Révision dbef6e98
| b/dockonsurf.py | ||
|---|---|---|
| 18 | 18 |
|
| 19 | 19 |
print("Running DockOnSurf.\n"
|
| 20 | 20 |
f"To check DockOnSurf activity see '{logger.handlers[0].baseFilename}'.\n"
|
| 21 |
f"To kill DockOnSurf execution type: `$ kill {os.getpid()}`.")
|
|
| 21 |
f"To stop DockOnSurf execution type: `$ kill {os.getpid()}`.")
|
|
| 22 | 22 |
|
| 23 | 23 |
with daemon.DaemonContext(working_directory=os.getcwd(), umask=0o002, |
| 24 | 24 |
files_preserve=[logger.handlers[0].stream.fileno()]): |
| b/modules/calculation.py | ||
|---|---|---|
| 5 | 5 |
|
| 6 | 6 |
|
| 7 | 7 |
def check_finished_calcs(run_type, code): |
| 8 |
from modules.utilities import _human_key |
|
| 8 | 9 |
"""Returns two lists of calculations finished normally and abnormally. |
| 9 | 10 |
|
| 10 | 11 |
@param run_type: The type of calculation to check. |
| ... | ... | |
| 18 | 19 |
|
| 19 | 20 |
finished_calcs = [] |
| 20 | 21 |
unfinished_calcs = [] |
| 21 |
for conf in os.listdir(run_type):
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|
| 22 |
for conf in sorted(os.listdir(run_type), key=_human_key):
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|
| 22 | 23 |
if not os.path.isdir(f'{run_type}/{conf}') or 'conf_' not in conf:
|
| 23 | 24 |
continue |
| 24 | 25 |
if code == 'cp2k': |
| b/modules/utilities.py | ||
|---|---|---|
| 80 | 80 |
finally: |
| 81 | 81 |
if isinstance(err, BaseException): |
| 82 | 82 |
raise err |
| 83 |
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|
| 84 |
|
|
| 85 |
def _human_key(key): |
|
| 86 |
import re |
|
| 87 |
parts = re.split('(\d*\.\d+|\d+)', key)
|
|
| 88 |
return tuple((e.swapcase() if i % 2 == 0 else float(e)) |
|
| 89 |
for i, e in enumerate(parts)) |
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Formats disponibles : Unified diff