Diffusion lammps (master) History

src
master4fcbd58d5a32656bd4fedd7…

Jun 23 2017

doc page clarifications for CHARMM energy and dipole pre-factors
4fcbd58d5a32
·Steve Plimpton on Jun 23 2017, 23:54.
reword the kspace_modify fftbench keyword docs to reflect the current state (i.
feb500b52684
·Axel Kohlmeyer on Jun 23 2017, 01:17.

Jun 22 2017

Merge pull request #540 from lammps/neighrespa
7a4a56985986
·sjplimp / GitHub on Jun 22 2017, 15:54.
document new restrictions to CHARMM compatible dihedral styles
de3157f720b3
·Axel Kohlmeyer on Jun 22 2017, 01:31.

Jun 21 2017

fix issue with rRESPA inner/middle neighbor lists
1fc2eb1e3e4b
·Steve Plimpton on Jun 21 2017, 23:12.
whitespace cleanup in docs
1a77135ed65b
·Axel Kohlmeyer on Jun 21 2017, 15:38.
update fix ti/spring docs to reflect it is part of USER-MISC
f45c7e1fb023
·Axel Kohlmeyer on Jun 21 2017, 15:36.

Jun 20 2017

patch 20Jun17
87c028ed0237
·Steve Plimpton on Jun 20 2017, 20:06.
small formatting correction in fix neb docs
50c9167913d6
·Axel Kohlmeyer on Jun 20 2017, 16:36.
minor changes to NEB doc pages and examples
d2610d9e7c0d
·Steve Plimpton on Jun 20 2017, 16:19.

Jun 19 2017

add missing reference for lj/smooth/linear
9d3e34e4922c
·Axel Kohlmeyer on Jun 19 2017, 17:23.
modified the documentation, first and last freeend can have different spring…
8988b692a392
·Emile Maras on Jun 19 2017, 16:30.

Jun 17 2017

same PR, also has cosmetic changes to new fix neb options
cd88b31450c3
·Steve Plimpton on Jun 17 2017, 01:02.
USER-INTEL upgrade from M Brown
9b9f6d6fe2f4
·Steve Plimpton on Jun 17 2017, 00:56.

Jun 15 2017

Merge pull request #510 from akohlmey/collected-small-changes
d3c90f3c14dd
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #531 from ohenrich/user-cgdna
1a29048940e9
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #526 from andeplane/vashishta_gpu
7227bc415d00
·sjplimp / GitHub on Jun 15 2017, 16:52.
Merge pull request #521 from pastewka/17_dump_nc
30177c4eaeb0
·sjplimp / GitHub on Jun 15 2017, 16:47.
Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
576b7f1d97b7
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #517 from akohlmey/select-rigid-reinit-option
86369fec6bab
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #511 from akohlmey/add-compute-cnp
9a7207e34cb4
·sjplimp / GitHub on Jun 15 2017, 16:38.
Merge pull request #497 from lammps/add-user-reaxc-omp
3c7417fb598d
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #490 from EmileMaras/NEB-Change
34cfc7bd514b
·sjplimp / GitHub on Jun 15 2017, 16:23.
Changed affiliation
77ca68a2b4da
·Oliver Henrich on Jun 15 2017, 13:52.

Jun 14 2017

Updated docs for vashishta/gpu
e139a7fd4549
·Anders Hafreager on Jun 14 2017, 13:52.

Jun 10 2017

add restart support to fix deform. only "initial" data is restored and some…
daa77176add6
·Axel Kohlmeyer on Jun 10 2017, 23:28.
adjust compute cnp/atom to match the documentation. need to skip atoms not in…
a849f35dcdd3
·Axel Kohlmeyer on Jun 10 2017, 22:55.

Jun 8 2017

DOC: Updated dump_modify and dump netcdf documentation.
c81bc108f9ae
·Lars Pastewka on Jun 8 2017, 23:19.

Jun 6 2017

some more bookkeeping updates triggered by the lj/sf style removal
1f9504c54622
·Axel Kohlmeyer on Jun 6 2017, 23:31.
alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.
update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files
cd67eaa5f42a
·Axel Kohlmeyer on Jun 6 2017, 22:26.
Added Gaussian bump. Updated e-mail address.
18dee3f78ed2
·Stefan Paquay on Jun 6 2017, 22:03.
corrected the fix_neb documentation
06c8e95774cc
·Emile Maras on Jun 6 2017, 14:20.
update rigid fix documentation for added `reinit` keyword
46c5cbae8f3a
·Axel Kohlmeyer on Jun 6 2017, 00:04.

Jun 5 2017

add clarification to impact of special bonds to manybody potentials
ff58ccac2870
·Axel Kohlmeyer on Jun 5 2017, 03:21.

Jun 2 2017

made the command options more lammps standard style
e03cc994673e
·Emile Maras on Jun 2 2017, 23:42.

Jun 1 2017

remove no longer correct sentence from set command docs
af5f19604cce
·Axel Kohlmeyer on Jun 1 2017, 05:36.

May 31 2017

Merge branch 'master' into add-user-reaxc-omp
302599640791
·Axel Kohlmeyer on May 31 2017, 18:53.
integrate compute cnp/atom contributed by Paulo Branicio (USC)
85e917ae5200
·Axel Kohlmeyer on May 31 2017, 06:38.
support atom style variables for assigning image flags with the set command
167a51538e16
·Axel Kohlmeyer on May 31 2017, 03:52.

May 30 2017

Added missing :pre to doc/src/fix_adapt.txt
cace3e3530cb
·Stefan Paquay on May 30 2017, 22:08.
Merge pull request #506 from lammps/snap
286d4f2743f8
·sjplimp / GitHub on May 30 2017, 21:32.
SNAP changes by Aidan
22fdb1fc1407
·Steve Plimpton on May 30 2017, 18:21.

May 27 2017

Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps…
de446ace2fec
·Axel Kohlmeyer on May 27 2017, 00:44.

May 26 2017

Fixed typo in dox.
2055110e05d0
·Stefan Paquay on May 26 2017, 23:38.

May 25 2017

augment documentation for newly added multi-threaded reax/c styles
c3f6e27bfe2e
·Axel Kohlmeyer on May 25 2017, 23:00.

May 24 2017

Merge branch 'pair_morse_soft-doc-fix' of https://github.
ead05f81c09c
·Axel Kohlmeyer on May 24 2017, 19:56.
Cleaned up docs for pair_mores, a missing :pre ruined formatting.
4f9e7cbd161f
·Stefan Paquay on May 24 2017, 19:36.

May 21 2017

small documentation fixes to fix typos and formatting issues
97d3c843c44a
·Axel Kohlmeyer on May 21 2017, 17:13.

May 19 2017

restore spelling fix and semantic fix from upstream
aca16745e4cc
·Axel Kohlmeyer on May 19 2017, 18:17.
correct a bunch of documentation formatting issues for updated neb and fix neb…
a5110d81ea61
·Axel Kohlmeyer on May 19 2017, 18:13.
patch 19May17
2225fce94eee
·Steve Plimpton on May 19 2017, 15:35.
a few formatting fixes for pair style python
8751850ecaa8
·Axel Kohlmeyer on May 19 2017, 00:34.

May 18 2017

changed doc links
d4ee03c778df
·Emile Maras on May 18 2017, 21:31.
update docs before patch release
b28ecd44c25d
·Steve Plimpton on May 18 2017, 21:14.
Merge pull request #482 from akohlmey/add-pair-python
6ac9b7a1b070
·sjplimp / GitHub on May 18 2017, 19:15.
Merge pull request #487 from akohlmey/pair_edip_multi_element
5d38cbbce9c6
·sjplimp / GitHub on May 18 2017, 17:13.
Merge pull request #484 from akohlmey/add-gao-weber-styles
aa09f45b7e1e
·sjplimp / GitHub on May 18 2017, 17:10.
Merge pull request #481 from akohlmey/collected-small-changes
683f3d9d2ac3
·sjplimp / GitHub on May 18 2017, 17:01.
some small formating change but does not work anymore
8daba0115142
·Emile Maras on May 18 2017, 16:48.
added several features to the NEB
640edbc1d40e
·Emile Maras on May 18 2017, 11:08.
small formatting corrections to pair python style
24654ad28f37
·Axel Kohlmeyer on May 18 2017, 06:38.
update pair style python docs
9725708b90b9
·Axel Kohlmeyer on May 18 2017, 06:29.
add partial documentation for pair style python
1d48f287f00a
·Axel Kohlmeyer on May 18 2017, 01:05.

May 17 2017

move pair gw and gw/zbl to USER-MISC package
278b9f7fba47
·Axel Kohlmeyer on May 17 2017, 20:59.
fix typo in docs
085f3afdfb08
·Axel Kohlmeyer on May 17 2017, 15:59.

May 16 2017

fix duplicate reference
597f95fb1b29
·Axel Kohlmeyer on May 16 2017, 23:53.
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
import multi-element compatible pair style edip as edip/multi
35e92733e9da
·Axel Kohlmeyer on May 16 2017, 23:40.
fix typo in rerun docs. closes #486
66084ad1f41a
·Axel Kohlmeyer on May 16 2017, 10:27.

May 13 2017

two small doc corrections from Andrew Jewett for pair style gauss and dihedral…
c5db3ff40126
·Axel Kohlmeyer on May 13 2017, 05:27.

May 12 2017

fixup docs after last change
b6a70ec6fd74
·Richard Berger on May 12 2017, 06:34.
Allow fix python to only execute every N steps
c4d0f0709331
·Richard Berger on May 12 2017, 06:29.
Add documentation about fix python
93f603306126
·Richard Berger on May 12 2017, 05:50.
implement a `python source` command as suggested in issue #454
27a6371f9b52
·Axel Kohlmeyer on May 12 2017, 01:18.

May 11 2017

Merge pull request #473 from akohlmey/compress-for-reaxc-fixes
998eb44e836f
·sjplimp / GitHub on May 11 2017, 17:25.
Merge pull request #471 from akohlmey/fix-4may2017-issues
96d1de857539
·sjplimp / GitHub on May 11 2017, 17:24.
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.

May 10 2017

add support for gzip compressed output to fix reax/bonds, reax/c/bonds and…
abeb1e096ab6
·Axel Kohlmeyer on May 10 2017, 17:19.

May 9 2017

correct broken links and references in documentation
29ae8d4ca3b9
·Axel Kohlmeyer on May 9 2017, 23:15.
neighbor list bugfix to prevent cycle in copy lists
08ec55743e47
·Steve Plimpton on May 9 2017, 16:55.

May 6 2017

Merge remote-tracking branch 'upstream/master' into python_refactoring
f8af7edf927b
·Richard Berger on May 6 2017, 22:00.

May 4 2017

patch 4May17
51c6d502687b
·Steve Plimpton on May 4 2017, 19:46.
Merge pull request #452 from akohlmey/small-fixes-and-updates
dcc5472cba99
·sjplimp / GitHub on May 4 2017, 19:23.
new Section package and start doc pages and build scripts
addd87c0f7a4
·Steve Plimpton on May 4 2017, 19:22.

May 3 2017

print warning about minimization energy with fix box/relax
7f49ee8fd747
·Axel Kohlmeyer on May 3 2017, 21:33.

Apr 29 2017

Updated version of equations, documentation.
8bddf105bf7a
·DallasTrinkle on Apr 29 2017, 03:22.

Apr 28 2017

Cleanup on equations; JPG to be constructed.
31446e35b9b4
·DallasTrinkle on Apr 28 2017, 22:31.
Updates to pair/meam/spline documentation.
9bdc43bb66ee
·DallasTrinkle on Apr 28 2017, 22:15.
Updates to documentation: equation.
a0b61d17b56a
·DallasTrinkle on Apr 28 2017, 22:08.

Apr 27 2017

rename references to USER-CG-CMM to USER-CGSDK
af748745162c
·Axel Kohlmeyer on Apr 27 2017, 01:27.

Apr 26 2017

correct units for some improper force constants in docs
8f9cb3590a32
·Axel Kohlmeyer on Apr 26 2017, 21:34.

Apr 25 2017

detect and refuse to run pair style srp together with fix rigid
ddc1e4e86ea7
·Axel Kohlmeyer on Apr 25 2017, 19:27.

Apr 21 2017

correct broken link in html bond doc overview
396e0b54234d
·Axel Kohlmeyer on Apr 21 2017, 20:02.
add support to pair_modify to selectively disable compute/tally callbacks in…
4e411364ffa4
·Axel Kohlmeyer on Apr 21 2017, 20:01.

Apr 18 2017

update for fix gle docs from michele ceriotti
dfa9815246c3
·Axel Kohlmeyer on Apr 18 2017, 23:07.

Apr 17 2017

correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.
refactor msi2lmp documentation to emphasize lack of active development
dd90c860ee62
·Axel Kohlmeyer on Apr 17 2017, 23:40.

Apr 14 2017

remove doc text explaining restrictions that are lifted with the changes in…
c9bc14133537
·Axel Kohlmeyer on Apr 14 2017, 18:57.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.

lammps/doc/srcmaster4fcbd58d5a32656bd4fedd7…

Jun 23 2017

Jun 22 2017

Jun 21 2017

Jun 20 2017

Jun 19 2017

Jun 17 2017

Jun 15 2017

Jun 14 2017

Jun 10 2017

Jun 8 2017

Jun 6 2017

Jun 5 2017

Jun 2 2017

Jun 1 2017

May 31 2017

May 30 2017

May 27 2017

May 26 2017

May 25 2017

May 24 2017

May 21 2017

May 19 2017

May 18 2017

May 17 2017

May 16 2017

May 13 2017

May 12 2017

May 11 2017

May 10 2017

May 9 2017

May 6 2017

May 4 2017

May 3 2017

Apr 29 2017

Apr 28 2017

Apr 27 2017

Apr 26 2017

Apr 25 2017

Apr 21 2017

Apr 18 2017

Apr 17 2017

Apr 14 2017

Apr 13 2017

lammps/doc/src
master4fcbd58d5a32656bd4fedd7…