3ab4be859c
Merge branch 'master' into fix_gjf_bugs
2019-10-15 17:16:33 +02:00
e7d1d547a1
Merge pull request #1719 from akohlmey/pppm-tip4p-triclinic
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Correct pppm/tip4p styles for triclinic boxes
2019-10-15 10:10:39 +02:00
37456733bf
prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
2019-10-15 09:28:34 +02:00
d53b882a5a
Fixed vfull tally bug in KOKKOS
2019-10-14 19:28:20 -07:00
623e8078e3
Fixed vfull tally bug
2019-10-14 19:11:50 -07:00
a517cffd8f
Corrected differing syntax in fix_langevin.cpp
2019-10-14 14:41:03 -07:00
9c5c33e869
Updated gjf examples
2019-10-14 14:39:45 -07:00
28c9255f99
don't include USER-PLUMED in "most" preset
2019-10-14 08:02:59 -04:00
25b114eeb4
avoid compilation failure without installed packages
2019-10-14 07:56:37 -04:00
be01cfffa3
fix typo and port find_M() code to USER-OMP version
2019-10-14 07:53:24 -04:00
94b80f9ac6
correct pppm/tip4p to give correct forces with tip4p with triclinic cells
2019-10-13 17:47:09 -04:00
8f431b0fb8
Merge pull request #1716 from akohlmey/topology-interaction-check
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Add topology interaction check to Force::init()
2019-10-11 20:47:14 +02:00
cd0e408d90
Merge pull request #1714 from athomps/clebsch-gordan-check
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Added invisible helper function to check values of Clebsch-Gordan coeffs
2019-10-11 20:45:50 +02:00
346b3c53ee
Added comm->me check
2019-10-11 11:07:02 -06:00
29574eaa45
added "likewise" as suggested by @sjplimp
2019-10-11 17:19:47 +02:00
da56c7fc66
document freshly added warnings in header and manual
2019-10-11 16:47:35 +02:00
7bf2b99785
print warnings if force styles and topology data are inconsistent
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print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
2019-10-11 16:18:02 +02:00
2b8f300ce8
Merge pull request #1713 from jrgissing/bond/react-angle-constraints
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Bond/react: angle constraints bugfix
2019-10-11 14:48:56 +02:00
a1c49159a4
Added invisible helper function to check values of Clebsch-Gordan coefficients
2019-10-10 18:32:16 -06:00
4804acbb9b
angle constraint bugfix
2019-10-09 21:17:39 -06:00
01f8071865
Merge pull request #56 from lammps/master
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rebase
2019-10-09 21:08:55 -06:00
6e244bc8dc
Merge pull request #1631 from jibril-b-coulibaly/patch-2
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Bug fixes for pair style granular
2019-10-09 14:14:48 +02:00
0cf60d0c62
Merge pull request #1709 from lammps/units-example
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New example/UNITS dir
2019-10-09 13:28:30 +02:00
f2840176b3
clarified the README
2019-10-08 18:14:32 -06:00
945f903683
added an examples/UNITS dir
2019-10-08 18:02:21 -06:00
e77e286d95
Merge pull request #1707 from charlessievers/lammps_gjf
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Lammps gjf small updates
2019-10-08 23:06:36 +02:00
0e10fbb133
Merge pull request #1690 from charlessievers/third_order
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Added third order, added documentation, took out extraneous lines, ad…
2019-10-08 21:57:15 +02:00
9b15f4e2dc
Added the change to langevin gjf documentation
2019-10-08 12:47:30 -07:00
4f57332a89
Merge pull request #1706 from TOFarmer/create_bonds_improper
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Add single/improper to create_bonds
2019-10-08 21:40:31 +02:00
23b21a82b5
Merge pull request #1699 from akohlmey/collected-small-changes
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Collected small changes for next patch release
2019-10-08 21:39:55 +02:00
b13be8f953
Merge branch 'master' into lammps_gjf
2019-10-08 12:21:29 -07:00
bd269ac59c
Merge branch 'master' of https://github.com/lammps/lammps
2019-10-08 12:16:59 -07:00
fe9f7f4d8d
Merge pull request #1693 from stanmoore1/kk_snap_opt
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Port more SNAP optimizations to the KOKKOS Package
2019-10-08 14:55:02 +02:00
ac8f2e431e
fix a few cut-n-paste issues
2019-10-08 14:49:20 +02:00
cf11e4be3c
Added documentation for single/improper
2019-10-08 11:51:19 +01:00
b8b07061d4
Added function for creating an improper using single/improper
2019-10-08 10:46:27 +01:00
1f372e27e9
initialize/reset more unallocated pointer variables to NULL
2019-10-08 02:41:35 -04:00
ac82f78667
do not reset box (i.e. apply shrink-wrapping) for systems without atoms
2019-10-08 02:40:08 -04:00
63c1ffd605
Clean up langevin gjf documentation, fixed potential langevin gjf bugs
2019-10-07 19:41:17 -07:00
7794304f88
Merge branch 'master' of https://github.com/lammps/lammps
2019-10-07 18:22:27 -07:00
85d62e4f57
Merge branch 'master' of https://github.com/charlessievers/lammps
2019-10-07 17:50:55 -07:00
80610d82df
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2019-10-07 18:57:44 +02:00
178ca78dd9
add TODO comment for experimental and thus currently undocumented CMake option
2019-10-07 18:57:28 +02:00
8c063343a1
Merge branch 'master' into collected-small-changes
2019-10-07 18:54:33 +02:00
edda8a4d07
Merge pull request #1688 from junghans/external_kokkos
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cmake: allow to build against an external libkokkos
2019-10-07 18:25:17 +02:00
22df08f01b
Merge branch 'master' of github.com:lammps/lammps into kk_snap_opt
2019-10-07 08:58:09 -06:00
9fc32f5f3f
small update to naming conventions
2019-10-05 12:38:28 -04:00
65edb2a601
Merge pull request #1598 from alxvov/OSO
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Adding the conjugate gradient algorithm and L-BFGS to the SPIN package
2019-10-05 14:11:17 +02:00
043606d351
Merge pull request #1701 from athomps/neigh_check_distance_box
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Fixed error in neighbor distance check for box dimensions
2019-10-05 14:10:03 +02:00
ed467d8867
Merge branch 'master' of github.com:alxvov/lammps into OSO
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- solved conflict in doc/src/fix_nve_spin.txt
2019-10-04 08:56:49 -06:00
