e7d9aabca6
Merge branch 'kim-install' into install-and-docs-reviewed
2017-07-28 11:25:08 -04:00
72419b6313
Merge remote-tracking branch 'github/kim-doc' into install-and-docs-reviewed
2017-07-26 19:35:15 -04:00
da7a5f55d3
Merge branch 'kim-install' into install-and-docs-reviewed
2017-07-26 19:32:55 -04:00
934cbbbeca
restore lost KIM doc section in Section packages
2017-07-26 16:07:08 -06:00
a59b7e4d56
patch 24Jul17
2017-07-24 09:09:22 -06:00
3449d42267
include pair style kim doc changes that were accidentally included in PR #590
2017-07-20 17:58:49 -04:00
551001f172
revert change, that is part of the kim-install branch and changeset
2017-07-20 17:08:19 -04:00
59db5f6a17
update of Fortran-DFTB interface to be compatible with fix msst
2017-07-20 14:40:35 -06:00
3cd597e948
Merge pull request #585 from akohlmey/make-py-manual-cleanup
...
Make.py removal and manual cleanup
2017-07-20 12:05:04 -06:00
eca61226c2
Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19
...
Update Colvars to version 2017-07-15 and support automated builds for it
2017-07-20 12:04:49 -06:00
fac3e3daa2
Merge pull request #581 from libAtoms/idces2quip
...
Modified USER-QUIP interface to pass lammps atom IDs
2017-07-20 12:04:32 -06:00
a351977c59
update manual links that got broken when removing and renumbering a section
2017-07-20 12:25:42 -04:00
ee6cac826e
Update Colvars to version 2017-07-15 and support automated builds for it
2017-07-19 14:24:07 -04:00
52a1c54d50
support QUIP wrapper API version query, relax hybrid restriction to allow hybrid/overlay, update docs
2017-07-19 13:17:35 -04:00
fcf9607a66
Update USER_QUIP docs to clarify use of "special_bonds"
2017-07-19 17:47:21 +01:00
5cbaf7ca1d
correct commands table format issue
2017-07-18 14:47:54 -04:00
49e6c2eb7d
remove references to Make.py from the manual and instead refer to section 4
2017-07-18 13:14:03 -04:00
a92d792537
update manual links that got broken when removing and renumbering a section
2017-07-18 12:55:55 -04:00
296e572e69
better Install.py script for KIM from Ryan Elliott
2017-07-14 16:25:16 -06:00
3b1134c164
correct formatting error in peridynamics pair style docs
2017-07-14 13:42:02 -04:00
fc36754ca2
Merge pull request #561 from v0i0/fix-airebo-various
...
Fix Various AIREBO issues
2017-07-13 13:10:42 -06:00
3a46c34c2f
Merge pull request #574 from lammps/snap-virial
...
changes to SNAP virial from Aidan
2017-07-13 13:07:29 -06:00
a3a0c9b144
Merge pull request #570 from akohlmey/collected-small-changes
...
Collected small changes
2017-07-13 11:26:47 -06:00
e58bcd8b4a
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
...
Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
2017-07-13 11:23:49 -06:00
ef2f4980e9
Merge pull request #566 from akohlmey/compute_rdf_dynamic
...
Dynamic group and normalization support for compute rdf
2017-07-13 11:23:22 -06:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
...
EES wall potential
2017-07-13 11:22:47 -06:00
d0cc1dfbb8
changes to SNAP virial from Aidan
2017-07-13 11:19:35 -06:00
c8939d8df6
clarify explanation of body style molecule in rigid fixes
2017-07-11 09:43:54 -04:00
c9a0d38a3e
mention restriction for use with fix shake or fix rigid in fix gcmc docs
2017-07-10 17:34:00 -04:00
fe888e4622
add support for recomputing normalization factors and finite size correction during
2017-07-07 15:39:25 -04:00
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
23925b3a57
update fix wall/ees and wall/region/ees file to conform more to common formatting
...
also fix some typos and formatting issues
2017-07-06 14:47:44 -04:00
423e3b6389
integrate fix wall/ees and wall/region/ees into doc system
2017-07-06 14:45:51 -04:00
8be6d5bfd8
Merged two doc files
2017-07-06 20:21:55 +09:00
a62eb43791
Delete "fix_wall_region_ees.txt"
2017-07-06 20:20:12 +09:00
33be51af54
Deleted "fix wall/region/ees" doc file
2017-07-06 20:19:40 +09:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
92831f185b
Merge branch 'master' of https://github.com/aershadinia/lammps
2017-07-05 23:23:09 +09:00
7e42af18bc
Feature: AIREBO parametrize cutoff switching
...
In #514 it has been raised that the switching function that
ensures a smooth transition to the cutoff is only correct if
cutlj = 3.0. This patch gives users an opportunity to configure
the switching function together with the cutoff by specifying
the start of the transition region. Behaviour in the default case
remaing unchanged.
This allows users to specify larger cutoffs than 3 (which used to
have no effect) and get correct cutoff behaviour for values less
then 3.
2017-07-05 15:11:58 +02:00
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
...
Package USER-MEAMC
2017-07-03 12:30:01 -06:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
883b7aaa0e
Merge pull request #557 from lammps/create-bonds
...
add single options to create_bonds command
2017-06-30 14:18:15 -06:00
b445f8eadf
spell-check new additions to create_bonds doc page
2017-06-30 14:59:08 -04:00
b79044d4f6
Merge pull request #554 from jewettaij/master
...
Have extra/XXX/per/atom set by keyword to the read_data command
2017-06-30 11:47:46 -06:00
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
...
Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
f6faad335c
update documentation for nb3/harmonic pair style according to e-mail to lammps-users
2017-06-30 11:37:18 -04:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
