def clean_prev_dir(path, dirc): """ 既存dirctoryを消去 """ trush_list = Bash.find_files(path, dirc) for trush in trush_list: fname = os.path.join(path, trush) shutil.rmtree(fname) print("{0} is removed.".format(fname))
def convert_all(self, dst_path): """ det_path中の5種のINCARファイルを修正し上書きする 追加したパラメータを出力 """ incar_list = Bash.find_files('INCAR_*soc*') for incar in incar_list: self.convert_incar(dst_path, incar) self.note_update()
def clean_prev(path, files): """ 既存filesを消去 """ trush_list = Bash.find_files(path, files) for trush in trush_list: fname = os.path.join(path, trush) os.remove(fname) print("{0} is removed.".format(fname))
def plt_double_MAE(self, in_dir, in_dir2, out_dir): """ 2014/01/28 MAEをプロット for Heusler""" for compo in self.compos: print compo dir_List = Bash.find_files(os.path.join(in_dir, compo), 'fixed_*') dir_list_total = [os.path.join(in_dir, compo, x) for x in dir_List] #regular DataA = self.obj(dir_list_total, 'POSCAR', 'OUTCAR_polarized', 'regular') for i in range(1, len(compo)): if compo[i].isupper(): ele_list = [compo[0:i], compo[i:]] DataA.get_enthalpy(*ele_list) DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC100', 'MAE[100-001]') DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC110', 'MAE[110-001]') DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC100', 'OSZICAR_SOC110', 'MAE[110-100]') #inverse dir_list_total = [os.path.join(in_dir2, compo, x) for x in dir_List] DataB = self.obj(dir_list_total, 'POSCAR', 'OUTCAR_polarized', 'inverse') DataB.get_enthalpy(*ele_list) DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC100', 'MAE[100-001]') DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC110', 'MAE[110-001]') DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC100', 'OSZICAR_SOC110', 'MAE[110-100]') plt = PlotResults('Fe$_2$%s' % compo, 3) plt.EneMomMae_CovA(DataA.data_array, 'blue', DataA.label) plt.EneMomMae_CovA(DataB.data_array, 'magenta', DataB.label) pylab.savefig('%s/%s.eps' % (out_dir, compo))
def plot_mae(self, in_dir, out_dir): for dirc in self.dir_list: print(dirc) dir_List = Bash.find_files(os.path.join(in_dir, dirc), 'fixed_*') dir_list_total = [os.path.join(in_dir, dirc, x) for x in dir_List] #regular DataA = self.obj(dir_list_total, 'POSCAR', 'OUTCAR_polarized', 'regular') for i in range(1, len(dirc)): if dirc[i].isupper(): ele_list = [dirc[0:i], dirc[i:]] DataA.get_enthalpy(*ele_list) DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC100', 'MAE[100-001]') DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC110', 'MAE[110-001]') DataA.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC100', 'OSZICAR_SOC110', 'MAE[110-100]') #inverse dir_list_total = [os.path.join(in_dir2, dirc, x) for x in dir_List] DataB = self.obj(dir_list_total, 'POSCAR', 'OUTCAR_polarized', 'inverse') DataB.get_enthalpy(*ele_list) DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC100', 'MAE[100-001]') DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC001', 'OSZICAR_SOC110', 'MAE[110-001]') DataB.add_mae(dir_list_total, 'POSCAR', 'OSZICAR_SOC100', 'OSZICAR_SOC110', 'MAE[110-100]') plt = PlotResults('Fe$_2$%s' % dirc, 3) plt.EneMomMae_CovA(DataA.data_array, 'blue', DataA.label) plt.EneMomMae_CovA(DataB.data_array, 'magenta', DataB.label) pylab.savefig('%s/%s.eps' % (out_dir, dirc))