def run_task(self, fw_spec):
strain = self.get("strain", 0.0)
user_incar_settings = self.get("user_incar_settings", {})
struct = Structure.from_file("POSCAR")
struct.apply_strain(strain)
INCAR = Incar(user_incar_settings)
struct.to(filename="POSCAR")
INCAR.write_file("INCAR")
def write_incar(file_path, settings):
"""
Generates VASP INCAR file for VASP calculation.
**Args:
workdir (str):
input_settings (InputParameters):
"""
#file_path = os.path.join(work_dir,"INCAR")
incar = Incar().from_dict(settings)
incar.write_file(file_path)
def replace_incar_tags(path, tag, value):
incar = Incar().from_file(os.path.join(path, 'INCAR'))
incar.__setitem__(tag, value)
incar.write_file(os.path.join(path, 'INCAR'))
"NKRED": 2,
"PRECFOCK": "Fast",
"AEXX": HF,
}
# creating Incar object
incar = Incar(incar_dict)
# calculations directory
calc_dir = './HF_tuning/'
# setting up destination directory
file_dir = calc_dir + 'HF_' + str(HF) + '/'
# checking if path already exists - if not create it
if not os.path.exists(file_dir):
os.makedirs(file_dir)
# writing INCAR in designated path
incar.write_file(file_dir + 'INCAR')
# KPOINTS file
k = 6
kpoints = Kpoints.gamma_automatic(kpts=(k, k, k), shift=(0.0, 0.0, 0.0))
kpoints.write_file(file_dir + 'KPOINTS')
# setting up job_vasp.sh script
new_job_vasp_file = open(file_dir + 'job_vasp.sh', 'w')
import re
with open('./job_vasp.sh') as origin_file:
# searching lines in input file
for line in origin_file:
# emulating 'grep' command
