dirs= sorted([d for d in os.listdir(os.getcwd()) if os.path.isdir(d)]) #standardout = sys.__stdout__ #sys.stdout = open('testvasp.dat', 'w') for dir in dirs: print print dir +' ***************' if testfile in os.listdir(dir): currdir = maindir + dir +'/' os.chdir(currdir) print currdir file1 = open(testfile,'r') vaspout = file1.readlines() file1.close() for i in [4,5,6,7]: print vaspout[i].replace('\n','') kmesh = km.getkpts_vasp(currdir) print kmesh, kmesh[0]*kmesh[1]*kmesh[2] [descriptor, scale, reallatt, natoms, type_pos, positions] [natoms,reallatt,reciplatt] = km.readposcar('POSCAR',currdir) Nkppra = 10000 N = np.rint(Nkppra/natoms).astype(int) print 'natoms', natoms print 'reciplatt' print reciplatt print 'mesh', km.svmesh(N,reciplatt) # os.system('grep -i "bad news" slurm*') # os.system('grep -i kpts slurm*') # os.system('grep -i exceed slurm*') # os.system('grep -i sgrcon slurm*') # os.system('grep -i bad vasp.out') # print subprocess.call(['grep','-i','bad','vasp.out']) # slurm = os.system('find slurm*')
dirs = sorted([d for d in os.listdir(os.getcwd()) if os.path.isdir(d)]) #standardout = sys.__stdout__ #sys.stdout = open('testvasp.dat', 'w') for dir in dirs: print print dir + ' ***************' if testfile in os.listdir(dir): currdir = maindir + dir + '/' os.chdir(currdir) print currdir file1 = open(testfile, 'r') vaspout = file1.readlines() file1.close() for i in [4, 5, 6, 7]: print vaspout[i].replace('\n', '') kmesh = km.getkpts_vasp(currdir) print kmesh, kmesh[0] * kmesh[1] * kmesh[2] [descriptor, scale, reallatt, natoms, type_pos, positions][natoms, reallatt, reciplatt] = km.readposcar('POSCAR', currdir) Nkppra = 10000 N = np.rint(Nkppra / natoms).astype(int) print 'natoms', natoms print 'reciplatt' print reciplatt print 'mesh', km.svmesh(N, reciplatt) # os.system('grep -i "bad news" slurm*') # os.system('grep -i kpts slurm*') # os.system('grep -i exceed slurm*') # os.system('grep -i sgrcon slurm*') # os.system('grep -i bad vasp.out')
for dir in dirs: if testfile in os.listdir(dir): print print dir file1 = open(maindir + dir + '/' + testfile, 'r') poscar = file1.readlines() file1.close() if len(poscar) > 0: scale = np.sum(np.array(float(poscar[1]))) # print 'natoms', np.array(poscar[5].split(),dtype=np.int16) N = np.rint( Nkppra / np.sum(np.array(poscar[5].split(), dtype=np.int16))).astype( int) # number of kpts desired reallatt[0, :] = np.array(poscar[2].split()) reallatt[1, :] = np.array(poscar[3].split()) reallatt[2, :] = np.array(poscar[4].split()) reallatt = scale * reallatt.astype(np.float) # print reallatt reciplatt = 2 * np.pi * np.transpose(np.linalg.inv(reallatt)) # print reciplatt mesh_ns = km.svmesh(N, reciplatt) print mesh_ns, 's/v method' if 'KPOINTS.relax1' in os.listdir(dir): os.chdir(dir) os.system('cp KPOINTS.relax1 KPOINTS') os.chdir(maindir) print km.getkpts_vasp(dir), 'Aflow' # writekpts_vasp(dir, mesh_ns) # print 'Done'
reallatt = np.zeros((3,3)) os.chdir(maindir) dirs= sorted([d for d in os.listdir(os.getcwd()) if os.path.isdir(d)]) for dir in dirs: if testfile in os.listdir(dir): print print dir file1 = open(maindir+dir+'/'+testfile,'r') poscar = file1.readlines() file1.close() if len(poscar) >0: scale = np.sum(np.array(float(poscar[1]))) # print 'natoms', np.array(poscar[5].split(),dtype=np.int16) N = np.rint(Nkppra/np.sum(np.array(poscar[5].split(),dtype=np.int16))).astype(int) # number of kpts desired reallatt[0,:] = np.array(poscar[2].split()) reallatt[1,:] = np.array(poscar[3].split()) reallatt[2,:] = np.array(poscar[4].split()) reallatt = scale*reallatt.astype(np.float) # print reallatt reciplatt = 2*np.pi*np.transpose(np.linalg.inv(reallatt)) # print reciplatt mesh_ns = km.svmesh(N,reciplatt) print mesh_ns, 's/v method' if 'KPOINTS.relax1' in os.listdir(dir): os.chdir(dir) os.system('cp KPOINTS.relax1 KPOINTS') os.chdir(maindir) print km.getkpts_vasp(dir), 'Aflow' # writekpts_vasp(dir, mesh_ns) # print 'Done'