Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

fix: fix invalid escape sequence #647

Merged
merged 1 commit into from
Apr 29, 2024
Merged

fix: fix invalid escape sequence #647

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions dpdata/abacus/scf.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -38,10 +38,10 @@
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:

Check warning on line 41 in dpdata/abacus/scf.py

View check run for this annotation

Codecov / codecov/patch

dpdata/abacus/scf.py#L41 

Added line #L41 was not covered by tests
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] == "":

Check warning on line 44 in dpdata/abacus/scf.py

View check run for this annotation

Codecov / codecov/patch

dpdata/abacus/scf.py#L44 

Added line #L44 was not covered by tests
blk_idx += 1
continue
ret.append(lines[blk_idx])
Expand Down Expand Up @@ -329,7 +329,7 @@
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

Expand Down
12 changes: 6 additions & 6 deletions dpdata/fhi_aims/output.py
View file
Open in desktop
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