jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
19,917 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

19917 Commits

Author SHA1 Message Date
mariella ippolito 36458a95b7 Updated 2020-02-18 10:59:51 +01:00
mariella ippolito 387a283157 more lib compilation updates 2020-02-18 10:55:13 +01:00
mariella ippolito 82b57bd3b8 Upfated Makefile.foo inside lib/qmmm 2020-02-18 10:47:04 +01:00
Axel Kohlmeyer 960553db58
remove C++11 check for stable release 2020-02-17 15:09:24 -05:00
Axel Kohlmeyer ad125bf36a
Merge pull request #1881 from akohlmey/next_lammps_version 
Update version string for next patch release
 2020-02-17 14:53:17 -05:00
Axel Kohlmeyer fe6f6b3002
Merge pull request #1869 from akohlmey/doc-continued-refactoring 
More documentation refactoring for embedding math expressions
 2020-02-17 13:06:07 -05:00
Axel Kohlmeyer f9bee338dd
Merge pull request #1875 from akohlmey/collected-small-fixes 
Collected small bug fixes and updates
 2020-02-17 11:40:27 -05:00
Axel Kohlmeyer f69c6196a0
Merge branch 'master' into doc-continued-refactoring 
# Conflicts:
#	doc/src/compute_fep.rst
 2020-02-17 17:37:10 +01:00
Axel Kohlmeyer c8561ecef0
Merge pull request #1879 from akohlmey/user-plumed-update 
Update USER-PLUMED to include support for version 2.6.0. Fix bug in API check
 2020-02-17 11:32:10 -05:00
Axel Kohlmeyer d01b0ed543
Merge pull request #1882 from agiliopadua/docs 
Convert documentation of compute_fep, pair_fep_soft, pair_nm to mathjax
 2020-02-17 11:31:43 -05:00
Axel Kohlmeyer b30670d405
correct some grammar and style issues in describing using/building LAMMPS on windows 2020-02-17 10:27:57 +01:00
Axel Kohlmeyer 4a2f05d333
convert pair styles srp to tersoff 2020-02-16 13:42:37 -05:00
Axel Kohlmeyer 3f5bb96aed
pair ufm to pair zbl 2020-02-15 16:47:32 -05:00
Axel Kohlmeyer a508138510
convert wall fixes to embedded math 2020-02-15 12:13:32 -05:00
Axel Kohlmeyer b25f781071
convert docs for more fixes 2020-02-15 11:35:21 -05:00
Agilio Padua 0e2604fc80 Convert documentation of compute_fep and pair_fep_soft to mathjax 2020-02-15 16:19:39 +01:00
Axel Kohlmeyer fd8cd6faa5
typeset hyperdynamics fix docs with embedded math 2020-02-15 06:50:04 -05:00
Axel Kohlmeyer b0de48e47f
convert some more fixes 2020-02-15 02:31:50 -05:00
Axel Kohlmeyer f4b64e8d91
fix typo in comment 2020-02-14 18:29:11 -05:00
Axel Kohlmeyer 07c5adc57a
we need more specific matches to correctly handle TIME and TIMESTEP items 2020-02-14 16:07:34 -05:00
Axel Kohlmeyer 381ac888c8
initialize cut_respa to NULL in constructor to avoid uninitialized access 2020-02-14 15:51:38 -05:00
Axel Kohlmeyer 9bff431553
make sure coulomb tables are initialized in all coul/long GPU pair styles 2020-02-14 15:50:49 -05:00
Axel Kohlmeyer 0b57549f4c
must generate coulomb tables with pair style lj/class2/coul/long/gpu 2020-02-14 15:34:12 -05:00
Axel Kohlmeyer c23f164639
Increase portability to more C++ compilers 2020-02-14 13:40:31 -05:00
Axel Kohlmeyer 2de515c671
improve layout 2020-02-14 12:31:55 +01:00
Axel Kohlmeyer 74a2fd973b
convert docs for fixes eos/cv, eos/table/rx, gcmc, grem, langevin/spin, lb/fluid 2020-02-14 12:27:55 +01:00
Axel Kohlmeyer c47245c629
update/correct lammps executable manpage 2020-02-14 10:33:08 +01:00
Axel Kohlmeyer d7a7c103ca
Update version string for next patch release 2020-02-14 09:55:56 +01:00
Richard Berger 7b32b1e595 Update pair_body_rounded_polyhedron docs 2020-02-14 09:52:06 +01:00
Richard Berger b1493d651f Update pair_body_rounded_polygon docs 2020-02-14 09:44:03 +01:00
Axel Kohlmeyer f70e39c366
update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate 2020-02-14 09:30:06 +01:00
Richard Berger 147d430a6d Update pair_body_nparticle docs 2020-02-14 09:27:55 +01:00
Richard Berger e339e1735d Update pair_beck docs 2020-02-14 09:19:32 +01:00
Axel Kohlmeyer 076c28538c
Merge branch 'read_dump_item_time' of https://github.com/mkanski/lammps into collected-small-fixes 2020-02-13 13:13:24 -05:00
Axel Kohlmeyer 9e35b85335
Merge remote-tracking branch 'github/master' into collected-small-fixes 2020-02-13 13:13:12 -05:00
mkanski 7c62bce7d9 Enable reading dump file with ITEM:TIME 2020-02-13 18:13:22 +01:00
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