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
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
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
4958e114ba
USER-DPD bugfix: Properly initialize the local temperature averaging array.
2016-10-12 15:46:46 -04:00
63e71cd45b
patch to add DPD-VV
2016-10-12 07:35:47 -06:00
4a5d9eaae2
Merge pull request #217 from akohlmey/small-fixes
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Collected small changes and bugfixes
2016-10-12 07:32:08 -06:00
4e3a55047f
Merge pull request #215 from timattox/USER-DPD_bugfix_for_dtsqrt
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USER-DPD Bugfix: reset_dt() is not called when I thought it should be called.
2016-10-12 07:30:10 -06:00
f8a26dd158
update Timer::force_timeout() to trigger at next loop iteration
2016-10-12 07:26:03 -04:00
c24bf512f3
update #include statements for system includes
2016-10-12 00:00:53 -04:00
6b4ab0a390
update .gitignore
2016-10-12 00:00:21 -04:00
adc98e07df
whitespace cleanup in USER-DPD
2016-10-11 23:58:36 -04:00
39a22039e9
correct broken link
2016-10-11 23:57:40 -04:00
b75860048b
updates for recent changes to the manual
2016-10-11 23:50:45 -04:00
0eb7fbf34d
tweaks to new USER-DPD docs
2016-10-11 15:43:59 -06:00
2f07a627a2
Forgot to remove my call to reset_dt()
2016-10-11 16:30:41 -04:00
559637f4bc
USER-DPD Bugfix: reset_dt() is not called when I thought it should be called.
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Move the calculation of dtsqrt inside FixShardlow::initial_integrate()
2016-10-11 16:11:29 -04:00
fbf7df14b5
Merge pull request #212 from timattox/USER-DPD_fix_eos_atom_style_checks
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USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
2016-10-11 13:40:00 -06:00
6f1162927a
Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD
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USER-DPD: add support for using VV with DPD
2016-10-11 13:39:25 -06:00
803dc57bfa
Merge pull request #214 from akohlmey/make-no-lib-no-mpiio
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make no-lib should also remove MPIIO and USER-LB packages
2016-10-11 12:42:53 -06:00
3e8e2911cc
Merge pull request #213 from akohlmey/improper-virial-bugfixes
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Improper virial bugfixes
2016-10-11 12:42:08 -06:00
04f5eadcf1
added LAST option to dump_modify thresh, more restart info printed out to screen
2016-10-11 12:39:52 -06:00
b00b40bccd
make no-lib should also remove MPIIO and USER-LB packages
2016-10-11 08:03:59 -04:00
ef079ae4eb
bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
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this closes #56
2016-10-10 23:56:36 -04:00
bb0bfd508b
Merge branch 'master' into improper-virial-bugfixes
2016-10-10 23:55:36 -04:00
e70d530c46
Merge pull request #203 from rbberger/txt2rst-external-link-fix
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txt2rst external link fix
2016-10-10 13:59:27 -06:00
ed8cc82713
Merge pull request #211 from akohlmey/add-respa-to-fix-flow-gauss
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Add respa support to fix flow/gauss
2016-10-10 13:59:01 -06:00
27dac02466
Merge pull request #209 from akohlmey/static-double-deallocation-workaround
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workaround for double free issue when using USER-COLVARS with with lammps python wrapper and python package
2016-10-10 13:58:16 -06:00
467bcad0a0
Merge pull request #204 from rbberger/fix-user-omp
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Migrate changes from GRANULAR to USER-OMP
2016-10-10 13:57:37 -06:00
a2b0840064
USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
2016-10-10 13:40:33 -04:00
144e6a8091
whitespace cleanup
2016-10-10 09:40:09 -04:00
72ac073412
edited documentation
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(cherry picked from commit eff14c74b0
2016-10-10 09:38:54 -04:00
49c45ab03b
edited documentation
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(cherry picked from commit fd560889c3
2016-10-10 09:38:53 -04:00
c2cd439944
first draft of documentation for respa
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(cherry picked from commit d7dcbcfbd9
2016-10-10 09:38:53 -04:00
e96ebb29bc
adjusted default respa level to be outermost
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(cherry picked from commit 7fc4d46a41
2016-10-10 09:38:53 -04:00
3ce178d43f
now understand how respa works in lammps
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(cherry picked from commit c829027e83
2016-10-10 09:38:52 -04:00
23781d6ec9
added respa to fix_flow_gauss, not fully understood yet
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(cherry picked from commit 8d9737b04d
2016-10-10 09:38:52 -04:00
fca6d721c0
completed synchronization with non-threaded version
2016-10-10 09:16:21 -04:00
dd192ca7ea
whitespace cleanup
2016-10-10 09:15:42 -04:00
683689c808
revert to previous style conventions for size_t constants
2016-10-08 11:00:23 -04:00
