[ase-users] reinstalling ASE3, errors during retest

[Sharon H Chou]

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)