f88c5e147a
Merge pull request #1298 from jrgissing/bond/react-distance_constraints
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Bond/react: add reaction constraints support
2019-01-24 10:55:22 +01:00
48542f1832
permission update for some bundled PDF files
2019-01-24 04:51:55 -05:00
098f2906e0
Merge pull request #1299 from ohenrich/user-cgdna
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USER-CGDNA PDF docs update
2019-01-24 10:50:44 +01:00
f2544fa738
remove (evil) tabs
2019-01-24 04:44:54 -05:00
4ce68cf5fd
added diagnostic info for memory and balance info
2019-01-23 16:01:10 -07:00
9de0262155
added rendezvous via all2all
2019-01-23 14:49:52 -07:00
0bfb34389b
Consolidated doc of soft-core pair styles
2019-01-23 20:56:54 +01:00
bdbb36e570
Merge branch 'master' into core_soft
2019-01-23 12:04:22 +00:00
012d5a55bf
Consolidated doc for soft pair styles
2019-01-23 12:02:23 +00:00
5f3a7cbc33
MAINT: Replaced special character with a space.
2019-01-23 11:29:49 +01:00
fbee21f495
distance constraint: clarify use case in docs
2019-01-22 23:22:51 -07:00
7a10ac2019
bond/react:reaction_constraints
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introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
2019-01-22 23:14:58 -07:00
a5248090fa
Update fix_adapt.txt
2019-01-22 19:46:35 +01:00
ade023861d
Update compute_fep.txt
2019-01-22 19:42:52 +01:00
24bede9fff
Update fix_adapt_fep.txt
2019-01-22 19:37:58 +01:00
54a481ef1f
use correct pair style name in comment about error messages
2019-01-22 12:33:17 -05:00
dd3dbfaee2
restore aphabetical order of improper styles
2019-01-22 12:26:51 -05:00
9caf0ce3e1
add USER-YAFF package to build system
2019-01-22 12:17:04 -05:00
ca31147d00
Fix USER-YAFF documentation issues
2019-01-22 14:58:38 +01:00
7ec6e4b262
Merge branch 'master' into user-cgdna
2019-01-22 13:06:42 +00:00
874e4fdafc
Corrected required input angular velocity -> momentum
2019-01-22 13:05:15 +00:00
60b137f241
Add examples for the USER-YAFF package
2019-01-22 10:09:10 +01:00
794bf5084c
Implementation and documentation for USER-YAFF package
2019-01-22 10:09:10 +01:00
fb6942a325
Merge pull request #41 from lammps/master
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rebase
2019-01-21 20:22:23 -07:00
e789715d92
Update fix_adapt_fep.txt
2019-01-21 23:12:34 +01:00
0fde0f99bc
ENH: Support for outputting computes and fixes with arbitrary number of columns.
2019-01-21 23:04:22 +01:00
49da946398
fix bug reported in https://github.com/lammps/lammps/issues/1294
2019-01-21 05:52:28 -05:00
53673cd99c
fix typo
2019-01-20 16:01:34 -05:00
cab3380b55
Updating the list of potentials in fix_adapt_fep.txt
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There are several potentials that contain the method extract() but they are not included in the "fix adapt" and "fix adapt/fep"
A small update of the list is attempted here. The same potentials might be added to the documentation of fix_adapt if it is useful.
2019-01-20 13:35:40 +01:00
bd3b712902
Merge pull request #1263 from stanmoore1/kk_snap
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Optimize Kokkos SNAP energy calculation
2019-01-18 21:12:56 +01:00
e5b86910e9
Merge branch 'master' of https://github.com/lammps/lammps into kk_snap
2019-01-18 12:03:09 -07:00
b3747ce99b
Fix some issues in new version of pair_snap_kokkos_impl.h
2019-01-18 11:58:10 -07:00
037cdfe046
Merge pull request #1291 from stevenvdb/bugfix_improper_virial
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Fix bug in virial calculation for impropers fourier and umbrella
2019-01-18 13:51:04 +01:00
3609a33eb8
Merge pull request #1292 from jrgissing/bond/react-limit-total-number-of-reactions
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bond/react: strict reaction limit and serial compilation bugfix
2019-01-18 13:16:56 +01:00
94dc5e1133
bond/react: strict reaction limit
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also, fixes a bug in the 'serial' build introduced in #1099 , wherein no reactions could occur in some cases
2019-01-17 23:13:21 -07:00
23ce00f366
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2019-01-16 21:49:14 -06:00
683f8854c2
a few more Install.py script changes. untested.
2019-01-15 23:02:49 -05:00
26eb17aa50
Fixed tangential damping in pair granular; fixed order of template arguments, so that pair gran and gran/multi now produce identical results for same settings (as they should)
2019-01-15 16:42:06 -07:00
f8a8704ef4
use os.path.join(), os.symlink(), shutile.copyfile() and tarfile module
2019-01-15 18:07:50 -05:00
6e4e244e65
More doc page additions
2019-01-15 13:31:16 -07:00
ef803be08e
Moved all model option syntax for pair granular to pair coeff command;
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added global cutoff option for pair style granular command; initial
write-up of documentation.
2019-01-15 10:18:46 -07:00
6702f65fbb
Fix mistake in virial calculation for improper_fourier and improper_umbrella
2019-01-15 10:06:42 +01:00
1ae112e563
small tweaks and improved consistency for Install.py in lib/kim
2019-01-14 18:03:32 -05:00
cea0855fe4
small programming style cleanup
2019-01-14 17:47:58 -05:00
d01c28002f
update plumed support to use newer version of the library
2019-01-14 17:47:36 -05:00
54679b69f4
add argparse support to Install.py for kim library
2019-01-14 17:40:18 -05:00
dc5385b290
add argparse support to Install.py in message lib
2019-01-14 17:13:46 -05:00
659bec582e
update Install.py for LATTE to use the argparse module
2019-01-14 16:54:44 -05:00
2604b60eb8
properly apply version flag
2019-01-14 16:29:07 -05:00
718428df68
add md5 sum check for Voro++ download via Install.py
2019-01-14 15:03:29 -05:00
