def view_osz(self):
path = '.'
if self.value.value == 'EV curve':
path = glob.glob('voldep/volume_*')[0]
print(path)
Bash.execute("emacs {0}/OSZICAR".format(path))
def conv2poscar(cif_file, out_path):
"""
A cif file convert to POSCAR
"""
cif_file = os.path.normpath(cif_file)
cmd = 'cif2cell -p vasp -f {0} -o {1}/POSCAR --no-reduce \
--vasp-print-species --vasp-cartesian-lattice-vectors \
--vasp-format=5'.format(cif_file, out_path)
Bash.execute(cmd)
def execute(self):
if self.value == 'EV curve':
Bash.execute("batch_run.sh 100")
else:
Bash.execute("qsub run.sh")
top = tk.Toplevel()
f = tk.Frame(top)
f.pack()
label = tk.Label(f, text="{0} calculation started !".format(self.value))
label.pack()
btn = tk.Button(f, text="OK", command=top.destroy)
btn.pack()
def relax(path, num, vaspcmd):
"""
judgeの結果がTrueの場合終了
それ以外はOSZICAR, OUTCARを保管してVASPを再実行
"""
for i in range(0, num):
judge = judge_oszicar(path)
if judge:
break
else:
shutil.copyfile('OUTCAR', "out.relax.{0}".format(i))
shutil.copyfile('OSZICAR', "osz.relax.{0}".format(i))
shutil.copyfile('CONTCAR', 'POSCAR')
print("Start re-calculation.")
Bash.execute(vaspcmd)
def set_single(self):
Bash.execute("vaspy prep_all")
Bash.execute("sed -e 's/ISPIN = 2/ISPIN = 1/g' INCAR_static > INCAR")
Bash.execute("sed -i 's/LCHARG = .FALSE./LCHAG = .TRUE./g' INCAR")
shutil.copyfile('KPOINTS_relax', 'KPOINTS')
shutil.copyfile('Calc/run_std.sh', 'run.sh')
self.value = "single"
self.label.configure(text=self.getText())
def set_EV(self, vrange):
# Bash.execute("rm -r voldep")
Bash.execute("vaspy prep_all")
Bash.execute("rm list_run")
Bash.execute(
"vasp_voldep.py range_percent --range_list {0[0]} {0[1]} {0[2]}".format(vrange))
shutil.copyfile('Calc/run_voldep_enshu.sh', 'run_voldep.sh')
self.value = "EV curve"
self.label.configure(text=self.getText())
top = tk.Toplevel()
f = tk.Frame(top)
f.pack()
label = tk.Label(f, text="Series of calculations were prepared !")
label.pack()
btn = tk.Button(f, text="OK", command=top.destroy)
btn.pack()
def plot_voldep(self):
# Bash.execute("calc_murnaghan.py get --fig")
Bash.execute('calc_murnaghan.py get --fig --show --wo_mag')
def draw_band(self):
Bash.execute("vasp_plot.py band_nonmag --save")
def view_bz(self):
Bash.execute("vasp_kpoints.py view_bz")
def set_band(self):
Bash.execute("vaspy prep_all")
Bash.execute("sed -e 's/ISPIN = 2/ISPIN = 1/g' INCAR_dos > INCAR")
self.value = "band"
shutil.copyfile('Calc/run_band_enshu.sh', 'run.sh')
self.label.configure(text=self.getText())
def edit_incar(self):
Bash.execute("emacs INCAR")
def vesta(self):
Bash.execute("VESTA POSCAR")
def edit_poscar(self):
Bash.execute("emacs POSCAR")