def clear_ga_vasp_ingredient(self, ingred_name="", new_seed_file=""):
"""Clear the Genetic Algorithm VASP ingredient.
Assumes that the VASP ingredient has already
been evaluated and the result passed
to the child ingredient.
Args:
ingred_name <str>: Ingredient name to clear.
Match this carefully with a name from
the recipe.
new_seed_file <str>: New seed file to put
in the cleared ingredient.
"""
if ingred_name == "":
self.logger.error("Needs an ingredient name!")
return None
fullpath = os.path.join(os.path.dirname(self.keywords['name']), ingred_name)
self.logger.info("Removing directories and files from ingredient specified at %s" % fullpath)
dircontents = os.listdir(fullpath)
subfolders = list()
import shutil
for diritem in dircontents:
fulldir = os.path.join(fullpath,diritem)
if os.path.isdir(fulldir) and diritem.isdigit():
subfolders.append(fulldir)
for subfolder in subfolders:
shutil.rmtree(subfolder)
files_to_remove = list()
files_to_remove.append("starting.xyz")
for filename in files_to_remove:
os.remove(os.path.join(fullpath, filename))
shutil.copy(os.path.join(self.keywords['name'], new_seed_file), os.path.join(fullpath, "starting.xyz"))
from MAST.ingredients import BaseIngredient
cleared_ing = BaseIngredient(name=fullpath)
cleared_ing.change_my_status("W")
return
def clear_ga_vasp_ingredient(self, ingred_name="", new_seed_file=""):
"""Clear the Genetic Algorithm VASP ingredient.
Assumes that the VASP ingredient has already
been evaluated and the result passed
to the child ingredient.
Args:
ingred_name <str>: Ingredient name to clear.
Match this carefully with a name from
the recipe.
new_seed_file <str>: New seed file to put
in the cleared ingredient.
"""
if ingred_name == "":
self.logger.error("Needs an ingredient name!")
return None
fullpath = os.path.join(os.path.dirname(self.keywords['name']),
ingred_name)
self.logger.info(
"Removing directories and files from ingredient specified at %s" %
fullpath)
dircontents = os.listdir(fullpath)
subfolders = list()
import shutil
for diritem in dircontents:
fulldir = os.path.join(fullpath, diritem)
if os.path.isdir(fulldir) and diritem.isdigit():
subfolders.append(fulldir)
for subfolder in subfolders:
shutil.rmtree(subfolder)
files_to_remove = list()
files_to_remove.append("starting.xyz")
for filename in files_to_remove:
os.remove(os.path.join(fullpath, filename))
shutil.copy(os.path.join(self.keywords['name'], new_seed_file),
os.path.join(fullpath, "starting.xyz"))
from MAST.ingredients import BaseIngredient
cleared_ing = BaseIngredient(name=fullpath)
cleared_ing.change_my_status("W")
return
