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Code Issues Releases Wiki Activity

Fixed basis bug

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This commit is contained in:
Anthony Scemama 2020-09-24 10:07:25 +02:00
parent 101012938f
commit 04c75ab70c
1 changed files with 9 additions and 1 deletions
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10
stable/champ/qp_convert.py
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@ -94,13 +94,21 @@ process = subprocess.Popen(
out, err = process.communicate()
basis_raw, sym_raw, _ = out.decode().split("\n\n\n")
basis_split = basis_raw.split('\n')
# _ __
# |_) _. _ o _ (_ _ _|_
# |_) (_| _> | _> __) (/_ |_
#
basis_without_header = "\n".join(basis_raw.split("\n")[11:])
beginning = 0
for x in basis_split:
if x.startswith("Basis set"):
break
beginning += 1
beginning+=2
basis_without_header = "\n".join(basis_split[beginning:])
import re
l_basis_raw = re.split('\n\s*\n', basis_without_header)