f9ba4b497f
Use ccache on Ubuntu by default
2020-05-01 08:01:17 -04:00
d9e0bc5d94
Add missing packages for legacy build
2020-05-01 05:55:03 -04:00
71159c4af4
Made orientorder check safer
2020-04-30 21:39:37 -06:00
ffc96d6af6
Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom
2020-04-30 21:33:16 -06:00
907ffae7b4
add return 0 to atom_vec
2020-04-30 21:32:59 -06:00
e52fee0c56
fix omp uses desph
2020-04-30 21:27:24 -06:00
9dacbe5f46
two other dirs depend on changed esph and desph
2020-04-30 21:22:19 -06:00
89f119e8aa
avoid segfaults when selecting a subset on MPI ranks that will not have any matching lattice positions to start with
2020-04-30 22:12:07 -04:00
d382db1c76
Merge pull request #2015 from jvita/fix-spline-meam-binning
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Fix spline meam binning
2020-04-30 20:55:49 -04:00
25b6d98658
correct references and table format
2020-04-30 20:19:23 -04:00
8689b7a404
Merge branch 'master' into atomvec-custom
2020-04-30 20:09:23 -04:00
5e619b65f6
USER-SPH doc tweak
2020-04-30 17:08:05 -06:00
ec9b7c787d
more doc changes for USER-SPH
2020-04-30 16:52:32 -06:00
4eb4839f6d
renaming of variables and command names in USER-SPH
2020-04-30 16:40:09 -06:00
814f45d756
Add missing symlink
2020-04-30 18:25:25 -04:00
5ec357adfc
spelling errors
2020-04-30 15:06:59 -06:00
6913e3a6a4
Merge pull request #1760 from lammps/fix-dummy
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added internal fix dummy command to enable more control of fix ordering
2020-04-30 14:46:22 -04:00
14322a9907
Allow compute_coord_atom to use Kokkos orientorder
2020-04-30 12:37:05 -06:00
dda5cb0967
typo in atom_vec.h
2020-04-30 12:02:49 -06:00
ac45befbb6
Pre-compute 1/h and store
2020-04-30 12:57:59 -05:00
ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
23c5384b47
Merge branch 'master' of https://github.com/lammps/lammps into kk_compute_coord_atom
2020-04-30 11:34:19 -06:00
6b8f26e8ad
Merge pull request #2046 from stanmoore1/kk_cutneighsq
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Fix rare issue in Kokkos neighlist
2020-04-30 13:00:51 -04:00
ae3c804cd2
Minor fix in doc
2020-04-30 19:00:37 +02:00
3ecaf0f336
Merge pull request #2047 from lammps/replica-doc-page
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Clarifying AMD quote from review paper for 3 AMD methods in LAMMPS
2020-04-30 12:50:01 -04:00
0b02108ba1
add add check to refuse running with 2d systems and document it.
2020-04-30 12:46:16 -04:00
859f644481
make spellchecker and sphinx happy
2020-04-30 12:45:36 -04:00
5062d57ccb
Merge branch 'master' into viscosity
2020-04-30 12:32:06 -04:00
c39b71cd1b
Merge pull request #2048 from junghans/cmake_disable_static_lib_install
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cmake: disable installing of static libs
2020-04-30 12:28:41 -04:00
26321d49c4
Update How-to viscosity and put the example together with other viscosity examples.
2020-04-30 17:05:01 +02:00
eba1a15616
Port changes to Kokkos package
2020-04-30 08:44:55 -06:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
002c49737f
update definition for ubuntu20.04
2020-04-29 22:58:08 -04:00
696308a760
set cmake policy to honor HDF5_ROOT and NETCDF_ROOT. search for parallel NetCDF only with parallel builds
2020-04-29 22:39:33 -04:00
e97bf005cb
include hdf5 and netcdf in more images
2020-04-29 22:36:33 -04:00
1adda03202
cmake: only install shared lib and friends
2020-04-29 18:06:33 -06:00
aad8659788
Reduce CUDA footprint in containers
2020-04-29 20:02:25 -04:00
600d357155
cmake: disable installing of static libs
2020-04-29 16:26:56 -06:00
18c63ade92
clarified AMD quote from review paper
2020-04-29 16:14:52 -06:00
633651fa56
Add valgrind, gdb to containers and clean caches
2020-04-29 17:32:19 -04:00
63a2f17410
Merge branch 'master' of https://github.com/lammps/lammps into kk_compute_coord_atom
2020-04-29 15:16:52 -06:00
8235c48f49
Avoid errors due to host Lmod in containers
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These changes ensure that environment variables that are automatically passed
to the container don't interfere with Lmod inside of the container. The previous
implementation would not take care of sticky packages from the outside and Lmod
would try to reload them.
Note that Lmod defines the 'module' bash function, which doesn't propagate to
the final shell when using 'singularity shell'. If the 'module' command is needed
a login shell needs to be launched:
$ singularity exec <CONTAINER> bash -l
2020-04-29 17:01:55 -04:00
82b1fc717f
Add missing python36 and hdf5-devel to CentOS containers
2020-04-29 16:46:22 -04:00
0588232a34
Fix rare issue in Kokkos neighlist
2020-04-29 14:29:18 -06:00
5c2f0ecc65
Merge pull request #2045 from stanmoore1/kk_team_coul
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Fix issue in Kokkos "team" energy
2020-04-29 15:32:45 -04:00
feed7302d5
Merge pull request #2044 from stanmoore1/kk_reax_full
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Remove full neigh list option in Kokkos ReaxFF
2020-04-29 14:54:54 -04:00
e10d62c89f
Fix energy tally issue
2020-04-29 10:06:09 -06:00
04388c26f8
Fix Kokkos view runtime issue
2020-04-29 10:05:47 -06:00
7508660d8a
Merge pull request #2036 from stanmoore1/kk_dihedral_charmm
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Fix issues in dihedral_charmm_kokkos
2020-04-29 10:24:32 -04:00
fe9e6736e1
Merge branch 'master' into kk_dihedral_charmm
2020-04-29 08:00:55 -06:00
