Diffusion lammps (master) History

History
master4a3091f844efab3aa766559…

Oct 25 2016

Clean whitespace
7f3f5e8c380b
·ketankhare / GitHub on Oct 25 2016, 20:46.
Enable write_data
f350500e69cf
·ketankhare / GitHub on Oct 25 2016, 20:43.
Enable write_data for dihedral_fourier
d7c77a419d1f
·ketankhare / GitHub on Oct 25 2016, 20:36.
Merge pull request #239 from akohlmey/static-analysis-fixes
efaa8feab591
·sjplimp / GitHub on Oct 25 2016, 18:32.
Merge pull request #238 from giacomofiorin/colvars-2016-10-24
ad5f7c458196
·sjplimp / GitHub on Oct 25 2016, 18:32.
Merge pull request #231 from akohlmey/collected-doc-fixes
6b334991352b
·sjplimp / GitHub on Oct 25 2016, 18:30.
fix issue with docs for orientorder/atom compute reported by @andeplane
63eada242554
·Axel Kohlmeyer on Oct 25 2016, 18:12.
Merge branch 'collected-doc-fixes' of github.com:akohlmey/lammps into collected…
1a436bd7a9bb
·Axel Kohlmeyer on Oct 25 2016, 17:58.
Merge branch 'master' into collected-doc-fixes
52dd9aee5fe6
·Axel Kohlmeyer on Oct 25 2016, 17:55.
Merge branch 'doc'
eca96e21ef25
·Steve Plimpton on Oct 25 2016, 17:46.
doc page changes
9c81ad1ab6e3
·Steve Plimpton on Oct 25 2016, 17:45.

Oct 24 2016

update documentation pdf for updated colvars lib
f8367e3d0fee
·Axel Kohlmeyer on Oct 24 2016, 23:49.
Merge branch 'colvars-2016-10-24' of https://github.com/giacomofiorin/lammps…
ba6d1528bb17
·Axel Kohlmeyer on Oct 24 2016, 23:34.
Make SMP parallelism for Colvars optional
182141b85005
·Giacomo Fiorin on Oct 24 2016, 23:13.
whitespace cleanup
512c413b7ead
·Axel Kohlmeyer on Oct 24 2016, 23:13.
apply corrections to issues reported by static code analysis
7b89e47a38d5
·Axel Kohlmeyer on Oct 24 2016, 23:12.
Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH)
e02505c8cc33
·Giacomo Fiorin on Oct 24 2016, 23:11.
Minor changes and fixes not relevant to LAMMPS
be2d155cef25
·Giacomo Fiorin on Oct 24 2016, 23:10.
Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF
c2430939809e
·Giacomo Fiorin on Oct 24 2016, 23:05.
Add C-linkage wrapper for colvarscript (useful with ctypes)
ad57a17f48c8
·Giacomo Fiorin on Oct 24 2016, 22:48.
Merge pull request #232 from akohlmey/small-bugfixes
477ddaf1125b
·sjplimp / GitHub on Oct 24 2016, 16:15.
Merge pull request #230 from akohlmey/manual-in-ebook-format
4f69d91a99dc
·sjplimp / GitHub on Oct 24 2016, 16:12.

Oct 23 2016

correct typo in write_dump docs
bc4498800319
·Axel Kohlmeyer on Oct 23 2016, 21:18.

Oct 21 2016

stop with error, if molecule command requires special bond auto-generation…
db36c8bcc31e
·Axel Kohlmeyer on Oct 21 2016, 20:51.
have bond style table exit when bond length is outside table range
991034b632c7
·Axel Kohlmeyer on Oct 21 2016, 20:01.
ignore mobi file as well
607246f92310
·Axel Kohlmeyer on Oct 21 2016, 19:25.
remove mobi file format creation from makefile and explain it in README instead
6742fb634aa9
·Axel Kohlmeyer on Oct 21 2016, 18:05.
ignore generated PDF and ePUB files
ed3f02f24944
·Axel Kohlmeyer on Oct 21 2016, 18:04.
make certain, that atom->maxspecial is incremented with extra special space
a2e34aab0a8c
·Axel Kohlmeyer on Oct 21 2016, 17:55.
Merge branch 'collected-small-changes' into collected-doc-fixes
6cd6c106efeb
·Axel Kohlmeyer on Oct 21 2016, 01:27.

Oct 20 2016

Revert "support generation of manual in ePUB format"
a9572275eeb0
·Axel Kohlmeyer on Oct 20 2016, 22:27.
Add support for ebook generation in ePUB and mobi format
2cf77ff778ef
·Axel Kohlmeyer on Oct 20 2016, 22:16.
fix various formatting and broken link issues identified by ebook-convert
f022f6d88ad2
·Axel Kohlmeyer on Oct 20 2016, 20:40.
support generation of manual in ePUB format
8c3f5cb30700
·Axel Kohlmeyer on Oct 20 2016, 15:27.

Oct 19 2016

update packages section in manual with information about USER-NC-DUMP
e8359923f1e4
·Axel Kohlmeyer on Oct 19 2016, 21:58.
Version 20 Oct 2016
d2da0fabb43c
·Axel Kohlmeyer on Oct 19 2016, 21:29.
forgot pair table change
9954d5d34668
·Steve Plimpton on Oct 19 2016, 18:47.
Merge branch 'master' of github.com:lammps/lammps
3d254780de85
·Steve Plimpton on Oct 19 2016, 16:58.
Merge pull request #229 from akohlmey/small-corrections
b0cf1ded38ab
·sjplimp / GitHub on Oct 19 2016, 16:57.
Merge pull request #228 from akohlmey/correct-prd-for-bigbig
0891ed83a52f
·sjplimp / GitHub on Oct 19 2016, 16:56.
Revert "recognize any word starting with FP as FPRIME style table"
ffb8eb36da4b
·Axel Kohlmeyer on Oct 19 2016, 16:44.
make PRD code compatible with -DLAMMPS_BIGBIG
1a108572441d
·Axel Kohlmeyer on Oct 19 2016, 16:43.
dead code removal
263446867664
·Axel Kohlmeyer on Oct 19 2016, 16:42.
text edit
58141e0559cb
·Steve Plimpton on Oct 19 2016, 16:41.
Merge pull request #226 from akohlmey/pair-gauss-mixing
393337e7cfa2
·sjplimp / GitHub on Oct 19 2016, 16:37.
Merge pull request #224 from akohlmey/get-vars
e0ed218cc496
·sjplimp / GitHub on Oct 19 2016, 16:36.
Merge pull request #216 from akohlmey/user-nc-dump
efc7b23bd863
·sjplimp / GitHub on Oct 19 2016, 16:33.
account for new fix halt properly in PDF and online docs
566effc9c961
·Axel Kohlmeyer on Oct 19 2016, 15:08.
recognize any word starting with FP as FPRIME style table
86f5b5113344
·Axel Kohlmeyer on Oct 19 2016, 15:05.
fix typo
ccca642b3ae6
·Axel Kohlmeyer on Oct 19 2016, 14:08.
fix typos in Makefile.lammps for NetCDF support
019bc0ba0be2
·Axel Kohlmeyer on Oct 19 2016, 13:39.
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett.
7b7cb297e6be
·Axel Kohlmeyer on Oct 19 2016, 04:26.

Oct 18 2016

Version 18 Oct 2016
13ce1037f23d
·Axel Kohlmeyer on Oct 18 2016, 21:46.
Merge branch 'master' into user-nc-dump
5a6dea7a2217
·Axel Kohlmeyer on Oct 18 2016, 21:36.
avoid distracting error output
27796b431ee5
·Axel Kohlmeyer on Oct 18 2016, 21:32.
new fix halt command, other sundry small bug fixes
2106dce2b382
·Steve Plimpton on Oct 18 2016, 21:11.
make plain nc dump style a compile time option as well
6e54443d8c19
·Axel Kohlmeyer on Oct 18 2016, 21:11.
update Makefile.lammps and add README according to suggestions by lars pastewka
2b47fa66533e
·Axel Kohlmeyer on Oct 18 2016, 21:05.
Merge pull request #221 from akohlmey/collected-bugfixes
713b2af067cb
·sjplimp / GitHub on Oct 18 2016, 20:58.
forgot to include USER-NC-DUMP in PACKUSER variable
ae77664bddd5
·Axel Kohlmeyer on Oct 18 2016, 20:45.
updated Makefile.lammps for NetCDF support based on suggestions from lars…
4502d3276be4
·Axel Kohlmeyer on Oct 18 2016, 20:45.
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected…
a752966eefec
·Axel Kohlmeyer on Oct 18 2016, 20:07.
fix typo
1f7693faf289
·Axel Kohlmeyer on Oct 18 2016, 20:06.
reapply changes to the timer class that got lost somehow
2c5ea9fc61e4
·Axel Kohlmeyer on Oct 18 2016, 20:05.
Merge branch 'master' into collected-bugfixes
3e88fb535547
·Axel Kohlmeyer on Oct 18 2016, 19:54.
Merge branch 'halt2'
6eadd45c4567
·Steve Plimpton on Oct 18 2016, 19:16.
final changes to fix halt
003581c6a80c
·Steve Plimpton on Oct 18 2016, 19:16.
add support for "error continue" option, which resets the timer timeout setting…
1f1c87235a07
·Axel Kohlmeyer on Oct 18 2016, 18:21.
add Timer::reset_timeout() API, that allows restoring the previous timeout…
394c3bb50453
·Axel Kohlmeyer on Oct 18 2016, 18:20.
added bondmax method to fix halt
954d536826ee
·Steve Plimpton on Oct 18 2016, 17:27.
provide an accessor for names of LAMMPS variables
c5513c4f7503
·Axel Kohlmeyer on Oct 18 2016, 01:56.

Oct 16 2016

fix typo
e4ff8128f1b2
·Axel Kohlmeyer on Oct 16 2016, 18:29.

Oct 15 2016

import fix halt prototype code with corrections for soft exit
e7825ba21a0b
·Axel Kohlmeyer on Oct 15 2016, 13:30.
replace complex solution to implement a soft exit with simpler one
e77e1f6b8ea6
·Axel Kohlmeyer on Oct 15 2016, 01:40.

Oct 14 2016

remove unused class members
909ec2c09658
·Axel Kohlmeyer on Oct 14 2016, 18:04.
apply proper initialization and remove redundant variable declaration
f67975fd8adf
·Axel Kohlmeyer on Oct 14 2016, 13:37.
remove assignment without effect
deceb9d5c6a4
·Axel Kohlmeyer on Oct 14 2016, 13:31.
replace unsafe code
c9c66ca0bd1a
·Axel Kohlmeyer on Oct 14 2016, 13:28.
re-apply bugfix from two years ago
d07703efff5c
·Axel Kohlmeyer on Oct 14 2016, 13:27.
plug memory leak
411ecca8df96
·Axel Kohlmeyer on Oct 14 2016, 13:27.
Version 13 Oct 2016
fa984b2c3bbd
·Axel Kohlmeyer on Oct 14 2016, 01:56.
Merge pull request #220 from rbberger/fix-doc-makefile
d11363c7eb76
·sjplimp / GitHub on Oct 14 2016, 01:00.
Merge pull request #219 from akohlmey/python-no-double-load
5aefb2a88232
·sjplimp / GitHub on Oct 14 2016, 00:58.
Merge pull request #218 from timattox/USER-DPD_fix_rx_init_bugfix
40f2310a2ab5
·sjplimp / GitHub on Oct 14 2016, 00:56.
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with…
2c8a7a318a4a
·Steve Plimpton on Oct 14 2016, 00:55.

Oct 13 2016

Allow building other targets without Python3 and virtualenv
95cca1bd9f63
·Richard Berger on Oct 13 2016, 17:40.
do not require the LAMMPS shared library when loading the python wrapper from…
0b426dadc1d1
·Axel Kohlmeyer on Oct 13 2016, 00:36.

Oct 12 2016

USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx
fcb52710267a
·Tim Mattox on Oct 12 2016, 21:56.
USER-DPD bugfix: Properly initialize the local temperature averaging array.
4958e114bac6
·Tim Mattox on Oct 12 2016, 21:46.
patch to add DPD-VV
63e71cd45b27
·Steve Plimpton on Oct 12 2016, 15:35.
Merge pull request #217 from akohlmey/small-fixes
4a5d9eaae23c
·sjplimp / GitHub on Oct 12 2016, 15:32.
Merge pull request #215 from timattox/USER-DPD_bugfix_for_dtsqrt
4e3a55047f0e
·sjplimp / GitHub on Oct 12 2016, 15:30.
update Timer::force_timeout() to trigger at next loop iteration
f8a26dd158ff
·Axel Kohlmeyer on Oct 12 2016, 13:26.
USER-SMD was missing from PACKLIB variable
2e8edbd2b973
·Axel Kohlmeyer on Oct 12 2016, 12:53.
update #include directives to match current LAMMPS coding conventions
da66c1e649bb
·Axel Kohlmeyer on Oct 12 2016, 06:07.
update #include statements for system includes
c24bf512f31a
·Axel Kohlmeyer on Oct 12 2016, 06:00.
update .gitignore
6b4ab0a39044
·Axel Kohlmeyer on Oct 12 2016, 06:00.
whitespace cleanup in USER-DPD
adc98e07df5d
·Axel Kohlmeyer on Oct 12 2016, 05:58.
correct broken link
39a22039e918
·Axel Kohlmeyer on Oct 12 2016, 05:57.
add doc file to toctree
e10ea91c5f42
·Axel Kohlmeyer on Oct 12 2016, 05:51.

Historymaster4a3091f844efab3aa766559…

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Oct 13 2016

Oct 12 2016

History
master4a3091f844efab3aa766559…