Python outcar2poscar示例

示例#1

文件： gmice_finalize_copy_run.py 项目： akoufos/matcalc

#Prepare the new simulation locally
os.system("mkdir %s" % stage2)
os.system("cp %sPOTCAR %s" % (stage1, stage2))

#For DOS calculations.
#os.system("cp %sINCAR_dos %sINCAR"%(local,stage2))
#os.system("cp %sKPOINTS_dos %sKPOINTS"%(local,stage2))

#For precision structure refinement. (useful for Enthalpy vs Pressure)
#=======
incar = open("%s/INCAR" % stage1, "r").readlines()
incarprecise = open("%s/INCAR" % stage2, "w")
for line in incar:
    #need to change encut ?
    if "PREC" in line:
        line = "PREC    = HIGH"
    incarprecise.write(line)

#=======

os.system("cp %s/KPOINTS %s" % (stage1, stage2))

outcar2poscar.outcar2poscar(stage1, "%sPOSCAR" % stage2, -1)

#Upload
gmice_up.dir(stage2, remotedir)

#Run!
gmice_run.vasp(remotedir + stage2, stage2[:15].strip("/"), 8)

示例#2

文件： gmice_finalize_copy_run.py 项目： acadien/matcalc

os.system("mkdir %s"%stage2)
os.system("cp %sPOTCAR %s"%(stage1,stage2))

#For DOS calculations.
#os.system("cp %sINCAR_dos %sINCAR"%(local,stage2))
#os.system("cp %sKPOINTS_dos %sKPOINTS"%(local,stage2))

#For precision structure refinement. (useful for Enthalpy vs Pressure)
#=======
incar=open("%s/INCAR"%stage1,"r").readlines()
incarprecise=open("%s/INCAR"%stage2,"w")
for line in incar:
    #need to change encut ?
    if "PREC" in line:
        line="PREC    = HIGH"
    incarprecise.write(line)


#=======


os.system("cp %s/KPOINTS %s"%(stage1,stage2))

outcar2poscar.outcar2poscar(stage1,"%sPOSCAR"%stage2,-1)

#Upload 
gmice_up.dir(stage2,remotedir)

#Run!
gmice_run.vasp(remotedir+stage2,stage2[:15].strip("/"),8)

示例#3

文件： vaspcopy_finalize.py 项目： akoufos/matcalc

    open(kpointfil)
except IOError:
    print "Error: Unable to locate initial KPOINT file."
    exit(0)

os.mkdir(finaldir)

comm = ['cp', initdir + "INCAR", finaldir + "INCAR"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)
#comm=['cp',initdir+"POSCAR",finaldir+"POSCAR"]
#os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)
comm = ['cp', initdir + "POTCAR", finaldir + "POTCAR"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)

comm = ['cp', kpointfil, finaldir + "KPOINTS"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)

#Change INCAR to highest accuracy and set NSW to 0
incar = open(finaldir + "INCAR", "r").readlines()
for i in range(len(incar)):
    if "PREC" in incar[i]:
        incar[i] = "PREC = high\n"
    if "IBRION" in incar[i]:
        incar[i] = "IBRION = -1\n"
    if "NSW" in incar[i]:
        incar[i] = "NSW = 0\n"
open(finaldir + "INCAR", "w").writelines(incar)

#Make the new POSCAR from the selected configuration in the OUTCAR
outcar2poscar.outcar2poscar(initdir + "OUTCAR", finaldir + "POSCAR", configNum)

示例#4

文件： vaspcopy_finalize.py 项目： acadien/matcalc

    open(kpointfil) 
except IOError:
    print "Error: Unable to locate initial KPOINT file."
    exit(0)

os.mkdir(finaldir)

comm=['cp',initdir+"INCAR",finaldir+"INCAR"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)
#comm=['cp',initdir+"POSCAR",finaldir+"POSCAR"]
#os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)
comm=['cp',initdir+"POTCAR",finaldir+"POTCAR"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)

comm=['cp',kpointfil,finaldir+"KPOINTS"]
os.spawnvpe(os.P_WAIT, 'cp', comm, os.environ)

#Change INCAR to highest accuracy and set NSW to 0
incar=open(finaldir+"INCAR","r").readlines()
for i in range(len(incar)):
    if "PREC" in incar[i]:
        incar[i]="PREC = high\n"
    if "IBRION" in incar[i]:
        incar[i]="IBRION = -1\n"
    if "NSW" in incar[i]:
        incar[i]="NSW = 0\n"
open(finaldir+"INCAR","w").writelines(incar)

#Make the new POSCAR from the selected configuration in the OUTCAR
outcar2poscar.outcar2poscar(initdir+"OUTCAR",finaldir+"POSCAR",configNum)