arohl
commented
6 years ago Can you send me a file that has both the line you want to catch as well as the one you don't? Manually deleting is definitely suboptimal!
Closed ovhpa closed 6 years ago
arohl
commented
6 years ago Can you send me a file that has both the line you want to catch as well as the one you don't? Manually deleting is definitely suboptimal!
ovhpa
commented
6 years ago The file hippuric.qeout in models directory has both line:
grep "total energy" models/hippuric.qeout
Until I did some use of properties it doesn't really matter so much, but anyway it's better not to catch a bad line I think.
arohl
commented
6 years ago Sorry - I didn't understand; your changes now handle the "The total energy is the sum of the following terms" line correctly (by ignoring)
ovhpa
commented
6 years ago Yes, sorry I didn’t explain properly: as you said the incorrect line is now ignored. Also it’s not optimal because a test is done for a bad line each time a good one matches.
Just a minor fix in file_qe.c -> strrstr catch a wrong line with "total energy" in the output, which cause some trouble in property/property_list. I just removed the line manually (maybe not an optimal solution).
On a side note, I commit the first implementation for plots on a new branch on my fork. I'm doing some cosmetic changes on gl_graph.c and finishing DOS/BAND plots. I won't open a pull request until I fix the few bugs remaining, but it started to look not so bad I think.