def test_vasp_incar_setup(self):
my_structure = pymatgen.io.vaspio.Poscar.from_file("structure/POSCAR_LNO").structure
kdict = dict()
kdict["mast_xc"] = "pw91"
kdict["mast_pp_setup"] = {"La": "La", "Ni": "Ni_pv", "O": "O_s"}
kdict["IBRION"] = 3
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
mypos = myvc._vasp_poscar_setup()
mypot = myvc._vasp_potcar_setup(mypos)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_notags"))
self.assertEqual(myincar, incar_compare)
#
kdict["ENCUT"] = 100
kdict["mast_multiplyencut"] = 1.1
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_encut"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("ENCUT")
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_multiply_110"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("mast_multiplyencut")
kdict["mast_charge"] = -2
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_charge_neg"))
self.assertEqual(myincar, incar_compare)
#
kdict["mast_charge"] = 2
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_charge_pos"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("mast_charge")
kdict["mast_setmagmom"] = "3 5 2"
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_setmagmom"))
self.assertEqual(myincar, incar_compare)
#
kdict[
"mast_setmagmom"
] = "-1 -2 3 1 2 3 1 2 7 8 7 8 7 8 7 8 5 4 3 2 1 1 2 3 4 5 -5 -4 -3 -2 -1 1 2 3 4 5 4 4 4 -4"
myvc = VaspChecker(name="childdir", program_keys=kdict, structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(os.path.join(testdir, "files", "INCAR_setmagmom_indiv"))
self.assertEqual(myincar, incar_compare)
def test_vasp_potcar_setup(self):
kdict = dict()
kdict["mast_xc"] = "pbe"
my_poscar = pymatgen.io.vaspio.Poscar.from_file("structure/POSCAR_Al")
myvc = VaspChecker(name="childdir", program_keys=kdict)
mypotcar = myvc._vasp_potcar_setup(my_poscar)
mypotcar = pymatgen.io.vaspio.Potcar.from_file("childdir/POTCAR")
potcar_compare = pymatgen.io.vaspio.Potcar.from_file("files/POTCAR_Al_PBE")
self.assertEqual(potcar_compare[0], mypotcar[0])
kdict["mast_xc"] = "pw91"
kdict["mast_pp_setup"] = {"La": "La", "Ni": "Ni_pv", "O": "O_s"}
my_poscar = pymatgen.io.vaspio.Poscar.from_file("structure/POSCAR_LNO")
myvc = VaspChecker(name="childdir", program_keys=kdict)
mypotcar = myvc._vasp_potcar_setup(my_poscar)
mypotcar = pymatgen.io.vaspio.Potcar.from_file("childdir/POTCAR")
potcar_compare = pymatgen.io.vaspio.Potcar.from_file("files/POTCAR_LNO_PW91")
self.assertEqual(potcar_compare[0], mypotcar[0])
def test_vasp_potcar_setup(self):
kdict = dict()
kdict['mast_xc'] = "pbe"
my_poscar = pymatgen.io.vaspio.Poscar.from_file("structure/POSCAR_Al")
myvc = VaspChecker(name="childdir", program_keys=kdict)
mypotcar = myvc._vasp_potcar_setup(my_poscar)
mypotcar = pymatgen.io.vaspio.Potcar.from_file("childdir/POTCAR")
potcar_compare = pymatgen.io.vaspio.Potcar.from_file(
"files/POTCAR_Al_PBE")
self.assertEqual(potcar_compare[0], mypotcar[0])
kdict['mast_xc'] = "pw91"
kdict['mast_pp_setup'] = {'La': 'La', 'Ni': 'Ni_pv', 'O': 'O_s'}
my_poscar = pymatgen.io.vaspio.Poscar.from_file("structure/POSCAR_LNO")
myvc = VaspChecker(name="childdir", program_keys=kdict)
mypotcar = myvc._vasp_potcar_setup(my_poscar)
mypotcar = pymatgen.io.vaspio.Potcar.from_file("childdir/POTCAR")
potcar_compare = pymatgen.io.vaspio.Potcar.from_file(
"files/POTCAR_LNO_PW91")
self.assertEqual(potcar_compare[0], mypotcar[0])
def test_vasp_incar_setup(self):
my_structure = pymatgen.io.vaspio.Poscar.from_file(
"structure/POSCAR_LNO").structure
kdict = dict()
kdict['mast_xc'] = "pw91"
kdict['mast_pp_setup'] = {'La': 'La', 'Ni': 'Ni_pv', 'O': 'O_s'}
kdict['IBRION'] = 3
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
mypos = myvc._vasp_poscar_setup()
mypot = myvc._vasp_potcar_setup(mypos)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_notags"))
self.assertEqual(myincar, incar_compare)
#
kdict['ENCUT'] = 100
kdict['mast_multiplyencut'] = 1.1
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_encut"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("ENCUT")
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_multiply_110"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("mast_multiplyencut")
kdict["mast_charge"] = -2
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_charge_neg"))
self.assertEqual(myincar, incar_compare)
#
kdict["mast_charge"] = 2
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_charge_pos"))
self.assertEqual(myincar, incar_compare)
#
kdict.pop("mast_charge")
kdict["mast_setmagmom"] = "3 5 2"
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_setmagmom"))
self.assertEqual(myincar, incar_compare)
#
kdict[
"mast_setmagmom"] = "-1 -2 3 1 2 3 1 2 7 8 7 8 7 8 7 8 5 4 3 2 1 1 2 3 4 5 -5 -4 -3 -2 -1 1 2 3 4 5 4 4 4 -4"
myvc = VaspChecker(name="childdir",
program_keys=kdict,
structure=my_structure)
myvc._vasp_incar_setup(mypot, mypos)
myincar = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "childdir", "INCAR"))
incar_compare = pymatgen.io.vaspio.Incar.from_file(
os.path.join(testdir, "files", "INCAR_setmagmom_indiv"))
self.assertEqual(myincar, incar_compare)
