6bd5a3d69b
Merge pull request #935 from julient31/spin_origin
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Spin origin
2018-06-27 16:58:27 -06:00
086e83456b
Merge pull request #970 from jrgissing/bond/react-optional-EdgeIDs
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Bond/react: edge IDs optional
2018-06-27 16:52:41 -06:00
1db4705a3d
Merge pull request #966 from wmbrownIntel/user-intel-2018Jun
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Intel Package: Bug fix when using LRT with minimize and for virial calculation with GNU...
2018-06-27 16:52:16 -06:00
8e77be0848
Merge pull request #967 from lammps/latte-tweak2
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small changes to last LATTE PR, including xControl to upper case
2018-06-27 16:44:25 -06:00
75aacfd17f
add explanation comment to ABIVERSION define
2018-06-27 16:58:58 -04:00
38cdc1828d
insert spin package into make and cmake build system
2018-06-27 15:29:24 -04:00
58559d9e62
update src/.gitignor for SPIN package sources
2018-06-27 14:08:54 -04:00
3eed23d3f7
whitespace cleanup
2018-06-27 14:07:09 -04:00
3549345830
whitespace cleanup
2018-06-27 12:30:19 -04:00
244963aa19
fix incorrect scaling of emag bug
2018-06-27 12:29:34 -04:00
5c4bf8ac47
bond/react: optional EdgeIDs take2
2018-06-26 20:40:02 -06:00
8e14143908
Merge pull request #925 from PabloPiaggi/pair_entropy
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Pair entropy fingerprint
2018-06-26 13:16:09 -06:00
ebe622ff7d
make edge atoms optional
2018-06-26 09:35:38 -06:00
f36e1a2cdc
Changed default deltabin from 2 to 3
2018-06-26 13:06:04 +02:00
19f81e0802
Add library functions for accessing LAMMPS configuration
2018-06-25 23:56:18 -04:00
49a91db0b2
small changes to last LATTE PR, including xControl to upper case
2018-06-25 17:43:31 -06:00
bad750eb2b
move LATTE ABI version constant into a define at the top of fix latte, as suggested by @sjplimp
2018-06-25 19:34:10 -04:00
5e48565761
Merge pull request #961 from cnegre/newsystem
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Added newsystem flag to be passed to latte
2018-06-25 17:20:57 -06:00
06b3209ad8
Commit JT 062518
2018-06-25 09:56:39 -06:00
8ffa96c9e9
Added fix latte
2018-06-25 08:43:00 -06:00
86519ce213
Rename compute to entropy/atom
2018-06-24 00:25:07 +02:00
d237625d2a
patch 22Jun18
2018-06-22 14:08:09 -06:00
510834cb7b
Merge pull request #960 from lammps/latte-tweak
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made latte.in compatible with v1.1.1 and updated log files
2018-06-22 10:18:19 -06:00
f5f73b0172
Merge pull request #958 from ndtrung81/gpu-updates
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Bug fixes and updates to the GPU package
2018-06-22 08:52:20 -06:00
35f5a685f6
small change to preempt a possible merge conflict
2018-06-22 08:19:49 -04:00
04d040b863
update make purge list and fix checking for styles and installed package files in cmake
2018-06-22 07:57:03 -04:00
92f0f19df6
make info config output of compile time defines consistent with lmp_<machine> -h
2018-06-22 07:26:33 -04:00
dcdc7877a4
make compile time output more consistent and complete
2018-06-22 07:05:09 -04:00
2f11f2d7b2
query compile time settings in Info class
2018-06-22 06:59:09 -04:00
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
e8e1349da4
make the list of installed packages a static const class member of the LAMMPS class
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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
cbfb751e92
made latte.in compatible with v1.1.1 and updated log files
2018-06-21 11:10:29 -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
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- 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
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
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
