da75fc3eaa
incorporate compute_pe_e3b into compute_pair
2019-05-08 09:05:09 -05:00
711cd4122f
corrections to documentation and implementation of pair styles lj/mdf, buck/mdf, and lennard/mdf
2019-05-07 19:52:00 -04:00
45e6ed018e
correct formula for lennard/mdf potential
2019-05-07 19:45:13 -04:00
12f8834b80
correction of the incomplete implementation warning in write_coeff
2019-05-07 19:26:57 -04:00
a87d8e124f
Merge pull request #1449 from akohlmey/fix-print-w-variable-step
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Support using a variable instead of a constant interval for fix print
2019-05-06 12:10:42 -04:00
cc30688137
Merge pull request #1364 from stanmoore1/kk_binsize
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Change defaults for KOKKOS package
2019-05-06 12:10:08 -04:00
b3f4e2055e
Merge pull request #1438 from giacomofiorin/colvars-update
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Update Colvars library to version 2019-04-26
2019-05-06 12:08:50 -04:00
f163d7dc9b
typo fix
2019-05-05 08:56:15 -05:00
4d4219ca3e
integrate drip pair style more closely into manual
2019-05-05 08:59:03 -04:00
d86a7b95de
fix spelling issues
2019-05-05 08:48:27 -04:00
24e41bc085
Update doc and examples due to the change of parameters
2019-05-04 22:24:05 -05:00
fd3eade6d2
update reference date and examples for changes in REBO
2019-05-04 20:42:36 -04:00
c2b2be5d6f
Merge branch 'master' into github-rebo-bugfix
2019-05-04 19:09:52 -04:00
a70f9c4f95
support using a variable instead of a constant interval for fix print
2019-05-04 13:47:57 -04:00
4f3c87f8c4
Merge pull request #1423 from akohlmey/next-patch-release
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Step version string for next patch release
2019-04-30 19:52:35 -04:00
7e00acce53
Update Colvars library to version 2019-04-26
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The following is list of relevant issues fixed and improvements:
Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246
Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216
Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213
Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210
Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203
Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202
New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198
Parser improvements:
https://github.com/Colvars/colvars/pull/196
2019-04-30 13:46:37 -04:00
8d9697dbf6
Merge pull request #1420 from dsbolin/gran_mods
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Updates and bugfixes to GRANULAR package
2019-04-29 14:16:25 -04:00
f052509015
Merge pull request #1421 from julient31/gneb_spin
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Adding a GNEB implementation in the SPIN package
2019-04-29 14:14:58 -04:00
af8a71b1ad
while space and source formatting cleanup
2019-04-29 09:17:29 -04:00
21d0a16b6f
minor tweak
2019-04-25 18:06:09 -04:00
80af0281d1
replace non-ASCII characters
2019-04-25 17:54:27 -04:00
8882436078
add e3b styles to legacy documentation build
2019-04-25 17:49:35 -04:00
8d9a44a837
set april 30th for next patch release
2019-04-25 16:55:46 -04:00
16fd5904ed
Commit2 JT 042519
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- slight correction in doc/src/command_list.txt
2019-04-25 09:31:57 -06:00
7c3f619e13
Commit JT 042519
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- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
2019-04-25 09:18:33 -06:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
c6d0f7ca87
Update equations
2019-04-19 14:27:03 -05:00
d3c5d7e423
Add documentation
2019-04-19 13:56:26 -05:00
dec1ad19b5
added e3b.jpg
2019-04-19 10:33:51 -05:00
0eebb31903
update contact info
2019-04-16 11:48:45 -05:00
69e7a2a237
add e3b water model
2019-04-16 11:32:47 -05:00
0b24a3d830
Added a 'mass_velocity' damping option to the new granular pair styles and granular wall interaction.
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This is to more closely match the old style pair gran/hooke/* damping behavior.
Updated doc page accordingly, as well as adding some examples on how to match old pair gran/* styles.
2019-04-15 16:14:02 -06:00
14d3d09de3
Fixed several errors in granular doc pages, particularly coefficients in examples
2019-04-13 23:36:40 -06:00
5e3929de56
Commit2 JT 041019
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- correct spelling in Howto_spin.txt
2019-04-10 13:35:58 -06:00
70c816aa02
Commit JT 041019
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- corrected setforce/spin
- added an example
- added the documentation (in setforce)
- updated the Howto_spin documentation
2019-04-10 13:18:33 -06:00
073f003470
Doc tweak
2019-04-09 15:17:40 -06:00
82be3ee32c
Only use team with full neigh list
2019-04-09 09:17:07 -06:00
16b17f812c
Update docs
2019-04-09 08:51:24 -06:00
915c3a6001
step version number for next patch release
2019-04-09 03:06:04 -04:00
c11b1edc1f
Avoid spell checker error
2019-04-08 16:35:36 -06:00
db74f14f33
Merge branch 'master' into report-uninstalled-pkg-style
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# Conflicts:
# cmake/CMakeLists.txt
2019-04-08 17:16:30 -04:00
fbda72891c
Fix spelling error
2019-04-08 13:41:33 -06:00
ece46dbfa5
Small tweak to Kokkos docs
2019-04-08 13:12:21 -06:00
2bb69773d3
Update Kokkos docs
2019-04-08 13:07:29 -06:00
aa336c2bb4
Merge branch 'master' into kk_binsize
2019-04-08 12:07:58 -06:00
814b9b9378
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-04-08 11:26:48 -06:00
57247142d2
Commit2 JT 040819
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- finished doc (compiled and spell check)
- compiled with -Wall -Wextra, unused var. removed
2019-04-08 11:08:06 -06:00
fcb4b75589
Commit JT 040819
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- improved documentation neb/spin
2019-04-08 07:24:18 -06:00
f2113ab04a
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
5c5b57be5a
minor tweaks
2019-04-07 10:34:25 -04:00
