e25b6c81ee
use a more conventional way to generate and include the lmpinstalledpkgs.h file
2018-06-22 06:58:31 -04:00
80cca7c4c1
make has_XXX_support functions static, so they can be called without having to create an instance of Info, which requires a fully instantiation of the LAMMPS and Pointers classes
2018-06-22 06:57:05 -04:00
2fe0eabc09
Intel Package: Bug fix when using LRT with minimize. Bug fix for virial calculation when using GNU compilers. Most of framework for adding hybrid support is now in place.
2018-06-22 01:52:55 -07:00
7da8e69b45
add code to create lmpinstalledpkgs.h file with cmake
2018-06-21 19:08:09 -04:00
e8e1349da4
make the list of installed packages a static const class member of the LAMMPS class
...
through this change, the list of packages becomes accessible for the
library interface and the python wrapper, e.g. to check whether a
prerequisite packages is installed (simpler/faster for quick highlevel
check than having to try instantiating a specific style).
2018-06-21 19:07:16 -04:00
dc132c8bf1
Added newsystem flag to be passed to latte
2018-06-21 15:40:20 -06:00
f0a2c57401
Merge pull request #959 from rbberger/cmake_documentation
...
Expand cmake documentation
2018-06-21 13:57:48 -06:00
4ca3d30db7
Add BUILD_MPI and BUILD_OMP in cmake docs
2018-06-21 14:45:00 -04:00
cbfb751e92
made latte.in compatible with v1.1.1 and updated log files
2018-06-21 11:10:29 -06:00
65c895721f
Update README.md to reflect change ENABLE_* to PKG_*
2018-06-21 12:32:46 -04:00
bfacfc46be
Add TOC to README.md
2018-06-21 12:32:46 -04:00
919d95d375
Fill in package descriptions
2018-06-21 12:32:46 -04:00
258185690d
Fixup GitHub markup version
2018-06-21 12:32:46 -04:00
cea0227f14
Expand CMake build documentation
2018-06-21 12:32:32 -04:00
3e58ebea4f
Merge pull request #957 from akohlmey/collected_small_fixes
...
Collected small changes and bugfixes for next patch release
2018-06-21 08:49:18 -06:00
7a22612bea
Merge pull request #956 from cnegre/latte_examples
...
Added boxrel example and simplified latte.in
2018-06-21 08:48:56 -06:00
9805b5d34a
Merge pull request #955 from junghans/fortran_linking
...
cmake: implicit fortran libs need to linked last
2018-06-21 08:48:26 -06:00
9f3cb83fb3
use a list instead of a string to store the names of installed packages
2018-06-20 17:57:17 -04:00
9f3fae1c47
record 3d-FFT array packaging algorithm
2018-06-20 17:23:37 -04:00
0e603493af
fix bug that made compilation fail with no packages installed
2018-06-20 17:23:37 -04:00
7f0c88c74b
refactor the gathering of compile time settings after discussion with @sjplimp
...
- remove feature to record the compilation time and date
- remove 'echo -n' based "progress bar"
- update output format for "lmp_machine -h" to be consistent with help output
- move generation of lmpinstalledpkgs.h to be a separate target depending on
all sources and headers in src folder. this way it is only regenerated
when files are modified or packages installed
2018-06-20 17:23:37 -04:00
1f770a6a8f
print information about serial/parallel and MPI version for known libraries
2018-06-20 17:23:37 -04:00
596acaf4d2
give visual feedback on when the compile starts since gathering the package information can take time
2018-06-20 17:23:37 -04:00
472a1a501d
add lmpinstalledpks.h to the list of purgable files
2018-06-20 17:23:37 -04:00
eb485afc45
fix logic bug that would not create lmpinstalledpkgs.h when there was none
2018-06-20 17:23:37 -04:00
4265e68ff8
record installed packages
2018-06-20 17:23:37 -04:00
90f0586c9e
include compilation date as an example for embedding info, that is not a define
2018-06-20 17:23:37 -04:00
c371ce1005
include date when LAMMPS was compiled
2018-06-20 17:23:37 -04:00
e3a528a493
report compile time options (-DLAMMPS_XXX) in help output and info config
2018-06-20 17:23:37 -04:00
28504e91c0
Added missing source files for born/coul/wolf/cs in the gpu library
2018-06-20 15:08:24 -05:00
47482afbc1
add more thorough checks on parsing reaxff force field and signal when the lgvdw setting is correct.
2018-06-20 15:47:32 -04:00
7d3a549de9
remove entries that are not compatible with lgvdw yes and not included in the publication
...
closes #876
2018-06-20 14:16:34 -04:00
a9b794b2ab
Updates to the core-shell gpu pair styles
2018-06-20 10:43:13 -05:00
3ae8fdccd8
Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles
2018-06-19 16:22:00 -05:00
70a7b37614
Updated pair coul/long/cs and born/coul/long/cs; updated gpu neighbor builds to support core-shell styles where r2 can be tiny.
2018-06-19 15:50:02 -05:00
036647c102
correct sign of virial tally in fix smd. issue reported by Dinesh SD on lammps-users
2018-06-19 16:19:37 -04:00
37b901eadb
Added boxrel example and simplified latte.in
2018-06-19 11:12:28 -06:00
4a88f53d22
adjust input files for changed paths
2018-06-18 19:17:25 -04:00
d4861e71d2
integrate SPIN package into documentation, fix links and make it consistent
2018-06-18 18:36:30 -04:00
5a3ef99272
cmake: implicit fortran libs need to linked last
2018-06-18 16:11:31 -06:00
605b4dca22
fix overlooked merge conflict
2018-06-18 18:09:59 -04:00
dade67664d
restore bugfix for refrences
2018-06-18 18:07:26 -04:00
93d6510d34
restore deleted file
2018-06-18 18:02:40 -04:00
4f8d1893e9
restore fix for formatting cleanup
2018-06-18 18:01:28 -04:00
7c7a80b31a
restore deleted file
2018-06-18 17:59:22 -04:00
da5931d65d
whitespace cleanup
2018-06-18 17:55:12 -04:00
83ae0ad26f
remove unused code
2018-06-18 17:47:59 -04:00
b189a328ed
source code formatting cleanups
2018-06-18 17:00:23 -04:00
469b67a39b
remove bogus file
2018-06-18 17:00:01 -04:00
1d0773d10d
remove redundant statement
2018-06-18 16:50:24 -04:00
