plt.close() except: print 'Fail:' + path print 'Collating plots' os.chdir(mainDir) tablelist = [] tableorder = [ 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Zr', 'Nb_pv', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt' ] for elem in tableorder: for path in checkedList: if elem in path: tablelist.append(path) collate_plots(tablelist, 'dos.png', 'dos.png') ################# summary spreadsheet ################# #Open data files os.chdir(dir) file = open('elements', 'r') elements = nstrip(file.readlines()) file.close() print elements file = open('energies', 'r') energies = nstrip(file.readlines()) file.close()
for path in checkedList: try: vasputil_dosplot([], ["DOSCAR"], path) #options, args, dir except: print 'Fail:'+ path print 'Collating plots' os.chdir(mainDir) tablelist = [] tableorder = ['Ti','V','Cr','Mn','Fe','Co','Ni', 'Zr','Nb_pv','Mo','Tc','Ru','Rh','Pd', 'Hf','Ta','W','Re','Os','Ir','Pt'] for elem in tableorder: for path in checkedList: if elem in path: tablelist.append(path) collate_plots(tablelist,'dos.png','stretch_dos.png') ################# summary spreadsheet ################# #Open data files os.chdir(dir) file = open('elements','r') elements = nstrip(file.readlines()) file.close() print elements file = open('energies','r') energies = nstrip(file.readlines()) file.close()
"Rh", "Pd", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", ] for elem in tableorder: for path in checkedList: if elem in path: tablelist.append(path) collate_plots(tablelist, "dos.png", "dos.png") ################# summary spreadsheet ################# # Open data files os.chdir(dir) file = open("elements", "r") elements = nstrip(file.readlines()) file.close() print elements file = open("energies", "r") energies = nstrip(file.readlines()) file.close()
try: vasputil_dosplot([], ["DOSCAR"], path) #options, args, dir except: print 'Fail:' + path print 'Collating plots' os.chdir(mainDir) tablelist = [] tableorder = [ 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Zr', 'Nb_pv', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt' ] for elem in tableorder: for path in checkedList: if elem in path: tablelist.append(path) collate_plots(tablelist, 'dos.png', 'stretch_dos.png') ################# summary spreadsheet ################# #Open data files os.chdir(dir) file = open('elements', 'r') elements = nstrip(file.readlines()) file.close() print elements file = open('energies', 'r') energies = nstrip(file.readlines()) file.close()