Diffusion lammps (master) History

src
masteree6cac826e656d6280c1dff…

Jul 19 2017

Update Colvars to version 2017-07-15 and support automated builds for it
ee6cac826e65
·Giacomo Fiorin on Jul 19 2017, 20:24.

Jul 13 2017

Merge pull request #561 from v0i0/fix-airebo-various
fc36754ca22a
·sjplimp / GitHub on Jul 13 2017, 21:10.
Merge pull request #574 from lammps/snap-virial
3a46c34c2fa3
·sjplimp / GitHub on Jul 13 2017, 21:07.
Merge pull request #570 from akohlmey/collected-small-changes
a3a0c9b144c5
·sjplimp / GitHub on Jul 13 2017, 19:26.
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
e58bcd8b4aa4
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #566 from akohlmey/compute_rdf_dynamic
ef2f4980e9dd
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.
changes to SNAP virial from Aidan
d0cc1dfbb80c
·Steve Plimpton on Jul 13 2017, 19:19.

Jul 11 2017

clarify explanation of body style molecule in rigid fixes
c8939d8df6da
·Axel Kohlmeyer on Jul 11 2017, 15:43.

Jul 10 2017

mention restriction for use with fix shake or fix rigid in fix gcmc docs
c9a0d38a3eff
·Axel Kohlmeyer on Jul 10 2017, 23:34.

Jul 7 2017

add support for recomputing normalization factors and finite size correction…
fe888e462219
·Axel Kohlmeyer on Jul 7 2017, 21:39.

Jul 6 2017

patch 6Jul17
433937994877
·Steve Plimpton on Jul 6 2017, 21:58.
update fix wall/ees and wall/region/ees file to conform more to common…
23925b3a57fc
·Axel Kohlmeyer on Jul 6 2017, 20:47.
integrate fix wall/ees and wall/region/ees into doc system
423e3b6389dc
·Axel Kohlmeyer on Jul 6 2017, 20:45.
Merged two doc files
8be6d5bfd841
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:21.
Delete "fix_wall_region_ees.txt"
a62eb43791da
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:20.
Deleted "fix wall/region/ees" doc file
33be51af5432
·Abdoreza Ershadinia / GitHub on Jul 6 2017, 13:19.

Jul 5 2017

additional fix external hooks for calling programs
ea4f16bd79df
·Steve Plimpton on Jul 5 2017, 18:01.
Merge branch 'master' of https://github.com/aershadinia/lammps
92831f185b3f
·Abdo on Jul 5 2017, 16:23.
Feature: AIREBO parametrize cutoff switching
7e42af18bc68
·Markus Hoehnerbach on Jul 5 2017, 15:11.

Jul 3 2017

3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
f670dba3d019
·Steve Plimpton on Jul 3 2017, 22:24.
Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
memory allocation bugfix for USER-INTEL pppm from M Brown
e634c5a2dec8
·Steve Plimpton on Jul 3 2017, 16:53.

Jun 30 2017

Merge pull request #557 from lammps/create-bonds
883b7aaa0efc
·sjplimp / GitHub on Jun 30 2017, 22:18.
spell-check new additions to create_bonds doc page
b445f8eadf67
·Axel Kohlmeyer on Jun 30 2017, 20:59.
Merge pull request #554 from jewettaij/master
b79044d4f60f
·sjplimp / GitHub on Jun 30 2017, 19:47.
add single options to create_bonds command
711afe5062ff
·Steve Plimpton on Jun 30 2017, 19:30.
Merge pull request #547 from akohlmey/collected-bugfixes
b2b621a2e18b
·sjplimp / GitHub on Jun 30 2017, 19:08.
update documentation for nb3/harmonic pair style according to e-mail to lammps…
f6faad335cf5
·Axel Kohlmeyer on Jun 30 2017, 17:37.

Jun 29 2017

consolidate and update error message and read_data documentation for the…
d5921e9fb9e8
·Axel Kohlmeyer on Jun 29 2017, 22:30.
new keywords for read_data: extra/X/per/atoms + changes to docs
38075455b674
·Andrew Jewett on Jun 29 2017, 02:55.

Jun 24 2017

patch 23Jun17
1370385c8c9f
·Steve Plimpton on Jun 24 2017, 01:10.

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.
Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.
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 12 2017

update documentation for USER-MEAMC package and pair style meam/c
bdd908c30380
·Axel Kohlmeyer on Jun 12 2017, 03:54.

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.

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lammps/doc/src
masteree6cac826e656d6280c1dff…