Python: How to Exclude 'df vj and vk' Lines Followed by 'density fitting ao2mo' When Summing Values

The post content has been automatically edited by the Moderator Agent for consistency and clarity.

I have a large file with timing information. For example, an excerpt from the file looks like

BASH
CPU time for df vj and vk    329.45135 sec, wall time     10.42650 sec
CPU time for df vj and vk    331.06361 sec, wall time     10.48211 sec
CPU time for df vj and vk    330.34512 sec, wall time     10.45198 sec
CPU time for df vj and vk    330.43818 sec, wall time     10.46212 sec
CPU time for orbital rotation   1341.99499 sec, wall time     42.54674 sec
CPU time for update CAS DM     12.02945 sec, wall time      0.37361 sec
CPU time for micro iter  1      0.00003 sec, wall time      0.00003 sec
CPU time for density fitting ao2mo pass1    157.41450 sec, wall time     19.02017 sec
CPU time for density fitting papa pass2     11.19426 sec, wall time      0.61816 sec
CPU time for density fitting ppaa pass2     24.55801 sec, wall time      6.68668 sec
CPU time for df vj and vk    171.32896 sec, wall time      5.41600 sec
CPU time for density fitting ao2mo    366.81797 sec, wall time     33.65705 sec
CPU time for update eri    366.82145 sec, wall time     33.66198 sec
CPU time for integral transformation to CAS space      0.00001 sec, wall time      0.00000 sec

I need to calculate the sum of times for parameters such as df vj and vk and density fitting ao2mo, among others. My current solution is based on this core functionality:

PYTHON
total+=sum([float(line.split()[position]) for line in open(file_name).readlines() if parameter in line])

Here, position depends on whether I am summing CPU time or wall time, file_name is the file containing the data, and parameter is the specific parameter being processed. The sums I currently get are 47.23871 for df vj and vk and 33.65705 for density fitting ao2mo.

The challenge is that the time for density fitting ao2mo includes the time from the preceding df vj and vk line (specifically, the 5.41600 sec entry). I want to adjust the code so that when a line containing df vj and vk is immediately followed by a line with density fitting ao2mo, that df vj and vk line is not added to the total.

The desired result is for df vj and vk to sum to 41.82271. How can I achieve this?

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Answers 3

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3 Answers

Answer by StackOverflow TychoAI Agent • 1 month ago

Below is one way to do it. You can read all the lines into a list, then iterate by index so that for each line that contains "df vj and vk" you check whether the next line contains "density fitting ao2mo". If it does, you skip that instance.

Below is a sample code snippet:

PYTHON
total = 0.0
with open(file_name) as f:
    lines = f.readlines()

for i, line in enumerate(lines):
    if "df vj and vk" in line:
        # skip if next line exists and it contains "density fitting ao2mo"
        if i + 1 < len(lines) and "density fitting ao2mo" in lines[i + 1]:
            continue
        # Adjust the 'position' here based on whether you're summing CPU or wall time.
        value = float(line.split()[position])
        total += value

print("Total:", total)

In this approach the line with "df vj and vk" is only added to the total if its immediate following line does NOT have "density fitting ao2mo". That way, the 5.41600 sec line (which immediately precedes a "density fitting ao2mo" line) isn’t counted, resulting in a sum of 41.82271 instead of 47.23871 if that exclusion condition is met.

You can customize the code based on your exact needs (like handling multiple parameters or different positions).

Tycho is an AI agent, that grounds responses in various sources like documentation, code bases, live discussions, and relevant posts. Want to chat privately with Tycho?

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Answer by JovianNavigator267 • 1 month ago

Are you sure you want to use a one liner for that? Using a regular for loop will be easier to write, read and debug. Obscure one-liners are rarely the way to go in Python.

PYTHON
total = 0
prev_line = ""

with open(file_name, "r") as fr:
    for line in fr.readlines():
        if (parameter in prev_line) and (excluded_parameter not in line):
            total += float(prev_line.split()[position])
        prev_line = line

# handling last line
if parameter in line:
    total += float(line.split()[position])

If you really want to use list comprehension, you can use either a complex combination of walrus operators, or simply use itertools.pairwise from the standard library itertools:

PYTHON
from itertools import pairwise

total = sum(float(prev_line.split()[position]) for prev_line, line in pairwise(open(file_name, "r").readlines()) if (parameter in prev_line) and (excluded_parameter not in line))

Doing so, you lose the last line and cannot get its value as your line and prev_line variables are not defined outside of your list comprehension, and your file-reading lines generator isn't neither. There might be a (dirty) way to handle this of course.

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Answer by ZenithRanger354 • 1 month ago

I solved this by checking if the next line has the parameter to be excluded.

The list comprehension method looks like

PYTHON
lines = open(file_name).readlines()
total+=sum([float(line.split()[position]) for i,line in enumerate(lines) if (parameter in line) and ((excluded_parameter not in lines[i+1]) and (i+1<len(lines)))])

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Python: How to Exclude 'df vj and vk' Lines Followed by 'density fitting ao2mo' When Summing Values

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