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20153 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6c4a5a95e8
Merge pull request #1862 from akohlmey/restart-consistency 
Add support to detect incomplete restart files and insufficient diskspace conditions
 2020-03-19 08:51:57 -04:00
Axel Kohlmeyer 42cff9270c
Merge branch 'master' into restart-consistency 2020-03-19 05:32:45 -04:00
Axel Kohlmeyer 245e200c48
Merge pull request #1945 from akohlmey/collected-small-changes 
Collected small changes
 2020-03-19 05:31:22 -04:00
Axel Kohlmeyer b40bc3993d
Merge branch 'master' into restart-consistency 2020-03-19 00:54:04 -04:00
Axel Kohlmeyer 53bc791b52
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2020-03-19 00:51:30 -04:00
Axel Kohlmeyer 1fd956a696
fix bug when allocating and freeing newly added data structures 2020-03-19 00:51:14 -04:00
Axel Kohlmeyer 9825cd2569
silence compiler warnings 2020-03-19 00:50:30 -04:00
Axel Kohlmeyer f589cdb8c6
Merge branch 'master' into collected-small-changes 2020-03-19 00:29:08 -04:00
Axel Kohlmeyer 130113927b add new preset "intel" to enable Intel compilers. Tweak Clang settings 2020-03-19 00:22:41 -04:00
Axel Kohlmeyer 17dd794514
Merge pull request #1891 from charlessievers/fix_numerical_differentiation 
New fix to compute properties by numerical differences
 2020-03-18 23:31:18 -04:00
Axel Kohlmeyer 78a2f86235
whitespace fixes 2020-03-18 23:13:19 -04:00
Axel Kohlmeyer 060e4ff346
integrate fix numdiff into manual and remove bogus false positive from spellcheck 2020-03-18 23:09:43 -04:00
Axel Kohlmeyer 72b70a041d
small tweaks to align fix numdiff with the rest of the manual 2020-03-18 23:04:02 -04:00
Axel Kohlmeyer 71582c99ca
rearrange pointer variables to a more logical location, quell compiler warning and initialize all pointer 2020-03-18 22:51:16 -04:00
Axel Kohlmeyer 842fe150eb
update coul/slater docs to align with recent changes in upstream 2020-03-18 21:07:57 -04:00
Axel Kohlmeyer 7ee63a0025
small spelling update 2020-03-18 21:02:40 -04:00
Axel Kohlmeyer 2714fad178
Merge branch 'master' into collected-small-changes 
# Conflicts:
#	doc/src/Build_development.rst
 2020-03-18 20:59:16 -04:00
Axel Kohlmeyer 164bf1b60e
Merge pull request #1883 from evoyiatzis/master 
Coulomb pair style with smeared out charges (coul/slater)
 2020-03-18 20:52:47 -04:00
Axel Kohlmeyer 2b39c9968f
Merge pull request #1913 from jrgissing/molecule_template_moleculeIDs 
Molecule template: molecule-IDs and fragments
 2020-03-18 20:31:29 -04:00
Axel Kohlmeyer 3e36acc533
Merge branch 'master' into restart-consistency 
# Conflicts:
#	doc/src/fix_halt.rst
 2020-03-18 20:30:00 -04:00
Axel Kohlmeyer a569027a14
trip some excess padding to make the pages waste less space on small screens 2020-03-18 20:25:26 -04:00
Axel Kohlmeyer d1388b4ea8
Merge pull request #1941 from e-kwsm/typo 
Fix typos in comments and output.
 2020-03-18 20:24:06 -04:00
Axel Kohlmeyer 9fa4d27bdd
Merge commit 'refs/pull/1948/head' of github.com:lammps/lammps into collected-small-changes 2020-03-18 19:02:33 -04:00
Richard Berger 572eeae549 Move LAMMPS version string to side bar 2020-03-18 18:09:55 -04:00
Axel Kohlmeyer 7824b3f4ab
small html theme tweaks to unclutter top of page. move version string to navigation bar 2020-03-18 17:52:19 -04:00
Axel Kohlmeyer 2cefddb16c
avoid spelling errors 2020-03-18 17:16:47 -04:00
Axel Kohlmeyer b903cc6dc7
remove excessive details about how to compile with cmake. refer to cmake docs. 2020-03-18 17:12:36 -04:00
Axel Kohlmeyer c28b9f100c
remove unused and broken function 2020-03-18 15:38:29 -04:00
Eisuke Kawashima ca1e1e2dff
Convert British spelling to American 2020-03-18 23:09:23 +09:00
Jacob Gissinger d7cade9d46
Merge branch 'master' into molecule_template_moleculeIDs 2020-03-17 23:08:00 -06:00
Axel Kohlmeyer 5109b7f1b1
correct incorrect spelling correction 2020-03-17 20:45:52 -04:00
Axel Kohlmeyer 9ebd1e4572
convert british spelling to american 2020-03-17 20:41:49 -04:00
Axel Kohlmeyer 0e764a3a48
correct spelling correction 2020-03-17 20:37:33 -04:00
Axel Kohlmeyer 7f53cbc1a0
fix grammar issue 2020-03-17 20:33:37 -04:00
Axel Kohlmeyer e000c46c8c
correct spelling 2020-03-17 20:29:18 -04:00
Axel Kohlmeyer da0acd2790
update spelling false positives 2020-03-17 19:28:30 -04:00
Axel Kohlmeyer 4a5125f450
make behavior of CMAKE_TUNE_FLAGS more consistent and allow to turn it off 2020-03-17 19:16:02 -04:00
Axel Kohlmeyer c1268bd1ec
remove dead code 2020-03-17 18:55:05 -04:00
Axel Kohlmeyer 1d8e9ca014
include gcc sanitizer libraries 2020-03-17 18:53:28 -04:00
Axel Kohlmeyer 66f730b895
setting const on return value has no effect 2020-03-17 18:53:10 -04:00
Axel Kohlmeyer dae2bce6b0
we can use error->all() and also check the coordinate conversion for valid data 2020-03-17 16:53:22 -04:00
Axel Kohlmeyer a7d2847140
parse image flags only for valid numbers and requize imz == 0 for 2d-systems 2020-03-17 16:43:34 -04:00
Axel Kohlmeyer 6f6855e831
do not advertise multiple targets in cmbuild wrapper 2020-03-17 15:57:33 -04:00
Axel Kohlmeyer f893f4f8c7
set host specific optimizations in CMAKE_TUNE_FLAGS, so they can be conveniently overridden 2020-03-17 14:48:20 -04:00
Axel Kohlmeyer 5779731da3
provide cmbuild wrapper script for cmake. document it and add some improvements to CMake build docs 2020-03-17 13:04:38 -04:00
Axel Kohlmeyer 2c282b693e
flag two more subroutines can trigger the variable tracking message and slow down compilation 2020-03-17 12:33:23 -04:00
Axel Kohlmeyer b692da3b01
include building tools in "most" preset 2020-03-17 00:57:30 -04:00
Axel Kohlmeyer 3d66167f64
Merge pull request #1940 from junghans/fix_external_project_ninja 
cmake: handle download with ninja thanks to requiring cmake version 3.10.
Also enable building Fortran targets with ninja-build version 1.10 and later/
 2020-03-17 00:36:56 -04:00
Christoph Junghans 0b293080c9
MSCG.cmake: fix build (hopefully) 2020-03-15 19:51:04 -06:00
Axel Kohlmeyer c0b39e654f
make MSCG library build compatible with using ninja 2020-03-15 19:07:26 -04:00