Dear Yambo team,
I hope you are all fine and immune.
I realized that there has been some major changes in the coding structure of yambopy. For example, is this a bug?: When I run gs_si.py, the relax run gives:
rekha@rekha-VirtualBox:~/software/yambopy-master/tutorial/si$ python gs_si.py -rrunning relax:
Traceback (most recent call last):
File "gs_si.py", line 236, in <module>
run_relax(args.nthreads)
File "gs_si.py", line 175, in run_relax
update_positions('relax', 'scf')
File "gs_si.py", line 158, in update_positions
qin = PwIn('%s/%s.scf'%(pathin,prefix))
TypeError: __init__() takes exactly 1 argument (2 given)
Although the program runs, but this message comes. There are several errors such as matdyn is not recognized, elph_pw files are not running, etc. Are these due to recent changes?
Regards,
Sitangshu
Errors in yambopy scripts
Moderators: palful, amolina, mbonacci
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- Posts: 182
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Errors in yambopy scripts
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Errors in yambopy scripts
Dear Sitangshu,
you are right, we have performed many changes in Yambopy. We have changed the reference repository. This is now:
https://github.com/yambo-code/yambopy.git
I recommend you to download this repo and try the tutorial, updated with the new functionalities of the code.
Best,
Alejandro.
you are right, we have performed many changes in Yambopy. We have changed the reference repository. This is now:
https://github.com/yambo-code/yambopy.git
I recommend you to download this repo and try the tutorial, updated with the new functionalities of the code.
Best,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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- Posts: 182
- Joined: Thu Jan 05, 2017 8:08 am
Re: Errors in yambopy scripts
Dear Alejandro,
Seems there are still some errors:
rekha@rekha-VirtualBox:~/Desktop/yambopy-master/tutorial/bn$ python gs_bn.py -rrunning relax:
Traceback (most recent call last):
File "gs_bn.py", line 210, in <module>
update_positions('relax','scf')
File "gs_bn.py", line 128, in update_positions
e = PwXML(prefix,path=pathin)
File "/usr/local/lib/python2.7/dist-packages/yambopy-0.1-py2.7.egg/qepy/pwxml.py", line 39, in __init__
done_reading = read(path_filename)
File "/usr/local/lib/python2.7/dist-packages/yambopy-0.1-py2.7.egg/qepy/pwxml.py", line 249, in read_datafile_schema
self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index')
AttributeError: 'list' object has no attribute 'get'
Seems there are still some errors:
rekha@rekha-VirtualBox:~/Desktop/yambopy-master/tutorial/bn$ python gs_bn.py -rrunning relax:
Traceback (most recent call last):
File "gs_bn.py", line 210, in <module>
update_positions('relax','scf')
File "gs_bn.py", line 128, in update_positions
e = PwXML(prefix,path=pathin)
File "/usr/local/lib/python2.7/dist-packages/yambopy-0.1-py2.7.egg/qepy/pwxml.py", line 39, in __init__
done_reading = read(path_filename)
File "/usr/local/lib/python2.7/dist-packages/yambopy-0.1-py2.7.egg/qepy/pwxml.py", line 249, in read_datafile_schema
self.ibrav = self.datafile_xml.findall("output/atomic_structure").get('bravais_index')
AttributeError: 'list' object has no attribute 'get'
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Errors in yambopy scripts
Dear Sitangshu,
I suspect is a question of the installation. Can you be sure you remove previous versions? It happens often with python.
Then install the new version of yambopy.
Cheers,
Alejandro.
I suspect is a question of the installation. Can you be sure you remove previous versions? It happens often with python.
Then install the new version of yambopy.
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
-
- Posts: 182
- Joined: Thu Jan 05, 2017 8:08 am
Re: Errors in yambopy scripts
Yes. This is a python error. Essentially, I managed to recover!
Thank you
Regards,
Sitangshu
Thank you
Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
-
- Posts: 20
- Joined: Wed Sep 02, 2020 11:10 am
Re: Errors in yambopy scripts
Dear Sitangshu
I just install the latest version of yambopy and meet the same python error as you. Appreciate a lot if you could share your experience to fix it.
Regards,
Huaiyuan
I just install the latest version of yambopy and meet the same python error as you. Appreciate a lot if you could share your experience to fix it.
Regards,
Huaiyuan
Huaiyuan Yang
Peking University
Beijing, China
Peking University
Beijing, China