Program no longer assumes where integrals start in fcidump #63
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nathanjohnsongithub
commented
Jun 21, 2023
nathanjohnsongithub
commented
- Program doesn't assume where integrals start inside fcidump file. The number of 'orbsym' lines would crash the program if there was more than one line. Program now checks for a certain 'key' then starts reading the integrals.
nathanjohnsongithub
changed the title
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Didn't i Have already merged this? |
This has some new changes in the |
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Yes, I added things to the io.py file |
qe/io.py
Outdated
| # Key were looking for | ||
| key = " /\n" | ||
| found = False | ||
| # Keep looping until the key is found | ||
| while not found: | ||
| # Read line | ||
| line = f.readline() | ||
| # Decode if needed | ||
| line = line.decode("utf-8") if used_zip else line | ||
| # Check if it equals the key | ||
| found = line == key |
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You can use the takewhile I think
https://docs.python.org/3/library/itertools.html#itertools.takewhile
def if_new_line(raw_line) {
line =raw_line.decode("utf-8") if used_zip else raw_line
return line.strip() # Is empty line work as sentinel? if not go back to ` /n`
}
takewhile(if_new_line, f) takewhile: Arguably a little more read-able / functional
raw_line: not mutating variable, make the code easier to read
stip: no "magic number"
| next(f) | ||
| # Using takewhile we 'take lines from the file' while '/' has not been found | ||
| # Needed so we can start reading data on the integrals. | ||
| lines = list(takewhile(lambda line: "/" not in manipulate_line(line, used_zip), f)) |
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Needed to be equal to a list for some reason that I do not know.
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It's the difference between an iterator and a list. Maybe https://stackoverflow.com/questions/25653996/what-is-the-difference-between-list-and-iterator-in-python can help.
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Well done :) |
