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fix: fix invalid escape sequence #647

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Merged
wanghan-iapcm merged 1 commit into from
Apr 29, 2024
Merged

fix: fix invalid escape sequence #647

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6 changes: 3 additions & 3 deletions dpdata/abacus/scf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38,10 +38,10 @@ def get_block(lines, keyword, skip=0, nlines=None):
found = True
blk_idx = idx + 1 + skip
line_idx = 0
while len(re.split("\s+", lines[blk_idx])) == 0:
while len(re.split(r"\s+", lines[blk_idx])) == 0:
blk_idx += 1
while line_idx < nlines and blk_idx != len(lines):
if len(re.split("\s+", lines[blk_idx])) == 0 or lines[blk_idx] == "":
if len(re.split(r"\s+", lines[blk_idx])) == 0 or lines[blk_idx] == "":
blk_idx += 1
continue
ret.append(lines[blk_idx])
Expand Down Expand Up @@ -329,7 +329,7 @@ def get_nele_from_stru(geometry_inlines):
for iline in range(
keyword_line_index[idx] + 1, keyword_line_index[idx + 1]
):
if len(re.split("\s+", geometry_inlines[iline])) >= 3:
if len(re.split(r"\s+", geometry_inlines[iline])) >= 3:
nele += 1
return nele

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12 changes: 6 additions & 6 deletions dpdata/fhi_aims/output.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,12 +3,12 @@

import numpy as np

latt_patt = "\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)"
pos_patt_first = "\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)"
pos_patt_other = "\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})"
force_patt = "\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})"
eng_patt = "Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV"
# atom_numb_patt="Number of atoms.*([0-9]{1,})"
latt_patt = r"\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)"
pos_patt_first = r"\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)"
pos_patt_other = r"\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})"
force_patt = r"\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})"
eng_patt = r"Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV"
# atom_numb_patt=r"Number of atoms.*([0-9]{1,})"

debug = False

Expand Down