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'
