a8f0200fe9
Install.py works on dummy tar-ball
2018-07-31 13:33:10 -06:00
ac0ab4ba34
changed CMake file to require pkg_config for ScaFaCoS and removed Fortran/C dependencies
2018-07-31 13:31:50 -06:00
ae04fd0bea
fixed error: if no particles are on a process, the arrays for efield and epot were not allocated, leading to segfaults; shifted the parameter output to after the tuning step, so if the values are changed, the changed values are displayed
2018-07-31 09:48:59 -06:00
37a0a7b49b
fixed compilation error
2018-07-24 15:55:48 -06:00
8846f97868
explained differences between absolute and relative tolerance more
2018-07-24 15:46:28 -06:00
655bd10db6
doc changes to 2 files
2018-07-24 15:20:37 -06:00
81abd8bc0a
extended scafacos documentation
2018-07-24 11:59:44 -06:00
ae2d43031b
added pressure output, to compare results with global virial (with internal PPPM)
2018-07-23 16:25:02 -06:00
1b7af5d93b
added the computation of the global virial by ScaFaCoS
2018-07-23 16:24:16 -06:00
a90e019ec7
updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples
2018-07-23 16:13:15 -06:00
ef3fd1374a
added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
2018-07-23 16:11:18 -06:00
0e0afdeb51
fixed typo and removed comment
2018-07-20 10:41:19 -06:00
5c934cdb6f
fixed examples to work with charged molecular restriction and new kspace call format
2018-07-20 10:40:29 -06:00
407708dcd2
reverted change to kspace call and using domain->boxlo for origin for now
2018-07-20 10:38:18 -06:00
fba165d6b2
changed the files according to remarks by Steve (compare to previous commit)
2018-07-19 11:46:56 -06:00
a62b65096b
more error checks for Scafacos usage
2018-07-18 15:48:17 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
1a959a5683
must add USER-SCAFACOS to PACKLIB variable in Makefile
...
We need "make no-lib" to be correct for automated testing to work, since only known packages with libraries can be successfully compiled through jenkins and other tools. Those scripts usually do "make yes-all no-lib" and then "make yes-XXX" for selected packages where it is known how to build the required libs.
2018-07-18 13:26:45 -04:00
eebd075a15
added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
2018-07-18 11:05:54 -06:00
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
