed9c8b4ea0
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reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
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2020-02-11 00:30:09 -05:00 |
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23b7adc9b2
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we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
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2020-02-11 00:06:41 -05:00 |
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ec3e687b0c
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fix bug in set type/ratio when operating on subsets
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2020-02-10 16:22:23 -05:00 |
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c8034d19c4
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fix up remaining computes for embedded math and a few other issues
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2020-02-10 16:21:19 -05:00 |
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1430d1cb12
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...and one more
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2020-02-08 15:30:13 -05:00 |
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f82892c45a
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refactor one more fix
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2020-02-08 15:28:10 -05:00 |
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8f3c94f33b
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document new error message
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2020-02-08 15:22:54 -05:00 |
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5f68f3006f
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replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
This allows a more specific tracking of whether multiple fixes are
modifying the same box parameter and error out in that case.
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2020-02-08 15:12:26 -05:00 |
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e952bcb5ac
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Fix pdf build of pair_atm docs
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2020-02-08 20:09:40 +01:00 |
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86ebc8260e
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Update pair_atm docs
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2020-02-08 19:24:27 +01:00 |
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712dbe6acc
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Update pair_airebo docs
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2020-02-08 19:07:54 +01:00 |
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5bb28e9e84
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Update pair_agni docs
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2020-02-08 18:36:34 +01:00 |
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01805cf6ce
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Update pair_adp
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2020-02-08 18:09:19 +01:00 |
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8c82c60f2f
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fix of style related issues
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2020-02-07 13:29:05 -05:00 |
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0204bf286b
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CNT package
The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
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2020-02-06 16:50:38 -05:00 |
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e982f418d3
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remove whitespace issues
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2020-02-05 13:54:56 -05:00 |
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db805bc009
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first chunk of compute commands to be converted to use embedded math
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2020-02-04 17:05:23 -05:00 |
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301a662a1d
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cosmetic corrections
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2020-02-03 13:41:50 -05:00 |
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f0935feabe
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Merge pull request #1868 from akohlmey/next_patch_version
Step version strings for next patch release
patch_4Feb2020
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2020-02-03 11:50:12 -05:00 |
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966bc626fc
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Merge pull request #1858 from akohlmey/fft-consistency
Improved consistency and thread support in FFTs
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2020-02-03 11:14:16 -05:00 |
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f95428ee5e
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Merge pull request #1867 from akohlmey/doc-convert-to-mathjax
Convert more documentation to use embedded math expressions
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2020-02-03 11:11:33 -05:00 |
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b71e41dc8a
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minor fixes
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2020-02-03 10:48:04 -05:00 |
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1827ce1d32
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update dynamical_matrix docs
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2020-02-03 09:01:31 -05:00 |
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73364404a1
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Step version strings for next patch release
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2020-02-03 07:18:31 -05:00 |
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ecf30b47a0
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Convert and revise a few more files (minimize, neb, tricilinic)
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2020-02-02 22:35:39 -05:00 |
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244828d193
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add map IDs check to dihedral constraint
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2020-02-02 18:05:27 -07:00 |
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fde2a59b0e
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update documentation for contributing files and building the manual to using rst files
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2020-02-02 19:05:35 -05:00 |
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5b557ca4c8
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remove references to .txt files for building the documentation
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2020-02-02 18:50:49 -05:00 |
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8ef3d77724
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Convert documentation of improper styles from images to mathjax
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2020-02-02 18:22:40 -05:00 |
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33fc22b752
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Fix echo in Makefile
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2020-02-03 01:55:20 +03:00 |
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949f88eb65
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Convert documentation of dihedral styles from images to mathjax
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2020-02-02 17:22:54 -05:00 |
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bbf229e8cc
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Merge pull request #1866 from YunxingZuo/master
add SNAP and quadratic SNAP potentials for six elemental systems
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2020-02-02 06:55:09 -05:00 |
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0a10f5567a
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correct potential file format to be compatible with latest lammps
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2020-01-31 21:04:03 -08:00 |
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01a6608fb6
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add SNAP and quadratic SNAP potentials for six elemental systems
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2020-01-31 19:30:02 -08:00 |
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2b6a022309
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Merge branch 'master' into fft-consistency
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2020-01-31 20:51:58 -05:00 |
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dd91d519e1
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Merge pull request #1703 from jboschen/nwchem
add NWChem wrapper to client/server mode for AIMD
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2020-01-31 20:50:51 -05:00 |
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5983c2a87d
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Merge pull request #1864 from akohlmey/doc-remove-redundant-links
More documentation ReStructuredText cleanup
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2020-01-31 17:32:51 -05:00 |
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472fe8216f
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address spelling errors
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2020-01-31 16:54:27 -05:00 |
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b66717d8cb
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add one more missing link
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2020-01-31 16:40:41 -05:00 |
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a9a2a9fef9
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provide updated information on how to report bugs on github or via e-mail
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2020-01-31 16:39:34 -05:00 |
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