import inspect
import json
import os
import re
import shutil
import stat
from pathlib import Path
from gvasp.common.encoder import PathJSONEncoder
from gvasp.common.utils import get_HOME
ComDir = os.path.dirname(os.path.abspath(os.path.realpath(inspect.getfile(inspect.currentframe()))))
RootDir = os.path.dirname(ComDir)
WorkDir = Path.cwd()
HomeDir = get_HOME()
[docs]
class ConfigManager(object):
def __init__(self):
self.config_dir = None
self.template = None
self.potdir = None
self.logdir = None
self.UValue = None
self.scheduler = None
self.load()
def __repr__(self):
return f"------------------------------------Configure Information--------------------------------- \n" \
f"! ConfigDir: {self.config_dir} \n" \
f"! INCAR-template: {self.template} \n" \
f"! UValue: {self.UValue} \n" \
f"! scheduler: {self.scheduler.stem} \n" \
f"! PotDir: {self.potdir} \n" \
f"! LogDir: {self.logdir} \n" \
f"------------------------------------------------------------------------------------------"
[docs]
def load(self):
"""
Load the configuration (need consider the multi-users)
"""
# check config.json, if not exist, `config set to {}`
try:
with open(f"{RootDir}/config.json", "r") as f:
config = json.load(f)
except NotADirectoryError:
config = {}
# check config_dir, if not specify this key, set to RootDir
try:
self.config_dir = Path(config['config_dir']) # config directory
except KeyError:
self.config_dir = Path(RootDir)
# specify the INCAR && UValue.yaml template
self.template = self.config_dir / 'INCAR' # location of template
self.UValue = self.config_dir / 'UValue.yaml' # location of UValue
# record the potdir and the path is not checked here
if 'potdir' in config and config['potdir'] is not None:
string = config['potdir']
env_matches = re.findall(r"[/\\]*\$(\w+)[/\\]*", string)
for match in env_matches:
if os.getenv(match):
string = string.replace("$" + match, os.getenv(match)) # may cause bug, e.g. $HOME && $HOMEPATH
self.potdir = Path(string).expanduser()
else:
self.potdir = None
# specify the logdir, if not exist, set to HomeDir/logs
try:
if Path(config['logdir']).exists():
self.logdir = Path(config['logdir']) # location of logdir
else:
self.logdir = HomeDir / "logs"
except KeyError:
self.logdir = HomeDir / "logs"
# specify the scheduler
self.scheduler = config.get("scheduler", "slurm")
def __setattr__(self, key, value):
if key == "scheduler" and self.config_dir is not None:
scheduler_path = self.config_dir / f'{value}.submit'
if not scheduler_path.exists():
raise ValueError(f"{value}.submit is not exist, please check")
else:
self.__dict__[key] = scheduler_path
else:
self.__dict__[key] = value
@property
def dict(self):
return {'config_dir': self.config_dir, 'INCAR': self.template, 'potdir': self.potdir, 'logdir': self.logdir,
'UValue': self.UValue, 'scheduler': self.scheduler.stem}
[docs]
def write(self):
shutil.copyfile(f"{RootDir}/config.json", f"{RootDir}/config_ori.json")
try:
os.chmod(f"{RootDir}/config.json", stat.S_IWUSR)
with open(f"{RootDir}/config.json", "w") as f: # dangerous, write to a temp file and substitute the origin
json.dump(self.dict, f, cls=PathJSONEncoder, indent=2)
except Exception as error:
shutil.copyfile(f"{RootDir}/config_ori.json", f"{RootDir}/config.json")
print("Warning: error happen, use original environment setting")
raise error
else:
print("Successfully update the config.json")
os.chmod(f"{RootDir}/config.json", stat.S_IRUSR)
if __name__ == '__main__':
config = ConfigManager()
print()