[ase-users] Windows version does not work

Thu Sep 6 10:51:06 CEST 2012

Hi,

On 09/05/12 21:57, StR wrote:
>
> Dear All:
>
> I am trying to use ASE package.
> However, I encountered that on Windows it does not work properly.
>
> I installed all the packages by following the instruction page
> https://wiki.fysik.dtu.dk/ase/download.html#installation
> The system is Win7-Pro SP1.
> The only difference is that I used the more recent 2.7.2.3 version of Python.
> Here are the files/version I used:
>
> 09/04/2012  01:29 PM        33,239,562 pygtk-all-in-one-2.24.2.win32-py2.7.msi
> 09/04/2012  01:38 PM       500,544,230 Python(x,y)-2.7.2.3.exe
> 09/04/2012  01:27 PM         1,327,104 python-ase-3.6.1.2627.win32.msi
>
> After the installation, I ran testase.bat and received a bunch of errors.
> See the copy of all the output from the test window below.
> The plot and the struture window appeared on the screen.
yes, there are known problems with some file formats on windows:
https://trac.fysik.dtu.dk/projects/ase/ticket/62
Only the errors from fio\netcdf.py and fio\trajectory.py are critical,
nevertheless ASE can be still partly functional.

>
>
> When I subsequently tried to open a .cif file (I tried a few different
> ones downloaded from ICSD website), and an error was reporting (starting from
> the Authors' line), e.g.:
> A programming error has been detected.
>
> C:\Python27\MyStructures\Cu_0_96_Mn_0_04_EntryWithCollCode108390.cif:25:
> Unexpected CIF file entry: "'Trusova, E.F.'"
>
> Here is the traceback:
> Traceback (most recent call last):
>     File "C:\Python27\lib\site-packages\ase\gui\gui.py", line 1106, in open
>       self.images.read(filenames, slice(None), name_to_suffix[filetype])
>     File "C:\Python27\lib\site-packages\ase\gui\images.py", line 157, in read
>       i = read(filename, index,filetype)
>     File "C:\Python27\lib\site-packages\ase\io\__init__.py", line 200, in read
>       return read_cif(filename, index)
>     File "C:\Python27\lib\site-packages\ase\io\cif.py", line 276, in read_cif
>       blocks = parse_cif(fileobj)
>     File "C:\Python27\lib\site-packages\ase\io\cif.py", line 185, in parse_cif
>       blocks.append(parse_block(fileobj, line))
>     File "C:\Python27\lib\site-packages\ase\io\cif.py", line 167, in parse_block
>       tags = parse_items(fileobj, line)
>     File "C:\Python27\lib\site-packages\ase\io\cif.py", line 158, in parse_items
>       fileobj.name, get_lineno(fileobj), line))
> ValueError:
> C:\Python27\MyStructures\Cu_0_96_Mn_0_04_EntryWithCollCode108390.cif
> :25: Unexpected CIF file entry: "'Trusova, E.F.'"
>
>
> Please advise if the "ERROR"s found by the test script are critical,
> and also how I can overcome the error with .cif file.
Can you verify if the cif file opens correctly on Linux, or just attach it?
>
> Best regards,
>
> StR
>
> PS.
> I was trying to find how I can post the bug report to the wiki (or actually
> comment on the existing Ticket #62, as my problem is continuation and extension
> of that (I think).
> While there is a great wiki page informing about everything, and advising
> to submit bug reports, it does not tell how to get access to submit bug
> ticket comments or bug reports.
you need to become a developer in order to get direct access to the bug 
system.

Best regards,

Marcin

>
> Screen capture for the errors produced by testase.bat:
>
> python 2.7.2 MSC v.1500 32 bit (Intel) 32bit WindowsPE on Windows x86
> Ag-Cu100.py (ScriptTestCase) ... ok
> CO2_Au111.py (ScriptTestCase) ... ok
> COCu111_2.py (ScriptTestCase) ... ok
> ag.py (ScriptTestCase) ... ok
> atom.py (ScriptTestCase) ... ok
> bader.py (ScriptTestCase) ... ok
> basin.py (ScriptTestCase) ... ERROR
> build.py (ScriptTestCase) ... ok
> center.py (ScriptTestCase) ... ok
> cmdline.py (ScriptTestCase) ... ok
> com.py (ScriptTestCase) ... ok
> constr_setpos.py (ScriptTestCase) ... ok
> coverage.py (ScriptTestCase) ... ok
> crystal.py (ScriptTestCase) ... ok
> dependency_gtk.py (ScriptTestCase) ... ok
> dependency_matplotlib.py (ScriptTestCase) ... ok
> dihedralconstraint.py (ScriptTestCase) ... ok
> dimer.py (ScriptTestCase) ... ok
> dimer_method.py (ScriptTestCase) ... ok
> distmom.py (ScriptTestCase) ... ok
> emt.py (ScriptTestCase) ... ok
> emt1.py (ScriptTestCase) ... ok
> emt2.py (ScriptTestCase) ... ok
> example.py (ScriptTestCase) ... ok
> geometry.py (ScriptTestCase) ... ok
> h2.py (ScriptTestCase) ... ok
> hcp.py (ScriptTestCase) ... ERROR
> maxwellboltzmann.py (ScriptTestCase) ... ok
> md.py (ScriptTestCase) ... ok
> n2.py (ScriptTestCase) ... ok
> neb.py (ScriptTestCase) ... ok
> neighbor.py (ScriptTestCase) ... ok
> noncollinear.py (ScriptTestCase) ... ok
> properties.py (ScriptTestCase) ... ok
> pull.py (ScriptTestCase) ... ok
> repeat_FixAtoms.py (ScriptTestCase) ... ok
> replay.py (ScriptTestCase) ... ok
> rotate.py (ScriptTestCase) ... ok
> rotate_euler.py (ScriptTestCase) ... ok
> scaled_positions.py (ScriptTestCase) ... ok
> stm.py (ScriptTestCase) ... ok
> strain.py (ScriptTestCase) ... ok
> strain_emt.py (ScriptTestCase) ... ok
> things.py (ScriptTestCase) ... ok
> unitcellfilter.py (ScriptTestCase) ... ok
> vacancy.py (ScriptTestCase) ... ok
> verlet.py (ScriptTestCase) ... ok
> vib.py (ScriptTestCase) ... ok
> vtk_data.py (ScriptTestCase) ... ERROR
> vtk_pipeline.py (ScriptTestCase) ... ok
> abinit\abinit_cmdline.py (ScriptTestCase) ... ok
> castep\castep_interface.py (ScriptTestCase) ... which: no castep in
> (C:\Python27
> \lib\site-packages\gtk-2.0\runtime\bin;C:\Python27\Lib\site-packages\PyQt4;C:\us
> r\local\wbin\;C:\Program Files\MiKTeX
> 2.9\miktex\bin;C:\windows\system32;C:\wind
> ows;C:\windows\System32\Wbem;C:\windows\System32\WindowsPowerShell\v1.0\;C:\Prog
> ram Files\Common Files\Roxio Shared\10.0\DLLShared\;C:\Program Files\Common
> File
> s\Roxio Shared\DLLShared\;C:\Program Files\Softex\OmniPass;C:\Program
> Files\Fuji
> tsu\FJFP\;C:\Program Files\WinSCP\;C:\Program Files\PuTTY;C:\Program
> Files\Samsu
> ng\Samsung PC Studio 3\;C:\Program Files\Symantec\pcAnywhere\;C:\Program
> Files\Q
> uickTime\QTSystem\;C:\Program Files\Quest Software\vWorkspace
> Client\pntsc.exe;C
> :\Python27;C:\Python27\DLLs;C:\Python27\Scripts;C:\Python27\Lib\site-packages\vt
> k;C:\Python27\gnuplot\binary;C:\Program Files\pythonxy\SciTE-3.1.0;C:\Program
> Fi
> les\pythonxy\console;C:\MinGW32-xy\bin)
> ok
> cmr\ase_rw.py (ScriptTestCase) ... ok
> cmr\cmr_rw.py (ScriptTestCase) ... ok
> cmr\reactions.py (ScriptTestCase) ... ok
> cmr\reactions_run.py (ScriptTestCase) ... ok
> cmr\reactions_test.py (ScriptTestCase) ... ok
> cmr\reactions_xsimple.py (ScriptTestCase) ... ok
> cmr\rw.py (ScriptTestCase) ... ok
> elk\elk_cmdline.py (ScriptTestCase) ... ok
> fio\abinit.py (ScriptTestCase) ... ok
> fio\info.py (ScriptTestCase) ... ok
> fio\magmom.py (ScriptTestCase) ... ok
> fio\netcdf.py (ScriptTestCase) ... ERROR
> fio\oi.py (ScriptTestCase) ... FAIL
> fio\oldtraj.py (ScriptTestCase) ... ok
> fio\trajectory.py (ScriptTestCase) ... ERROR
> fio\v_sim.py (ScriptTestCase) ... ok
> fleur\fleur_cmdline.py (ScriptTestCase) ... ok
> jacapo\jacapo.py (ScriptTestCase) ... ok
> nwchem\nwchem_cmdline.py (ScriptTestCase) ... ok
> vasp\vasp_Al_volrelax.py (ScriptTestCase) ... ok
> vasp\vasp_co.py (ScriptTestCase) ... ok
> COCu111.py (ScriptTestCase) ...
> C:\Python27\lib\site-packages\matplotlib\backend
> s\backend_gdk.py:291: PangoWarning: couldn't load font "Bitstream Vera Sans
> Not-
> Rotated 10", falling back to "Sans Not-Rotated 10", expect ugly output.
>     inkRect, logicalRect = layout.get_pixel_extents()
> C:\Python27\lib\site-packages\matplotlib\backends\backend_gdk.py:291:
> PangoWarni
> ng: couldn't load font "Bitstream Vera Sans Not-Rotated 12", falling back to
> "Sa
> ns Not-Rotated 12", expect ugly output.
>     inkRect, logicalRect = layout.get_pixel_extents()
> _______________________________________________
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> ase-users at listserv.fysik.dtu.dk
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>
>

-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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