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19831 Commits

Author SHA1 Message Date
Axel Kohlmeyer 4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check 2020-02-13 16:03:58 +01:00
Axel Kohlmeyer 5d467bcc74
Merge pull request #1876 from Vsevak/tip4p_gpu_sharedtypes 
TIP4P GPU kernel: shared memory optimization
 2020-02-12 11:11:17 -05:00
Axel Kohlmeyer 10a76affd4
Merge pull request #1877 from ellio167/openkim-models-docs 
Add openkim-models install instructions
 2020-02-12 11:08:25 -05:00
Ryan S. Elliott cf67c16fcb Add openkim-models install instructions 2020-02-11 22:33:56 -06:00
Vsevak d024b3d340 Add shared memory optimization 2020-02-12 01:35:44 +03:00
Axel Kohlmeyer bfaae6860e
fix controller 2020-02-11 16:28:45 +01:00
Axel Kohlmeyer e4a730d57a
fix bond/react, box/relax, ehex 2020-02-11 16:14:00 +01:00
Axel Kohlmeyer 6d5c001b61
delete no longer used equations 2020-02-11 14:57:31 +01:00
Axel Kohlmeyer 440f3b9492
correct for typo in txt style markup 2020-02-11 14:54:54 +01:00
Axel Kohlmeyer 3314b4853e
convert compute xrd to use embedded math 2020-02-11 11:26:29 +01:00
Axel Kohlmeyer 002fff95c6
copy large target image files only once 2020-02-11 11:07:55 +01:00
Axel Kohlmeyer ed9c8b4ea0
reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs 2020-02-11 00:30:09 -05:00
Axel Kohlmeyer 23b7adc9b2
we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set 2020-02-11 00:06:41 -05:00
Axel Kohlmeyer ec3e687b0c
fix bug in set type/ratio when operating on subsets 2020-02-10 16:22:23 -05:00
Axel Kohlmeyer c8034d19c4
fix up remaining computes for embedded math and a few other issues 2020-02-10 16:21:19 -05:00
Richard Berger e952bcb5ac Fix pdf build of pair_atm docs 2020-02-08 20:09:40 +01:00
Richard Berger 86ebc8260e Update pair_atm docs 2020-02-08 19:24:27 +01:00
Richard Berger 712dbe6acc Update pair_airebo docs 2020-02-08 19:07:54 +01:00
Richard Berger 5bb28e9e84 Update pair_agni docs 2020-02-08 18:36:34 +01:00
Richard Berger 01805cf6ce Update pair_adp 2020-02-08 18:09:19 +01:00
Axel Kohlmeyer db805bc009
first chunk of compute commands to be converted to use embedded math 2020-02-04 17:05:23 -05:00
Axel Kohlmeyer 301a662a1d
cosmetic corrections 2020-02-03 13:41:50 -05:00
Axel Kohlmeyer f0935feabe
Merge pull request #1868 from akohlmey/next_patch_version 
Step version strings for next patch release
 2020-02-03 11:50:12 -05:00
Axel Kohlmeyer 966bc626fc
Merge pull request #1858 from akohlmey/fft-consistency 
Improved consistency and thread support in FFTs
 2020-02-03 11:14:16 -05:00
Axel Kohlmeyer f95428ee5e
Merge pull request #1867 from akohlmey/doc-convert-to-mathjax 
Convert more documentation to use embedded math expressions
 2020-02-03 11:11:33 -05:00
Axel Kohlmeyer b71e41dc8a
minor fixes 2020-02-03 10:48:04 -05:00
Axel Kohlmeyer 1827ce1d32
update dynamical_matrix docs 2020-02-03 09:01:31 -05:00
Axel Kohlmeyer 73364404a1
Step version strings for next patch release 2020-02-03 07:18:31 -05:00
Axel Kohlmeyer ecf30b47a0
Convert and revise a few more files (minimize, neb, tricilinic) 2020-02-02 22:35:39 -05:00
Axel Kohlmeyer fde2a59b0e
update documentation for contributing files and building the manual to using rst files 2020-02-02 19:05:35 -05:00
Axel Kohlmeyer 5b557ca4c8
remove references to .txt files for building the documentation 2020-02-02 18:50:49 -05:00
Axel Kohlmeyer 8ef3d77724
Convert documentation of improper styles from images to mathjax 2020-02-02 18:22:40 -05:00
Axel Kohlmeyer 949f88eb65
Convert documentation of dihedral styles from images to mathjax 2020-02-02 17:22:54 -05:00
Axel Kohlmeyer bbf229e8cc
Merge pull request #1866 from YunxingZuo/master 
add SNAP and quadratic SNAP potentials for six elemental systems
 2020-02-02 06:55:09 -05:00
YunxingZuo 0a10f5567a correct potential file format to be compatible with latest lammps 2020-01-31 21:04:03 -08:00
YunxingZuo 01a6608fb6 add SNAP and quadratic SNAP potentials for six elemental systems 2020-01-31 19:30:02 -08:00
Axel Kohlmeyer 2b6a022309
Merge branch 'master' into fft-consistency 2020-01-31 20:51:58 -05:00
Axel Kohlmeyer dd91d519e1
Merge pull request #1703 from jboschen/nwchem 
add NWChem wrapper to client/server mode for AIMD
 2020-01-31 20:50:51 -05:00
Axel Kohlmeyer 5983c2a87d
Merge pull request #1864 from akohlmey/doc-remove-redundant-links 
More documentation ReStructuredText cleanup
 2020-01-31 17:32:51 -05:00
Axel Kohlmeyer 472fe8216f
address spelling errors 2020-01-31 16:54:27 -05:00
Axel Kohlmeyer b66717d8cb
add one more missing link 2020-01-31 16:40:41 -05:00
Axel Kohlmeyer a9a2a9fef9
provide updated information on how to report bugs on github or via e-mail 2020-01-31 16:39:34 -05:00
Axel Kohlmeyer f386598c54
restore missing links 2020-01-31 16:39:09 -05:00
Axel Kohlmeyer 1a4e6228a2
add false positive 2020-01-31 15:59:26 -05:00
Axel Kohlmeyer 21a80e9b50
fix typo 2020-01-31 15:57:52 -05:00
Axel Kohlmeyer 8fd2ab78f1
Merge branch 'master' into nwchem 
# Conflicts:
#	doc/src/Howto_client_server.rst
#	doc/src/server_md.txt
 2020-01-31 15:56:25 -05:00
Axel Kohlmeyer 97addd2bee
Merge branch 'master' into doc-remove-redundant-links 
# Conflicts:
#	doc/src/min_modify.rst
#	doc/src/min_style.rst
#	doc/src/minimize.rst
 2020-01-31 15:39:25 -05:00
Axel Kohlmeyer 947827fe1f
Merge pull request #1052 from jguenole/adaptglok 
Optimized implementation of FIRE
 2020-01-31 15:24:00 -05:00
Axel Kohlmeyer 0f37e641eb
restore one global definition of previously removed links, that are still in use 2020-01-31 14:09:12 -05:00
Axel Kohlmeyer 3169ef772b
delete superfluous horizontal line plus preceding empty lines at the end of doc files 2020-01-31 14:06:14 -05:00