Re: [Wien] write_inwf syntaxerror

[Abhijit B K]

Dear Gavin,
In the previous message I had pasted error from older version ( not 19.2).
apologies.

I am pasting the error message from the version 19.2.


 File "/nfs/student/abhijit/software/WIEN2K_19.2/write_inwf", line 57
return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
^
SyntaxError: invalid syntax

I checked the version of 'write_inwf' it is indeed 2.0.0.

Then I tried oleg's recommendation  and used his script

That works perfectly.

Thank you very much for the help.

Best wishes,

Abhijit

On Mon, Dec 28, 2020 at 12:05 PM Abhijit B K  wrote:

> Dear Users,
>
> I am using WIEN2k_19.2.
>
> I am coming across the following error while running ''write_inwf"
>
>   File "/./wien2k/write_inwf", line 58
> return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
> ^
> SyntaxError: invalid syntax
>
> I would be grateful if someone could help me with this bug.
>
>
> Best wishes,
>
> Abhijit
>
> PS: I followed the [1] and [3] in the following recommendation but
> the error persists.
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20308.html
>
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Re: [Wien] write_inwf syntaxerror

[Rubel, Oleg]

You can also try a newer version with python 3 compatibility from
https://github.com/spichardo/BerryPI/tree/master/utils

It has some changes in the line with error.

Good luck 
Oleg 
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton,
 Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On Dec 28, 2020, at 11:01, Gavin Abo  wrote:





If your using WIEN2k_19.2, then only follow [3] (do not follow [1]).
Maybe you are not using your WIEN2k_19.2 installation directory but are still using your older WIEN2k version installation directory.
For example, in an older WIEN2k version, you might see write_inwf_lapw is version
1.0.0 and the same text as your 
error on line 58:

username@computername:~$ cd ~/WIEN2k17.1
username@computername:~/WIEN2k17.1$ sed -n 29p write_inwf_lapw
__version__ = "$version: v1.0.0-273-gaf9ce6b$"
username@computername:~/WIEN2k17.1$ sed -n
58p write_inwf_lapw
    return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
In WIEN2k_19.2, you should see write_inwf_lapw is version 
2.0.0 and line 58 has different text:

username@computername:~/WIEN2k17.1$ cd ~/WIEN2k19.2
username@computername:~/WIEN2k19.2$ sed -n 28p write_inwf_lapw
__version__ = "$version: v2.0.0-7-g4c51be8$"
username@computername:~/WIEN2k19.2$ sed -n
58p write_inwf_lapw
    def readloro():
You may want to check that WIENROOT in your .bashrc file is set to your WIEN2k_19.2 installation directory:

username@computername:~/WIEN2k19.2$ grep WIENROOT= ~/.bashrc
export WIENROOT=/home/username/WIEN2k19.2

If it is set as intended, you might also check that it has been set in your environment:

username@computername:~/WIEN2k19.2$ echo $WIENROOT
/home/username/WIEN2k19.2

If the environment is not showing the change after you have saved the new WIEN2k installation directory path in .bashrc, you may need to execute "source ~/.bashrc", or restart the terminal or computer.

On 12/28/2020 4:05 AM, Abhijit B K wrote:


Dear Users,


I am using WIEN2k_19.2.


I am coming across the following error while running ''write_inwf"


  File "/./wien2k/write_inwf", line 58
    return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
                                                ^
SyntaxError: invalid syntax



I would be grateful if someone could help me with this bug.




Best wishes,


Abhijit


PS: I followed the [1] and [3] in the following recommendation but the error persists.


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20308.html



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Re: [Wien] write_inwf syntaxerror

[Gavin Abo]

If your using WIEN2k_19.2, then only follow [3] (do not follow [1]).

Maybe you are not using your WIEN2k_19.2 installation directory but are 
still using your older WIEN2k version installation directory.


For example, in an older WIEN2k version, you might see write_inwf_lapw 
is version 1.0.0 and the same text as your error on line 58:


username@computername:~$ cd ~/WIEN2k17.1
username@computername:~/WIEN2k17.1$ sed -n 29p write_inwf_lapw
__version__ = "$version: v1.0.0-273-gaf9ce6b$"
username@computername:~/WIEN2k17.1$ sed -n 58p write_inwf_lapw
return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])

In WIEN2k_19.2, you should see write_inwf_lapw is version 2.0.0 and line 
58 has different text:


username@computername:~/WIEN2k17.1$ cd ~/WIEN2k19.2
username@computername:~/WIEN2k19.2$ sed -n 28p write_inwf_lapw
__version__ = "$version: v2.0.0-7-g4c51be8$"
username@computername:~/WIEN2k19.2$ sed -n 58p write_inwf_lapw
    def readloro():

You may want to check that WIENROOT in your .bashrc file is set to your 
WIEN2k_19.2 installation directory:


username@computername:~/WIEN2k19.2$ grep WIENROOT= ~/.bashrc
export WIENROOT=/home/username/WIEN2k19.2

If it is set as intended, you might also check that it has been set in 
your environment:


username@computername:~/WIEN2k19.2$ echo $WIENROOT
/home/username/WIEN2k19.2

If the environment is not showing the change after you have saved the 
new WIEN2k installation directory path in .bashrc, you may need to 
execute "source ~/.bashrc", or restart the terminal or computer.


On 12/28/2020 4:05 AM, Abhijit B K wrote:

Dear Users,

I am using WIEN2k_19.2.

I am coming across the following error while running ''write_inwf"

  File "/./wien2k/write_inwf", line 58
return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
                                                ^
SyntaxError: invalid syntax

I would be grateful if someone could help me with this bug.


Best wishes,

Abhijit

PS: I followed the [1] and [3] in the following recommendation but 
the error persists.


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20308.html 

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Re: [Wien] write_inwf syntaxerror

[Gavin Abo]

The write_inwf_lapw script was buggy in versions, such as WIEN2k 17.1 
[1], that came before WIEN2k 19.1 as shown on the WIEN2k updates page 
[2] by:


*VERSION_19.1: 17.6.2019*

*write_inwf_lapw**:* update for spinpolarization

It is recommended to use WIEN2k 19.2.  You may also want to apply the 
modules_rc.patch for WIEN2k 19.2 that should be available at [3] if you 
need more than 1000 bands with wien2wannier.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html

[2] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[3] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2


On 7/22/2020 7:34 AM, Aaron Jung wrote:

Dear developer and users,


Hello,
I am performing the DFT calculation using wien2k v17.1.

For Wannierized calculation,
I have a problem.

When run write_inwf_lapw, there is an error message like below,

write_inwf_lapw

File "/home/Programs/wien2k/wien2k_v17.1/intel-18/write_inwf_lapw", 
line 58


return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])

^

SyntaxError: invalid syntax

How can I solve the problem?
Please give a comment.

Thanks,
Myung-Chul.
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