Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

PP parser error #531

Closed
yakutovicha opened this issue Jun 24, 2020 · 3 comments · Fixed by #534
Closed

PP parser error #531

yakutovicha opened this issue Jun 24, 2020 · 3 comments · Fixed by #534

Comments

@yakutovicha
Copy link
Collaborator

The following pp.x input was generated with the latest version of the pp plugin:

&INPUTPP
  filplot = 'aiida.filplot'
  outdir = './out/'
  plot_num = 11
  prefix = 'aiida'
/
&PLOT
  e1(1) =   1.0000000000d+00
  e1(2) =   0.0000000000d+00
  e1(3) =   0.0000000000d+00
  e2(1) =   0.0000000000d+00
  e2(2) =   8.9966759666d+00
  e2(3) =   0.0000000000d+00
  fileout = 'aiida.fileout'
  iflag = 2
  nx = 10
  ny = 10
  output_format = 7
  x0(1) =   0.0000000000d+00
  x0(2) =   0.0000000000d+00
  x0(3) =   6.0907239201d+00
/

However, the parser was not able to parse the content of the outputted aiida.fileout file:

+-> REPORT at 2020-06-22 21:03:24.700051+00:00
 | [9385|PpCalculation|on_except]: Traceback (most recent call last):
 |   File "/opt/conda/lib/python3.7/site-packages/plumpy/process_states.py", line 220, in execute
 |     result = self.run_fn(*self.args, **self.kwargs)
 |   File "/opt/conda/lib/python3.7/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 262, in parse
 |     exit_code = execmanager.parse_results(self, retrieved_temporary_folder)
 |   File "/opt/conda/lib/python3.7/site-packages/aiida/engine/daemon/execmanager.py", line 439, in parse_results
 |     exit_code = parser.parse(**parse_kwargs)
 |   File "/opt/conda/lib/python3.7/site-packages/aiida_quantumespresso/parsers/pp.py", line 121, in parse
 |     parsed_data = self.parse_gnuplot2D(data_raw)
 |   File "/opt/conda/lib/python3.7/site-packages/aiida_quantumespresso/parsers/pp.py", line 289, in parse_gnuplot2D
 |     coords.append([float(split_line[0]), float(split_line[1])])
 | IndexError: list index out of range
@sphuber
Copy link
Contributor

sphuber commented Jun 25, 2020

I just tried to run a pp.x with the following parameters (reverse engineering more or less from the input file you reported):

{
    'INPUTPP': {
        'plot_num': 11,
    },
    'PLOT' : {
        'iflag': 2,
        'e1': [0.1, 0, 0],
        'e2': [0, 9, 0],
        'nx': 10,
        'ny': 10,
        'x0': [0, 0, 6]
    }
}

but for me it parsed just fine.
Can you attach the output file that fails?

@sphuber sphuber self-assigned this Jun 25, 2020
@yakutovicha
Copy link
Collaborator Author

Can you attach the output file that fails?

I did, it is attached here:

However, the parser was not able to parse the content of the outputted aiida.fileout file:

@sphuber
Copy link
Contributor

sphuber commented Jun 26, 2020

Can you attach the output file that fails?

I did, it is attached here:

Ah damn 🤦 sorry I missed the link

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants