9954d5d346
forgot pair table change
2016-10-19 10:47:07 -06:00
3d254780de
Merge branch 'master' of github.com:lammps/lammps
2016-10-19 08:58:22 -06:00
b0cf1ded38
Merge pull request #229 from akohlmey/small-corrections
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collected various small corrections and updates
2016-10-19 08:57:54 -06:00
0891ed83a5
Merge pull request #228 from akohlmey/correct-prd-for-bigbig
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make PRD code compatible with -DLAMMPS_BIGBIG
2016-10-19 08:56:19 -06:00
ffb8eb36da
Revert "recognize any word starting with FP as FPRIME style table"
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This reverts commit 86f5b51133
2016-10-19 10:44:38 -04:00
1a10857244
make PRD code compatible with -DLAMMPS_BIGBIG
2016-10-19 10:43:25 -04:00
2634468676
dead code removal
2016-10-19 10:42:02 -04:00
58141e0559
text edit
2016-10-19 08:41:44 -06:00
393337e7cf
Merge pull request #226 from akohlmey/pair-gauss-mixing
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add mixing support for pair styles gauss and gauss/cut
2016-10-19 08:37:32 -06:00
e0ed218cc4
Merge pull request #224 from akohlmey/get-vars
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provide an accessor for names of LAMMPS variables
2016-10-19 08:36:52 -06:00
efc7b23bd8
Merge pull request #216 from akohlmey/user-nc-dump
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USER-NC-DUMP package
2016-10-19 08:33:59 -06:00
566effc9c9
account for new fix halt properly in PDF and online docs
2016-10-19 09:08:20 -04:00
86f5b51133
recognize any word starting with FP as FPRIME style table
2016-10-19 09:05:25 -04:00
ccca642b3a
fix typo
2016-10-19 08:08:52 -04:00
019bc0ba0b
fix typos in Makefile.lammps for NetCDF support
2016-10-19 07:39:03 -04:00
7b7cb297e6
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett. also add support for write_data.
2016-10-18 22:26:47 -04:00
5a6dea7a22
Merge branch 'master' into user-nc-dump
2016-10-18 15:36:18 -04:00
27796b431e
avoid distracting error output
2016-10-18 15:32:20 -04:00
2106dce2b3
new fix halt command, other sundry small bug fixes
2016-10-18 13:11:40 -06:00
6e54443d8c
make plain nc dump style a compile time option as well
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according to the package author, lars pastewka, some machines
may have only parallel netcdf and not the serial netcdf installed.
hence both netcdf dump styles neet to be optional depending on
the compile time setting in lib/netcdf/Makefile.lammps
The makefile has been set up to auto-detect the necessary flags
for most regular and correct installations.
2016-10-18 15:11:22 -04:00
2b47fa6653
update Makefile.lammps and add README according to suggestions by lars pastewka
2016-10-18 15:05:30 -04:00
713b2af067
Merge pull request #221 from akohlmey/collected-bugfixes
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Collected bugfixes and small changes
2016-10-18 12:58:25 -06:00
ae77664bdd
forgot to include USER-NC-DUMP in PACKUSER variable
2016-10-18 14:45:25 -04:00
4502d3276b
updated Makefile.lammps for NetCDF support based on suggestions from lars pastewka
2016-10-18 14:45:06 -04:00
a752966eef
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected-bugfixes
2016-10-18 14:07:05 -04:00
1f7693faf2
fix typo
2016-10-18 14:06:43 -04:00
2c5ea9fc61
reapply changes to the timer class that got lost somehow
2016-10-18 14:05:08 -04:00
3e88fb5355
Merge branch 'master' into collected-bugfixes
2016-10-18 13:54:15 -04:00
6eadd45c45
Merge branch 'halt2'
2016-10-18 11:16:44 -06:00
003581c6a8
final changes to fix halt
2016-10-18 11:16:28 -06:00
1f1c87235a
add support for "error continue" option, which resets the timer timeout setting after a soft exit
2016-10-18 12:21:27 -04:00
394c3bb504
add Timer::reset_timeout() API, that allows restoring the previous timeout setting after a forced timeout
2016-10-18 12:20:49 -04:00
954d536826
added bondmax method to fix halt
2016-10-18 09:27:01 -06:00
c5513c4f75
provide an accessor for names of LAMMPS variables
2016-10-17 19:56:18 -04:00
e4ff8128f1
fix typo
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(cherry picked from commit c65fb0e311
2016-10-16 12:29:53 -04:00
e7825ba21a
import fix halt prototype code with corrections for soft exit
2016-10-15 07:30:07 -04:00
e77e1f6b8e
replace complex solution to implement a soft exit with simpler one
2016-10-14 19:40:51 -04:00
909ec2c096
remove unused class members
2016-10-14 12:04:32 -04:00
f67975fd8a
apply proper initialization and remove redundant variable declaration
2016-10-14 07:37:06 -04:00
deceb9d5c6
remove assignment without effect
2016-10-14 07:31:52 -04:00
c9c66ca0bd
replace unsafe code
2016-10-14 07:28:25 -04:00
d07703efff
re-apply bugfix from two years ago
2016-10-14 07:27:40 -04:00
411ecca8df
plug memory leak
2016-10-14 07:27:14 -04:00
d11363c7eb
Merge pull request #220 from rbberger/fix-doc-makefile
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Allow building non-html doc targets without Python3 and virtualenv
2016-10-13 17:00:23 -06:00
5aefb2a882
Merge pull request #219 from akohlmey/python-no-double-load
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do not require the LAMMPS shared library when loading the python wrapper from inside LAMMPS
2016-10-13 16:58:35 -06:00
40f2310a2a
Merge pull request #218 from timattox/USER-DPD_fix_rx_init_bugfix
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USER-DPD fix_rx initialization bugfix
2016-10-13 16:56:19 -06:00
2c8a7a318a
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
2016-10-13 16:55:53 -06:00
95cca1bd9f
Allow building other targets without Python3 and virtualenv
2016-10-13 11:40:44 -04:00
0b426dadc1
do not require the LAMMPS shared library when loading the python wrapper from inside LAMMPS
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Thanks to Giacomo Fiorin for figuring this out with NAMD/Colvars.
This requires linking with -Xlinker -export-dynamic or equivalent,
which is the default when using python-config to provide linker flags.
We will fall back to loading the DSO in case the initial load fails.
2016-10-12 18:36:38 -04:00
fcb5271026
USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx
2016-10-12 15:56:45 -04:00
