[ase-users] reinstalling ASE3, errors during retest (Sharon H Chou)

John Kitchin jkitchin at andrew.cmu.edu
Sun Feb 6 22:45:58 CET 2011 

 these errors may not have any effect on you. they are current bugs in the
svn (or they were when you downloaded the repository).

this is the only one relevant to jacapo/dacapo and it may just be that you
haven't put dacapo.run on your path somewhere.

==========
ERROR: jacapo.py (ScriptTestCase)
------------------------------
>
> ----------------------------------------
> Traceback (most recent call last):
>  File "/home/mystic-architect/ase/ase/test/__init__.py", line 48, in
> testfile
>    execfile(self.filename, {'display': self.display})
>  File "/home/mystic-architect/ase/ase/test/jacapo.py", line 39, in
> <module>
>    print atoms.get_potential_energy()
>  File "/home/mystic-architect/ase/ase/atoms.py", line 529, in
> get_potential_energy
>    return self._calc.get_potential_energy(self)
>  File "/home/mystic-architect/ase/ase/calculators/jacapo/jacapo.py",
> line 2273, in get_potential_energy
>    self.calculate()
>  File "/home/mystic-architect/ase/ase/calculators/jacapo/jacapo.py",
> line 2784, in calculate
>    f = open(txt, 'r')
> IOError: [Errno 2] No such file or directory: 'Jacapo-test.txt'
>





On Sun, Feb 6, 2011 at 6:00 AM, <ase-users-request at listserv.fysik.dtu.dk>wrote:

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>   1.  reinstalling ASE3, errors during retest (Sharon H Chou)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 05 Feb 2011 13:54:03 -0800
> From: Sharon H Chou <cnorahs at stanford.edu>
> Subject: [ase-users]  reinstalling ASE3, errors during retest
> To: ase-users at listserv.fysik.dtu.dk
> Message-ID: <1296942843.2012.9.camel at mystic-architect-desktop>
> Content-Type: text/plain; charset="UTF-8"
>
> Thank you in advance for helping me debug!
>
> I reinstalled ASE3 per directions in the link below
> https://wiki.fysik.dtu.dk/ase/download.html#download-and-install
>
> If I unintentionally installed ASE2 when I was trying to install dacapo
> earlier, then there might be code conflicts? When I ran the test suite,
> I got 4 errors, extracted from testase.log:
>
> Ag-Cu100.py (ScriptTestCase) ... ERROR
> [ok statements]
> jacapo.py (ScriptTestCase) ... /usr/local/bin/dacapo.run
> ERROR
> [ok statements]
> neb.py (ScriptTestCase) ... ERROR
> [ok statements]
> COCu111.py (ScriptTestCase) ... ERROR
>
> ======================================================================
> ERROR: Ag-Cu100.py (ScriptTestCase)
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>  File "/home/mystic-architect/ase/ase/test/__init__.py", line 48, in
> testfile
>    execfile(self.filename, {'display': self.display})
>  File "/home/mystic-architect/ase/ase/test/Ag-Cu100.py", line 45, in
> <module>
>    neb.interpolate()
>  File "/home/mystic-architect/ase/ase/neb.py", line 27, in interpolate
>    self.images[i].get_calculator().set_atoms(self.images[i])
> AttributeError: EMT instance has no attribute 'set_atoms'
>
> ======================================================================
> ERROR: jacapo.py (ScriptTestCase)
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>  File "/home/mystic-architect/ase/ase/test/__init__.py", line 48, in
> testfile
>    execfile(self.filename, {'display': self.display})
>  File "/home/mystic-architect/ase/ase/test/jacapo.py", line 39, in
> <module>
>    print atoms.get_potential_energy()
>  File "/home/mystic-architect/ase/ase/atoms.py", line 529, in
> get_potential_energy
>    return self._calc.get_potential_energy(self)
>  File "/home/mystic-architect/ase/ase/calculators/jacapo/jacapo.py",
> line 2273, in get_potential_energy
>    self.calculate()
>  File "/home/mystic-architect/ase/ase/calculators/jacapo/jacapo.py",
> line 2784, in calculate
>    f = open(txt, 'r')
> IOError: [Errno 2] No such file or directory: 'Jacapo-test.txt'
>
> ======================================================================
> ERROR: neb.py (ScriptTestCase)
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>  File "/home/mystic-architect/ase/ase/test/__init__.py", line 48, in
> testfile
>    execfile(self.filename, {'display': self.display})
>  File "/home/mystic-architect/ase/ase/test/neb.py", line 12, in
> <module>
>    neb.interpolate()
>  File "/home/mystic-architect/ase/ase/neb.py", line 27, in interpolate
>    self.images[i].get_calculator().set_atoms(self.images[i])
> AttributeError: 'NoneType' object has no attribute 'set_atoms'
>
> ======================================================================
> ERROR: COCu111.py (ScriptTestCase)
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>  File "/home/mystic-architect/ase/ase/test/__init__.py", line 48, in
> testfile
>    execfile(self.filename, {'display': self.display})
>  File "/home/mystic-architect/ase/ase/test/COCu111.py", line 61, in
> <module>
>    neb.interpolate()
>  File "/home/mystic-architect/ase/ase/neb.py", line 27, in interpolate
>    self.images[i].get_calculator().set_atoms(self.images[i])
> AttributeError: EMT instance has no attribute 'set_atoms'
>
> ----------------------------------------------------------------------
> Ran 50 tests in 21.663s
>
> FAILED (errors=4)
>
>
>
> ------------------------------
>
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> End of ase-users Digest, Vol 32, Issue 3
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