search

nomad-coe / electronic-parsers

Apache License 2.0
18 stars 7 forks source link

Provide support for restart calcs in cp2k #149

Closed ladinesa closed 11 months ago

ladinesa commented 11 months ago

I see there is some problem still finding the .restart file. As of now, the OutParser tries to read the restart filename and then find it in the calculation.

Can we make it more flexible using a smart combination of self.out_parser.get('restart').get('filename', '') and get_files('*.restart', self.filepath, self.mainfile)? Lines 1104-1108 of the parser.

I think if the restart file specified in the mainfile is not found, we should not try looking for alternatives. It is better not parsing anything than parsing the wrong one.

JosePizarro3 commented 11 months ago

I see there is some problem still finding the .restart file. As of now, the OutParser tries to read the restart filename and then find it in the calculation. Can we make it more flexible using a smart combination of self.out_parser.get('restart').get('filename', '') and get_files('*.restart', self.filepath, self.mainfile)? Lines 1104-1108 of the parser.

I think if the restart file specified in the mainfile is not found, we should not try looking for alternatives. It is better not parsing anything than parsing the wrong one.

Yes, ok. I talked with Andrea, he will go and change the names of the files so it can be recognized. Our guess is that there is a script which changed the names to make them more readable, so it shouldn't be a problem to change it back.