[Wien] scf2forces

[Michael Sluydts]

At risk of stating the obvious: the fact that the folder is called win2k 
and not wien2k also seems mildly suspicious.

On 2/16/2016 2:28 PM, Gavin Abo wrote:
> If you do "ls 
> ~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does 
> it show files like api_gruneisen.py?
>
> If the files like that are in the python folder in the lib64 
> directory, then your .bashrc looks fine.  On my system, they are under 
> lib instead of lib64:
>
> username at computername:~$ ls ~/phonopy-1.10.0/lib/python/phonopy
> api_gruneisen.py   api_qha.pyc  harmonic      _phonopy.so units.pyc
> api_gruneisen.pyc  cui          __init__.py   qha version.py
> api_phonopy.py     file_IO.py   __init__.pyc  _spglib.so version.pyc
> api_phonopy.pyc    file_IO.pyc  interface     structure
> api_qha.py         gruneisen    phonon        units.py
>
> In the error message, it looks like it is pointing to the wrong 
> location (/home/IITJHOME/ambeshst/win2k13mpi/phonopy), when it should 
> be pointing to 
> "/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python".
>
> Do "echo $PYTHONPATH", is it pointing to the right location?
>
> On my system, it is pointing to 
> "/home/username/phonopy-1.10.0/lib/python":
>
> username at computername:~$ echo $PYTHONPATH
> :/home/username/phonopy-1.10.0/lib/python
>
> After adding export lines to .bashrc and saving the changes, did you 
> reload the .bashrc (using "source ~/.bashrc" or open and use a new 
> terminal)?
>
> On 2/16/2016 2:49 AM, Rajneesh Chaurasiya wrote:
>> I have modified the file according to your suggestion but still there 
>> is same error...
>>
>> Traceback (most recent call last):
>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>     from phonopy import *
>> ImportError: No module named phonopy
>>
>>
>> I am attaching the .bashrc file so please check whether this is 
>> correct or not..
>> please suggest your suggestion..
>>
>>
>> On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya 
>> <rajnano2012 at gmail.com> wrote:
>>
>>
>>
>>     Dear Gavin,
>>
>>     I have installed newer version of phonopy package
>>     https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
>>     and it required the scf2forces which i get from
>>     http://www.wien2k.at/reg_user/unsupported/ but it showing the
>>     error, which i have seen in the previous message. but as per your
>>     suggestion if i use he experimental support option in Phonopy
>>     1.10.0 [
>>     http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]:
>>     means phonopy --wien2k -f case-001.scf case-002.scf then it
>>     showing error some error.
>>
>>
>>     Traceback (most recent call last):
>>       File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>         from phonopy import *
>>     ImportError: No module named phonopy
>>
>>
>>      so i dont know that the installed phonopy is compatible with the
>>     wien2k or not.
>>
>>     please give me your ideas why this is happening.
>>
>>
>>
>>
>> -- 
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Junior Research Fellow
>> ABV-IIITM, Gwalior, India
>> Mob. No. +91-9584499697
>>               +91-8435727031
>
>
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-- 
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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