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15394 Commits

Author SHA1 Message Date
Axel Kohlmeyer b02362b943 add manual treatment of source dependencies between USER-REAXC and USER-OMP 2018-07-30 19:09:16 +02:00
Axel Kohlmeyer 82c9e8a52c add explicit pattern based dependencies for CORESHELL packages, so KSPACE is no longer enforced 2018-07-30 18:56:56 +02:00
Steve Plimpton 2bb11ef47a
Merge pull request #1021 from akohlmey/spin-package-fixes 
SPIN package fixes, especially for DMI
 2018-07-30 10:39:35 -06:00
Steve Plimpton 4a8f2c2d29
Merge pull request #1020 from akohlmey/coverity-inspired-fixes 
Coverity inspired fixes to BODY package
 2018-07-30 10:39:08 -06:00
Axel Kohlmeyer 882e1e5138 resolve dependency problem between RIGID and USER-OMP package 2018-07-30 18:32:28 +02:00
Amrita Goswami b76f86602a
docs: Fix spelling mistakes and clarify Tools.txt 2018-07-30 21:18:59 +05:30
HaoZeke a00d7becc3
emacs: Major readme update and refactor 
Also update the license and switch to GPL v2 like lammps
 2018-07-30 20:51:28 +05:30
HaoZeke 2c9e96be11
emacs: Stop forcing filename patterns 2018-07-30 19:58:18 +05:30
HaoZeke 82fc3b99d9
emacs: Update mode file 
This is a squashed commit including the following changes:
1) Update mode header
2) Clean up white-space
3) Fix free variable warning
4) Add proper file ending stuff
5) Rename to keep conventional naming scheme
6) Updates to the readme
7) Update to conform to `package-lint` criteria
8) Add license header
9) Add in-file instructions
 2018-07-30 19:37:01 +05:30
Jacob Gissinger 528fc8f6a1
Merge pull request #21 from lammps/master 
rebase
 2018-07-29 16:04:36 -05:00
Richard Berger fa9b46fb40 Add BUILD_DOC option to CMake README.md 2018-07-29 00:08:20 -04:00
Richard Berger 8fccf6b9b4 Use absolute paths for docenv 2018-07-28 23:31:50 -04:00
Richard Berger 99985a1d5b Add profile.d files to set LAMMPS_POTENTIALS environment variable 2018-07-27 20:31:53 -04:00
Axel Kohlmeyer 6cd7299920 update CODEOWNERS file to automatically notify @julient31 on changes to the SPIN package 2018-07-27 12:10:43 +02:00
julient31 28993d9823 Commit JT 072618 
- improvements documentation (dmi and exchange)
- correction error cross product in pair_spin_dmi.cpp
- implementation mech. part in pair_spin_dmi.cpp
- correction in all pairs: init_one for [j][i] couples
- correction in atom_vec_spin.cpp: index error in read_data
- some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
 2018-07-27 12:00:15 +02:00
sergeylishchuk 649d0167c8 sorted out restart 2018-07-27 10:41:01 +01:00
Axel Kohlmeyer 2af88dcc26 avoid uninitialized variables 2018-07-27 10:39:01 +02:00
Axel Kohlmeyer 8075b98fc5 initialize rsqinv 2018-07-27 10:24:38 +02:00
Axel Kohlmeyer f63e2b6eaf simplify code and guarantee that "mode" is initialized 2018-07-27 10:24:15 +02:00
Richard Berger 06335e77cb Ensure doc is built by default when enabled 2018-07-27 02:56:26 -04:00
Richard Berger 9ffd262039 Add CMake target for html documentation 2018-07-27 02:46:36 -04:00
Richard Berger 819e47b69e Add output dir and verbose option to txt2rst 2018-07-27 02:30:28 -04:00
Richard Berger c8b9a727e4 Add potential files to CMake install target 2018-07-27 00:35:08 -04:00
sergeylishchuk ed96958915 Merge branch 'master' of https://github.com/sergeylishchuk/lammps 2018-07-26 11:56:41 +01:00
sergeylishchuk a2303e5a15 more changes to ATM source and doc file 2018-07-26 11:54:04 +01:00
sergeylishchuk 7cae80b6d8 Merge https://github.com/lammps/lammps 
more changes to ATM source and doc file
 2018-07-26 11:42:53 +01:00
Steve Plimpton ae0979e1ad
Merge pull request #1017 from lammps/doc-reorg-errors-python 
changes to Errors and Python doc pages
 2018-07-25 16:32:46 -06:00
Richard Berger 532d09bd56 Correct lammps.book 2018-07-25 16:56:49 -04:00
Richard Berger 353ecd2c7a Correct header levels 2018-07-25 16:56:28 -04:00
Richard Berger e6e026433c Fix clean-all in docs Makefile 2018-07-25 16:49:51 -04:00
Steven J. Plimpton 1d9ad55796 changes to Errors and Python doc pages 2018-07-25 14:10:00 -06:00
Steve Plimpton dff8977156
Merge pull request #1016 from lammps/doc-reorg-examples-modify 
doc changes for Examples and Modify sections
 2018-07-25 11:44:54 -06:00
Richard Berger 592804d56f Fix header level of Tools.txt 2018-07-25 11:53:31 -04:00
Richard Berger ee394b0ed1 Fixup header levels 2018-07-25 11:53:17 -04:00
Richard Berger 030f1c0127 Update lammps.book 2018-07-25 11:48:57 -04:00
Steven J. Plimpton 22c9258b8e doc changes for Examples and Modify sections 2018-07-25 09:27:13 -06:00
Steve Plimpton 0fc789bae5
Merge pull request #1015 from akohlmey/allow-commands-after-exception 
Re-allow commands after an exception was caught inside a run.
 2018-07-25 08:43:02 -06:00
Steve Plimpton 8d49d1a8c5
Merge pull request #1010 from lammps/latte-checksum 
new checksum for LATTE download
 2018-07-25 08:42:35 -06:00
Steve Plimpton c31d7c6f45
Merge pull request #1009 from ndtrung81/gpu-maint 
Fixed bugs to the tersoff gpu styles for OpenCL builds and some maintenance
 2018-07-25 08:42:04 -06:00
Steve Plimpton 45532b7106
Merge pull request #996 from marshallmcdonnell/fix_tail_in_gcmc 
Fixes #995: Added tail correction to fix gcmc
 2018-07-25 08:41:37 -06:00
Steve Plimpton bf83e55cfa
Merge pull request #1014 from lammps/doc-reorg2 
Doc Reorganization - Tools Section
 2018-07-25 08:37:38 -06:00
Steven J. Plimpton 80d85841af one more tweak on a link 2018-07-25 08:15:25 -06:00
Richard Berger 7ac3f08eec Fix typo 2018-07-25 09:39:18 -04:00
Richard Berger 678df2498a Updated lammps.book 2018-07-25 09:32:02 -04:00
Axel Kohlmeyer c3661272f1 re-allow commands after an exception was caught inside a run. 
after an exception "all bets are off",
i.e. the user should be allowed to do anything to recover.
through setting Update::whichflag to 0, the guard against running commands during a run is removed.
 2018-07-24 19:55:39 -04:00
Steven J. Plimpton b2c75cc0b9 enable LAMMPS/VASP coupling to work w/out using VASP 2018-07-24 17:29:52 -06:00
Steven J. Plimpton a4dbac63d3 more updates to the new MESSAGE package 2018-07-24 17:22:15 -06:00
Steven J. Plimpton 8385f5666b link changes for new Tools.html 2018-07-24 14:43:48 -06:00
Steven J. Plimpton d83d05088f remove replaced file 2018-07-24 14:33:27 -06:00
Steven J. Plimpton da1be29278 2nd try at incremental doc page reorg, Section_tools 2018-07-24 14:31:55 -06:00