e7f4e059cf
convert to KSspace style rather than fix
2018-07-13 16:46:06 -06:00
6cfdcd1000
removed custom error message, information is added to error->one() call
2018-07-13 08:49:47 -06:00
cdf091f228
fixed an error in the scafacos example (added missing keyword tolerance)
2018-07-13 08:37:29 -06:00
8cca44ae45
removed wrong error messages
2018-07-11 14:02:51 -06:00
88d3233b66
replaced printf with fprintf as requested
2018-07-11 14:02:30 -06:00
ee98d026dc
preliminary documentation added (to be improved)
2018-07-09 14:28:25 -06:00
dd38318f5f
adjustments to indention and line lengths (<=80 now)
2018-07-09 14:12:06 -06:00
4c4d8372e4
removed C++ std::cout I/O and replaced it with printf
2018-07-09 14:01:06 -06:00
dbfea0e617
update folder structure to comply to LAMMPS contribution rules
2018-07-09 13:53:31 -06:00
f698e37bf2
merged latest version of CMakeLists.txt with custom one (adding USER-SCAFACOS)
2018-07-09 13:41:35 -06:00
4743bb3c30
rename of the ScaFaCoS package
2018-07-09 13:35:46 -06:00
400ae72267
added tolerance to the example
2018-07-09 13:18:28 -06:00
b259de95d2
fix for ScaFaCoS library
2018-07-09 13:00:52 -06:00
a52ddf8759
patch 29Jun18
2018-06-30 08:03:24 -06:00
0f71ed1fec
Merge pull request #983 from akohlmey/python-module-typo
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fix typo in python module
2018-06-29 17:23:45 -06:00
43ffee980d
fix typo in python module
2018-06-29 19:07:14 -04:00
560b34aad0
Merge pull request #982 from lammps/doc-tweak-again
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couple more doc tweaks - sigh
2018-06-29 16:35:46 -06:00
ea35235ca0
couple more doc tweaks - sigh
2018-06-29 16:12:25 -06:00
474b59a1f3
Merge pull request #981 from lammps/latte-tweak
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fix glitch in ABIVERSION in fix latte
2018-06-29 16:03:45 -06:00
c63d77d0b8
Merge pull request #980 from lammps/spin-doc
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added SPIN package to Section_packages doc
2018-06-29 15:26:36 -06:00
bf9646cbbe
fix glitch in ABIVERSION in fix latte
2018-06-29 15:08:19 -06:00
d2dd76e655
added SPIN package to Section_packages doc
2018-06-29 14:56:27 -06:00
d649a6fe38
Merge pull request #979 from rbberger/small-python-fix
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Fixes issue #975
2018-06-29 14:55:25 -06:00
a8b7153f4e
Fixes issue #975
2018-06-29 16:03:38 -04:00
c3fe26a614
Merge pull request #977 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2018-06-29 13:57:14 -06:00
bbe77e4c31
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2018-06-29 15:33:23 -04:00
b819018084
Revert change to CMakeLists.txt which only works with 3.9+
2018-06-29 15:31:15 -04:00
6900f9edf9
Merge branch 'master' into collected-small-changes
2018-06-29 14:59:02 -04:00
11a8d4e1c3
Merge pull request #978 from lammps/new-makefiles
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new ARM makefiles, also some doc tweaks
2018-06-29 12:53:58 -06:00
d9396df5b9
Merge pull request #976 from akohlmey/collected-cmake-changes
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Collected cmake changes
2018-06-29 12:53:18 -06:00
0e047f2786
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2018-06-29 12:05:28 -04:00
ec99b0957c
new ARM makefiles, also some doc tweaks
2018-06-29 08:06:51 -06:00
75a3968039
multiple small tweaks to compute entropy/atom
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- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
2018-06-29 06:48:11 -04:00
a3a2981cd2
remove unused class member
2018-06-29 01:22:35 -04:00
4f9c0456e6
eliminate variable length arrays from compute entropy/atom
2018-06-29 01:22:26 -04:00
ad4720ef00
make various compiler instrumentation flags "advanced" options
2018-06-29 01:00:20 -04:00
946bca82c5
add options to support GNU gcc sanitizers
2018-06-29 00:56:35 -04:00
85d7f7ddc9
Merge branch 'cmake_presets' of https://github.com/rbberger/lammps into collected-cmake-changes
2018-06-29 00:23:52 -04:00
ee0e9f94f1
Merge branch 'cmake_misc' of https://github.com/junghans/lammps into collected-cmake-changes
2018-06-29 00:16:19 -04:00
9f1aabea50
Merge branch 'cmake-fix-check-for-installed' of https://github.com/akohlmey/lammps into collected-cmake-changes
2018-06-29 00:13:23 -04:00
b3bc5fd823
Merge branch 'record-compile-flags' of https://github.com/akohlmey/lammps into collected-cmake-changes
2018-06-29 00:09:51 -04:00
e0dc53ab3f
Simplify CreateStyleHeader CMake utility
2018-06-28 14:22:37 -04:00
206d349d5b
Simplify DetectBuildSystemConflict CMake utility
2018-06-28 14:16:56 -04:00
4d629872d8
CMake preset docs wording
2018-06-28 14:05:25 -04:00
7a783870e2
Merge remote-tracking branch 'origin/master' into cmake_misc
2018-06-28 11:19:54 -06:00
0df8587c18
cmake: make GPU_ARCH free form
2018-06-28 11:13:51 -06:00
ad3d049edd
Merge pull request #974 from akohlmey/moltemplate-2.8.6
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Update moltemplate tool to version 2.8.6
2018-06-28 07:34:52 -06:00
7abc960d39
import moltemplate 2.8.6 from andrew jewett
2018-06-28 08:18:35 -04:00
23fb0370a9
Update CMake documentation
2018-06-28 00:39:24 -04:00
a043ddcb82
Merge branch 'master' into cmake_misc
2018-06-27 21:12:25 -04:00
