"""
FileManager manages current directory and formatter.
"""
import os
import time
import subprocess
from gcoreutils.io_util import read_dict, write_dict
from gcoreutils.latex_util import check_latex_installed
from multipie import get_binary
from multipie.group.point_group import PointGroup
from multipie.group.space_group import SpaceGroup
# ==================================================
[docs]
class MultiPieManager:
"""
manage directory, read, write etc.
"""
# ==================================================
def __init__(self, topdir=None, verbose=False, symbolic=True, formatter=True, pdf=True, parallel=True, qtdraw=True):
"""
initialize the class.
Args:
topdir (str): top directory for output, ends without slash.
verbose (bool, optional): verbose parallel info. ?
symbolic (bool, optional): output in sympy format ?
formatter (bool, optional): format by using black ?
pdf (bool, optional): create pdf/tex file ?
parallel (bool, optional): use parallel code ?
qtdraw (bool, optional): use QtDraw ?
"""
self._start = time.time()
self._lap = self._start
# initialize.
if topdir is not None:
os.makedirs(os.path.abspath(topdir), exist_ok=True)
os.chdir(topdir)
self._topdir = os.getcwd().replace(os.sep, "/")
self._dirname = self._topdir
self._core = get_binary()
self._verbose = verbose
self._symbolic = symbolic
self._formatter = formatter
self._pdf = pdf
if not check_latex_installed():
self._pdf = False
self._parallel = parallel
self._qtdraw = qtdraw
try:
import qtdraw
except ImportError:
self._qtdraw = False
self._group = PointGroup("C1", core=self._core)
self._point_group = self._group
self._molecule = True
# ==================================================
@property
def dirname(self):
return self._dirname
# ==================================================
@property
def core(self):
return self._core
# ==================================================
@property
def verbose(self):
return self._verbose
# ==================================================
@property
def symbolic(self):
return self._symbolic
# ==================================================
@property
def pdf(self):
return self._pdf
# ==================================================
@property
def parallel(self):
return self._parallel
# ==================================================
@property
def qtdraw(self):
return self._qtdraw
# ==================================================
@property
def group(self):
return self._group
# ==================================================
@property
def point_group(self):
return self._point_group
# ==================================================
@property
def molecule(self):
return self._molecule
# ==================================================
[docs]
def elapsed(self, from_stamp=True):
"""
elapsed time.
Args:
from_stamp (bool, optional): if True, return difference from lap.
Returns:
float: elapsed time.
"""
if from_stamp:
return time.time() - self._lap
else:
return time.time() - self._start
# ==================================================
[docs]
def set_group(self, group):
"""
set group (and point group).
Args:
group (str or int or TagGroup): group.
Notes:
- space/point group can be accessed by self.group property.
- associated point group can be accessed by self.point_group property.
"""
if type(group) not in [str, int]:
group = str(group)
self._molecule = not (type(group) == int or "^" in group)
if self._molecule:
self._group = PointGroup(group, core=self._core)
self._point_group = self._group
else:
self._group = SpaceGroup(group, core=self._core)
self._point_group = self._group.pg
# ==================================================
[docs]
def set_stamp(self):
"""
set current time.
"""
self._lap = time.time()
# ==================================================
[docs]
def log(self, text, stamp="", end=None, file=None):
"""
write log if verbose is True.
Args:
text (str): text to write.
stamp (str or None, optional): attach elapsed time if "start" or "", otherwise no stamp is attached.
end (str, optional): same as print end option.
file (str, optional): same as print file option.
"""
if self._verbose:
if stamp is not None:
text += " ( " + str(round(self.elapsed(stamp != "start"), 3)) + " [sec] )."
print(text, end=end, file=file)
# ==================================================
[docs]
def filename(self, filename, full=True):
"""
get (full) file name.
Args:
filename (str): file name.
full (bool, optional): with full path ?
Returns:
str: full file name (with full path).
"""
if full:
return self.dirname + "/" + filename
else:
return os.path.split(filename)[1]
# ==================================================
[docs]
def read(self, file_dict):
"""
read dict file or dict itself.
Args:
file_dict (str or dict): filename of dict. or dict.
Returns:
dict: read dict.
"""
if type(file_dict) == str:
full = self._topdir + "/" + file_dict
if os.path.isfile(full):
dic = read_dict(full)
self.log(f" * read '{full}'.", None)
else:
raise Exception(f"cannot open {full}.")
else:
dic = file_dict
return dic
# ==================================================
[docs]
def write(self, filename, dic, header=None, var=None):
"""
write dict to file.
Args:
filename (str): file name.
dic (dict): dict to write.
header (str, optional): header of dict.
var (str, optional): variable name for dict.
"""
full = self.filename(filename)
write_dict(full, dic, header, var)
self.log(f" * wrote '{filename}'.", None)
# ==================================================
[docs]
def create_subdir(self, subdir):
"""
create sub directory under topdir.
"""
self._dirname = os.path.abspath(self._topdir + "/" + subdir)
os.makedirs(self._dirname, exist_ok=True)
# ==================================================
def formatter(self):
if self._formatter:
cmd = "black --line-length=130 ."
if self._qtdraw:
cmd += " *.qtdw"
try:
subprocess.run(cmd, capture_output=True, check=True, cwd=self._dirname, shell=True)
except subprocess.CalledProcessError:
raise Exception("Formatting by black is failed.")
