1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
#!/usr/bin/env python3
# author: Ole Schuett
# Runs "cp2k.x --check" on all input files below given path.
import os
import sys
import subprocess
from subprocess import PIPE, DEVNULL
def main():
if len(sys.argv) != 3:
print("Usage: check_inputs.py <cp2k-binary> <path-to-inputs>")
sys.exit(1)
orig_cwd = os.getcwd()
cp2k_binary, path_to_check = sys.argv[1:]
n_files, n_errors = 0, 0
for root, dirs, files in os.walk(path_to_check):
# Unpack bzip2 files.
bz2_files = [fn for fn in files if fn.endswith(".bz2")]
for fn in bz2_files:
cmd = ["bzip2", "--decompress", "--keep", "--force", fn]
subprocess.run(cmd, cwd=root, check=True)
# Check input files within root directory.
inp_files = [fn for fn in files if fn.endswith(".inp")]
for fn in inp_files:
cmd = [os.path.join(orig_cwd, cp2k_binary), "--check", fn]
p = subprocess.run(cmd, cwd=root, stdout=PIPE, stderr=DEVNULL)
n_files += 1
if p.returncode != 0:
n_errors += 1
fn_full = os.path.join(root, fn)
print(f"\n\nError in {fn_full}:")
print(p.stdout.decode("utf8"))
print(f"Found {n_files} input files and {n_errors} errors.")
sys.exit(n_errors)
main()
# EOF
|
