mirror of
https://github.com/QuantumPackage/qp2.git
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55 lines
1.5 KiB
Python
55 lines
1.5 KiB
Python
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#!/usr/bin/env python3
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import re
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import sys
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# Read output file
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with open(sys.argv[1], 'r') as file:
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output = file.read()
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def extract_data(output):
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lines = output.split("\n")
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data = []
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n_det = None
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e = None
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pt2 = None
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err_pt2 = None
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rpt2 = None
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err_rpt2 = None
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e_ex = None
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reading = False
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for iline, line in enumerate(lines):
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if not reading and line.startswith(" N_det "):
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n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
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reading = True
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if reading:
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if line.startswith(" E "):
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e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
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elif line.startswith(" PT2 "):
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pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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elif line.startswith(" rPT2 "):
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rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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elif "minimum PT2 Extrapolated energy" in line:
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e_ex_line = lines[iline+2]
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e_ex = float(e_ex_line.split()[1])
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reading = False
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data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
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n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
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return data
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data = extract_data(output)
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for item in data:
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print(" ".join(str(x) for x in item))
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