W. Trevor King [Tue, 2 Nov 2010 19:03:43 +0000 (15:03 -0400)]
Add simple setup.py for installing pysawsim.
W. Trevor King [Tue, 2 Nov 2010 18:20:04 +0000 (14:20 -0400)]
Use `rm -rf` instead of `rmdir` for `make clean`.
This avoids "No such file or directory" errors if you run `make clean`
without having build the to-be-cleaned directories.
W. Trevor King [Tue, 2 Nov 2010 18:18:46 +0000 (14:18 -0400)]
Create new phony Makefile targets all_doc and all_bin.
W. Trevor King [Mon, 1 Nov 2010 14:59:01 +0000 (10:59 -0400)]
Fix : -> :: (rst markup) in README; document setupools/distrubute fork.
W. Trevor King [Wed, 27 Oct 2010 19:54:56 +0000 (15:54 -0400)]
Python FAQ GIL link should point to GIL blurb, not GIL TOC entry.
W. Trevor King [Wed, 27 Oct 2010 19:19:35 +0000 (15:19 -0400)]
Merge remote branch 'borg/master'
W. Trevor King [Wed, 27 Oct 2010 19:19:50 +0000 (12:19 -0700)]
-m/--manager now defaults to auto-select.
W. Trevor King [Wed, 27 Oct 2010 19:10:58 +0000 (12:10 -0700)]
Add ability to import a default manager with get_manager().
W. Trevor King [Wed, 27 Oct 2010 17:28:51 +0000 (10:28 -0700)]
pysawsim/parameter_error.py should not be executable.
W. Trevor King [Wed, 27 Oct 2010 16:21:49 +0000 (09:21 -0700)]
Add support for nosetests multiprocessing plugin.
See
python-nose/doc/doc_tests/test_multiprocess/multiprocess.rst
for an explanation of the plugin and its peculiarities.
On a 16-core SMP machine, the test suite now runs with:
Ran 27 tests in 58.077s
vs the old:
Ran 23 tests in 69.325s
The extra tests are repeats, probably having to do with a
split-vs-share issue that I haven't tracked down yet. The tests could
be faster still if we used the subproc manager by default for Python
>= 2.6. I'll do that next.
W. Trevor King [Wed, 27 Oct 2010 15:17:29 +0000 (11:17 -0400)]
Convert tabs to spaces in pre-commit-pysawsim-check.
W. Trevor King [Wed, 27 Oct 2010 15:07:08 +0000 (08:07 -0700)]
Use single-quote delimited strings when possssible.
W. Trevor King [Wed, 27 Oct 2010 15:01:59 +0000 (08:01 -0700)]
HistogramMatcher should not plot residual comparisons by default.
W. Trevor King [Wed, 27 Oct 2010 14:59:40 +0000 (07:59 -0700)]
Added bin/sawsim_param_error.py and pysawsim/parameter_error.py
W. Trevor King [Wed, 27 Oct 2010 00:35:24 +0000 (20:35 -0400)]
Assorted minor cleanups to pysawsim/parameter_scan.py.
W. Trevor King [Tue, 26 Oct 2010 22:00:26 +0000 (18:00 -0400)]
Remove some more velocity-specific cruft from pysawsim/parameter_scan.py.
W. Trevor King [Tue, 26 Oct 2010 21:23:58 +0000 (17:23 -0400)]
parameter_scan.py no longer needs to import anything from the .manager submod.
W. Trevor King [Sun, 24 Oct 2010 14:19:30 +0000 (10:19 -0400)]
Print the CommandError of failed sawsim executions.
W. Trevor King [Sun, 24 Oct 2010 14:16:42 +0000 (10:16 -0400)]
Save CommandError in failed InvokeJobs.
W. Trevor King [Sun, 24 Oct 2010 14:15:58 +0000 (10:15 -0400)]
Add pysawsim.invoke.CommandError.__repr__() method and doctest.
W. Trevor King [Sun, 24 Oct 2010 14:04:24 +0000 (10:04 -0400)]
Make pysawsim.invoke.CommandError picklable, and add doctest proof.
W. Trevor King [Sun, 24 Oct 2010 13:47:53 +0000 (09:47 -0400)]
Fix cache shuffling (random.shuffle() shuffles in place, returns None).
W. Trevor King [Sun, 24 Oct 2010 13:45:02 +0000 (09:45 -0400)]
Move __version__ import from sawsim_histogram to sawsim (for caching).
W. Trevor King [Sat, 23 Oct 2010 17:57:16 +0000 (13:57 -0400)]
Start fleshing out "Related work" section in the manual.
To facilitate this, I've added the following new keys to sawsim.bib:
jollymore09, kellermayer97, king10, marszalek98, oberhauser98, rief97a
I also renamed the old rief97 -> rief97b to avoid confusion with rief97a.
Also, run a second bibtex/pdflatex pass on compilation to handle a
single layer of cross referencing in the `note` field.
W. Trevor King [Sat, 23 Oct 2010 15:40:19 +0000 (11:40 -0400)]
Fix some long URLs that had been wrapped by pybtex.
W. Trevor King [Sat, 23 Oct 2010 14:48:16 +0000 (10:48 -0400)]
Update the README with more information about the pysawsim wrappers.
W. Trevor King [Sat, 23 Oct 2010 14:03:48 +0000 (10:03 -0400)]
Add namedtuple definition from Python 2.6's collections.py as _collections.py
W. Trevor King [Sat, 23 Oct 2010 13:31:47 +0000 (09:31 -0400)]
Move `import with_statement` from sawsim_histogram to sawsim.
W. Trevor King [Sat, 23 Oct 2010 13:10:02 +0000 (09:10 -0400)]
Replace EXAMPLE_HISTOGRAM_FILE_CONTENTS histograms with N=400 examples.
W. Trevor King [Sat, 23 Oct 2010 12:38:04 +0000 (08:38 -0400)]
Add epilogs to each OptionParser in pysawsim.
W. Trevor King [Sat, 23 Oct 2010 11:42:02 +0000 (07:42 -0400)]
Move sawsim running into a new pysawsim.sawsim.SawsimRunner class.
W. Trevor King [Thu, 21 Oct 2010 01:38:43 +0000 (18:38 -0700)]
Add 'mpi' to pysawsim.manager.MANAGERS.
W. Trevor King [Thu, 21 Oct 2010 01:36:25 +0000 (18:36 -0700)]
Relax command-not-found doctest messages.
W. Trevor King [Thu, 21 Oct 2010 01:31:54 +0000 (18:31 -0700)]
Merge branch 'master' of physics.drexel.edu/~wking/code/git/sawsim
W. Trevor King [Thu, 21 Oct 2010 01:29:25 +0000 (18:29 -0700)]
Fix dropped receive during ThreadManager._spawn_jobs.
W. Trevor King [Wed, 20 Oct 2010 23:48:32 +0000 (19:48 -0400)]
Add autogenerated .be/id-cache to .gitignore.
W. Trevor King [Wed, 20 Oct 2010 23:42:00 +0000 (19:42 -0400)]
Merge branch 'master' of ssh://wking@einstein/~/public_html/code/git/sawsim
W. Trevor King [Wed, 20 Oct 2010 23:35:55 +0000 (19:35 -0400)]
Upgrade .be bug cache to Bugs Everywhere Directory v1.4.
W. Trevor King [Wed, 20 Oct 2010 23:20:14 +0000 (19:20 -0400)]
Disable pysawsim.manager.subproc is multiprocessing is missing.
W. Trevor King [Wed, 20 Oct 2010 23:09:40 +0000 (19:09 -0400)]
Work around namedtuple import for Pythons < 2.6.
W. Trevor King [Wed, 20 Oct 2010 19:57:45 +0000 (15:57 -0400)]
Also cleanup local mpd if the pysawsim nosetests fail.
W. Trevor King [Wed, 20 Oct 2010 19:49:02 +0000 (15:49 -0400)]
Add CC, CFLAGS, and LDFLAGS to the Makefile for easy customization.
W. Trevor King [Wed, 20 Oct 2010 19:23:16 +0000 (15:23 -0400)]
Work around missing MPD with a more elaborate pysawsim nosetest hook.
W. Trevor King [Wed, 20 Oct 2010 17:57:28 +0000 (13:57 -0400)]
Kill off worker-node implementations of master code.
W. Trevor King [Wed, 20 Oct 2010 17:34:48 +0000 (13:34 -0400)]
Add pysawsim.manager.mpi with an mpi4py-based manager.
Test with:
mpdboot -1 -n 1 -f <(hostname)
mpiexec -n 5 nosetests --with-doctest --doctest-tests pysawsim/manager/mpi.py
mpdallexit
I still need to find a way to turn off the doctests when mpi4py is
installed, but the tests are not being run from an `mpiexec`ed
environment.
W. Trevor King [Wed, 20 Oct 2010 11:41:48 +0000 (07:41 -0400)]
Add link to Python wiki's parallel processing page.
W. Trevor King [Wed, 20 Oct 2010 11:30:45 +0000 (07:30 -0400)]
Adjust pysawsim.manager.pbs to skip most doctests if pbs mod is missing.
W. Trevor King [Wed, 20 Oct 2010 10:42:14 +0000 (06:42 -0400)]
Remove execute permission from pysawsim/manager/pbs.py.
W. Trevor King [Wed, 20 Oct 2010 10:38:36 +0000 (06:38 -0400)]
Add pysawsim.manager.subproc using subprocessing.
W. Trevor King [Wed, 20 Oct 2010 10:08:53 +0000 (06:08 -0400)]
Add pysawsim.sawsim.main() and bin/sawsim_hist.py calling it.
Also fix a number of bugs turned up by trial calls to the new
sawsim_hist.py.
W. Trevor King [Wed, 20 Oct 2010 10:05:51 +0000 (06:05 -0400)]
Add Histogram.to_stream() and .headings.
W. Trevor King [Wed, 20 Oct 2010 09:53:17 +0000 (05:53 -0400)]
Fix 'intil_state' -> 'initial_state' typo in pysawsim.sawsim.Event.
W. Trevor King [Wed, 20 Oct 2010 09:51:50 +0000 (05:51 -0400)]
Add Histogram.calculate_bin_edges().
W. Trevor King [Wed, 20 Oct 2010 09:25:50 +0000 (05:25 -0400)]
Reduce ThreadManager default worker_thread to 2.
W. Trevor King [Wed, 20 Oct 2010 08:04:59 +0000 (04:04 -0400)]
Add --sawsim option to velocity_dependant_scan.main().
W. Trevor King [Wed, 20 Oct 2010 08:00:52 +0000 (04:00 -0400)]
Allow Job status logging when .status is an Exception.
W. Trevor King [Wed, 20 Oct 2010 07:57:15 +0000 (03:57 -0400)]
Allow Job.__str__() to work when .id == None.
W. Trevor King [Wed, 20 Oct 2010 07:51:29 +0000 (03:51 -0400)]
Teardown manager after use in velocity_dependant_scan.main().
W. Trevor King [Wed, 20 Oct 2010 07:30:27 +0000 (03:30 -0400)]
Add --clean-cache option to velocity_dependant_scan.main().
W. Trevor King [Wed, 20 Oct 2010 07:21:41 +0000 (03:21 -0400)]
No need for `if __name__ == '__main__'` in velocity_dependant_scan.
bin/vel_dep_scan.py provides access to velocity_dependant_scan.main().
W. Trevor King [Wed, 20 Oct 2010 07:19:01 +0000 (03:19 -0400)]
Rearrange velocity_dependant_scan.main() to group residual-related options together.
W. Trevor King [Wed, 20 Oct 2010 07:16:11 +0000 (03:16 -0400)]
Pass velocity_dependant_scan.main() --manager through to SawsimHistogram.
W. Trevor King [Wed, 20 Oct 2010 07:10:51 +0000 (03:10 -0400)]
Reposition matplotlib.use() call in velocity_dependant_scan.py.
This fixes:
.../matplotlib/__init__.py:833: UserWarning:
This call to matplotlib.use() has no effect because the the backend
has already been chosen; matplotlib.use() must be called *before*
pylab, matplotlib.pyplot, or matplotlib.backends is imported for the
first time.
W. Trevor King [Wed, 20 Oct 2010 07:09:24 +0000 (03:09 -0400)]
Fix sawsim_histogram imports in velocity_dependant_scan.py.
W. Trevor King [Wed, 20 Oct 2010 07:06:05 +0000 (03:06 -0400)]
Add bin/vel_dep_scan.py calling pysawsim.velocity_dependant_scan.main().
W. Trevor King [Wed, 20 Oct 2010 07:05:18 +0000 (03:05 -0400)]
Add --manager option to velocity_dependant_scan.py.
W. Trevor King [Wed, 20 Oct 2010 06:49:17 +0000 (02:49 -0400)]
Add pysawsim.manager.SUBMODS and .IsSubclass and .get_manager.
IsSubclass is from my hooke.util.pluggable module. get_manager() is
based on hooke.util.pluggable.submods() and .construct_odict().
.. _hooke: http://code.google.com/p/hooke/
W. Trevor King [Wed, 20 Oct 2010 01:27:12 +0000 (21:27 -0400)]
Transition more of the pysawsim framework into Python.
W. Trevor King [Wed, 20 Oct 2010 00:55:27 +0000 (20:55 -0400)]
Add pysawsim.sawsim module.
W. Trevor King [Tue, 19 Oct 2010 23:02:19 +0000 (19:02 -0400)]
Move 'qwait' to pysawsim.manager.pbs and add the rest of PBSManager.
W. Trevor King [Tue, 19 Oct 2010 20:43:26 +0000 (16:43 -0400)]
Fix a few deadlock errors in pysawsim.manager.thread.
W. Trevor King [Tue, 19 Oct 2010 14:16:50 +0000 (10:16 -0400)]
Move Histogram class from fit_force_histogram to new pysawsim.histogram module.
W. Trevor King [Tue, 19 Oct 2010 13:04:07 +0000 (09:04 -0400)]
JobManager.async_invoke() should accept Job instances.
It used to attempt to construct them on its own, but with multiple
subclasses (e.g. InvokeJob), that becomes too difficult.
W. Trevor King [Tue, 19 Oct 2010 12:42:54 +0000 (08:42 -0400)]
Add pysawsim.manager and pysawsim.manager.thread for running asynchronous jobs.
Also:
* simplify .gitignore and add *.pyc.
* add log() and __version__ to pysawsim.
* fix exception handling in pysawsim.invoke.invoke().
W. Trevor King [Mon, 18 Oct 2010 21:18:21 +0000 (17:18 -0400)]
Add pysawsim/__init__.py and break invoke out into its own module.
W. Trevor King [Mon, 18 Oct 2010 21:03:51 +0000 (17:03 -0400)]
Add nosetests line to misc/hooks/REAMDE for pre-commit hook.
W. Trevor King [Mon, 18 Oct 2010 20:54:07 +0000 (16:54 -0400)]
Introduce pysawsim in the README and add fit_force_histograms.py & friends.
W. Trevor King [Mon, 18 Oct 2010 20:39:50 +0000 (16:39 -0400)]
Document suggested Git hooks.
`pre-commit-diff-check` is the current stock pre-commit.sample that
`git init` installs.
W. Trevor King [Mon, 18 Oct 2010 19:55:23 +0000 (15:55 -0400)]
"% pop. per s" -> "%% pop. per s" in printf() for k_model_utils.
W. Trevor King [Mon, 18 Oct 2010 19:50:23 +0000 (15:50 -0400)]
Add prelimiary check_* code for each *.h file in sawsim.nw.
W. Trevor King [Mon, 18 Oct 2010 18:00:18 +0000 (14:00 -0400)]
Corrections to sawsim.bib after earlier pybtex run.
Remove extra quotes from around author values
fixed in pybtex revision:
wking@drexel.edu-
20101016180914-98tpuw47ojcl4zsf
Unwrap broken MCarrion-Vazquez macro.
pybtex shouldn't break macros after a '-' character, but it does as
of now.
W. Trevor King [Mon, 18 Oct 2010 13:33:06 +0000 (09:33 -0400)]
Add missing comma between references to tension and rate appendicies.
W. Trevor King [Sun, 17 Oct 2010 21:19:54 +0000 (17:19 -0400)]
Add Tame the BeaST link and von-naming blurbs to README.bibtex.
W. Trevor King [Sat, 16 Oct 2010 16:31:06 +0000 (12:31 -0400)]
Preserve space after \copy macro in sawsim.bib.
W. Trevor King [Sat, 16 Oct 2010 16:28:41 +0000 (12:28 -0400)]
Consolidated ...X macros and abbreviated journal/publisher macros in sawsim.bib.
W. Trevor King [Sat, 16 Oct 2010 16:10:49 +0000 (12:10 -0400)]
Passed sawsim.bib through pybtex and updated keys in sawsim.nw accordingly.
W. Trevor King [Sat, 16 Oct 2010 15:58:52 +0000 (11:58 -0400)]
Corrections to saswim.bib before reformating with pybtex.
W. Trevor King [Sat, 16 Oct 2010 15:58:25 +0000 (11:58 -0400)]
Moved BibTeX comments from src/sawsim.bib to README.bibtex.
W. Trevor King [Thu, 14 Oct 2010 13:58:59 +0000 (09:58 -0400)]
Add examples/Marszalek_Fernandez_1999/titin_intermediate.sh.
W. Trevor King [Thu, 14 Oct 2010 13:48:09 +0000 (09:48 -0400)]
Update copyright/licensing blurbs with newer GPLv3+.
W. Trevor King [Thu, 14 Oct 2010 13:26:42 +0000 (09:26 -0400)]
Added README.git to point Git newbies towards good documentation.
W. Trevor King [Tue, 13 Oct 2009 11:28:59 +0000 (07:28 -0400)]
Added inverse piston comments + whitespace in tension_balance()
W. Trevor King [Fri, 25 Sep 2009 10:52:27 +0000 (06:52 -0400)]
Fixed mispelled 'sec.transtion_rate' reference
W. Trevor King [Fri, 25 Sep 2009 10:43:55 +0000 (06:43 -0400)]
Added cased equation to piston tension model description
W. Trevor King [Fri, 25 Sep 2009 10:30:19 +0000 (06:30 -0400)]
Fixed typo in "Transition rate" section equation
W. Trevor King [Sun, 13 Sep 2009 15:55:50 +0000 (11:55 -0400)]
Bumped to version 0.10.
W. Trevor King [Sun, 13 Sep 2009 15:47:58 +0000 (11:47 -0400)]
Added max dF "-F" option to sawsim.
Also added const_env argument to find_tension(). As I state in a
comment in find_tension(), it should really be a
step_call/new_step/whatever option.
W. Trevor King [Sun, 13 Sep 2009 14:10:18 +0000 (10:10 -0400)]
Added full_chain_stiffness() to handle stiffness with piston tension.
Currently just sets a hardcoded stiffness dx, but that's pretty ugly.
A slightly better solution would be a user-controlled option, but that
is low on my agenda...
W. Trevor King [Sun, 13 Sep 2009 12:13:13 +0000 (08:13 -0400)]
Added piston tension model.
Also typographic cleanup 'assert (' -> 'assert('.
Currently broken: stiffness calculation with the tension model.
W. Trevor King [Fri, 21 Aug 2009 12:57:06 +0000 (08:57 -0400)]
-P option now sets target P_N, not P_1. Bumped to version 0.9.
This cleans up the trouble I had before with
testing/bell_rate/bell_rate.sh 50 1e-6 0.05 1e-3 1e-9 300
where the large number of domains was making P_N much larger than P_1.
This lead to more "ignored double unfoldings", creating a banded
structure in the simulated histogram.
The new '-P sets target P_N' configuration makes it more
straightforward to use -P for it's intended purpose, avoiding "ignored
double unfoldings", without forcing unnecessarily long timesteps once
the population of the limiting state is reduced.
Note that the second purpose of the -P option, avoiding significant
force changes in a single timestep, is either unaffected (for states
with population 1) or improved (for states with population > 1), but
this should perhaps be separately controllable through it's own
"--dF-max" option, or similar...