msmbuilder / msmbuilder-legacy

Legacy release of MSMBuilder
http://msmbuilder.org
GNU General Public License v2.0
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Fix FAH project builder in msmb2.8 branch #290

Closed kyleabeauchamp closed 10 years ago

kyleabeauchamp commented 10 years ago
======================================================================
FAIL: Failure: AssertionError ()
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/kyleb/opt/lib/python2.7/site-packages/nose/loader.py", line 413, in loadTestsFromName
    addr.filename, addr.module)
  File "/home/kyleb/opt/lib/python2.7/site-packages/nose/importer.py", line 47, in importFromPath
    return self.importFromDir(dir_path, fqname)
  File "/home/kyleb/opt/lib/python2.7/site-packages/nose/importer.py", line 94, in importFromDir
    mod = load_module(part_fqname, fh, filename, desc)
  File "/home/kyleb/src/msmbuilder/tests/test_project.py", line 60, in <module>
    test_FahProjectBuilder1()
  File "/home/kyleb/src/msmbuilder/tests/test_project.py", line 55, in test_FahProjectBuilder1
    assert project == project_ref
AssertionError

----------------------------------------------------------------------
Ran 109 tests in 15.116s

FAILED (SKIP=6, failures=1)
kyleabeauchamp commented 10 years ago

The second bug, IMHO, is that the FAH-style builder is allowing trajectories with "gaps":

- converted_from: [./fah_style_data/RUN2/CLONE0/frame0.xtc, ./fah_style_data/RUN2/CLONE0/frame2.xtc]

I believe this was present even before the msmb2.8 branch.

kyleabeauchamp commented 10 years ago

Another (IMHO) bug is that no sorting by clone is happening. IMHO, we should try to preserve the clone order in the project as much as possible.

kyleabeauchamp commented 10 years ago

Another question: do we want the FAH-style loader to read in XTCs that are not of the form frame%d.xtc? Because right now it's just globbing things.

rmcgibbo commented 10 years ago

What is left before we merge 2.8 onto master?

kyleabeauchamp commented 10 years ago

No idea maybe we got them all. On Jan 21, 2014 9:17 PM, "Robert McGibbon" notifications@github.com wrote:

What is left before we merge 2.8 onto master?

— Reply to this email directly or view it on GitHubhttps://github.com/SimTk/msmbuilder/issues/290#issuecomment-32987572 .

rmcgibbo commented 10 years ago

Okay. I opened #292

kyleabeauchamp commented 10 years ago

This is mostly fixed. I'm going to open an new issue for the FAH project globbing stuff.