def run_task(self, fw_spec):
potcar_symbols = env_chk(self.get("potcar_symbols"), fw_spec)
functional = self.get("functional", None)
potcar_name = self.get("input_filename", "POTCAR")
potcar = Potcar.from_file(potcar_name)
# Replace PotcarSingles corresponding to elements
# contained in potcar_symbols
for n, psingle in enumerate(potcar):
if psingle.element in potcar_symbols:
potcar[n] = PotcarSingle.from_symbol_and_functional(
potcar_symbols[psingle.element], functional)
potcar.write_file(self.get("output_filename", "POTCAR"))
def run_task(self, fw_spec):
potcar_symbols = env_chk(self.get("potcar_symbols"), fw_spec)
functional = self.get("functional", None)
potcar_name = self.get("input_filename", "POTCAR")
potcar = Potcar.from_file(potcar_name)
# Replace PotcarSingles corresponding to elements
# contained in potcar_symbols
for n, psingle in enumerate(potcar):
if psingle.element in potcar_symbols:
potcar[n] = PotcarSingle.from_symbol_and_functional(
potcar_symbols[psingle.element], functional)
potcar.write_file(self.get("output_filename", "POTCAR"))
def add_file(self, src_abs, dst_filename=None):
"""Add the POTCAR file to the archive and set attributes."""
src_path = py_path.local(src_abs)
self.set_version()
if self._filelist:
raise AttributeError('Can only hold one POTCAR file')
super(PotcarFileData, self).add_file(src_abs, dst_filename)
self._set_attr('md5', self.get_file_md5(src_abs))
potcar = PotcarSingle.from_file(src_abs)
self._set_attr('title', potcar.keywords['TITEL'])
self._set_attr('functional', potcar.functional)
self._set_attr('element', potcar.element)
self._set_attr('symbol', potcar.symbol)
src_rel = src_path.relto(src_path.join(
'..', '..', '..')) # familyfolder/Element/POTCAR
self._set_attr('original_filename', src_rel)
dir_name = src_path.dirpath().basename
self._set_attr('full_name', dir_name)
self._set_attr('potential_set', src_path.parts()[-3].basename)
def add_file(self, src_abs, dst_filename=None):
"""Add the POTCAR file to the archive and set attributes."""
self.set_version()
if self._filelist:
raise AttributeError('Can only hold one POTCAR file')
super(PotcarFileData, self).add_file(src_abs, dst_filename)
self.set_attribute('sha512', self.get_file_sha512(src_abs))
# PotcarSingle needs a string for path
potcar = PotcarSingle.from_file(str(src_abs))
self.set_attribute('title', potcar.keywords['TITEL'])
self.set_attribute('functional', potcar.functional)
self.set_attribute('element', potcar.element)
self.set_attribute('symbol', potcar.symbol)
src_path = src_abs.resolve()
src_rel = src_path.relative_to(src_path.parents[2]) # familyfolder/Element/POTCAR
# Make sure we store string elements of Path in the attributes
self.set_attribute('original_filename', str(src_rel))
dir_name = src_path.parent
dir_name = dir_name.name
self.set_attribute('full_name', str(dir_name))
self.set_attribute('potential_set', str(src_path.parts[-3]))
def get_pymatgen(self):
"""Create a corresponding pymatgen ``PotcarSingle`` instance."""
return PotcarSingle(self.get_content())
