def test_postprocess(self): neb_outputs = ['INCAR', 'KPOINTS', 'POTCAR', 'vasprun.xml'] neb_sub_outputs = [ 'CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR', 'EIGENVAL', 'IBZKPT', 'PCDAT', 'POSCAR', 'REPORT', 'PROCAR', 'OSZICAR', 'OUTCAR', 'WAVECAR', 'XDATCAR' ] os.chdir(os.path.join(test_dir, 'postprocess_neb')) postprocess_neb = os.path.abspath(".") v = VaspNEBJob("hello", final=False, suffix=".test") v.postprocess() for f in neb_outputs: self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f)) sub_folders = glob.glob("[0-9][0-9]") for sf in sub_folders: os.chdir(os.path.join(postprocess_neb, sf)) for f in neb_sub_outputs: if os.path.exists(f): self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f))
def test_postprocess(self): neb_outputs = ["INCAR", "KPOINTS", "POTCAR", "vasprun.xml"] neb_sub_outputs = [ "CHG", "CHGCAR", "CONTCAR", "DOSCAR", "EIGENVAL", "IBZKPT", "PCDAT", "POSCAR", "REPORT", "PROCAR", "OSZICAR", "OUTCAR", "WAVECAR", "XDATCAR", ] with cd(os.path.join(test_dir, "postprocess_neb")): postprocess_neb = os.path.abspath(".") v = VaspNEBJob("hello", final=False, suffix=".test") v.postprocess() for f in neb_outputs: self.assertTrue(os.path.isfile(f"{f}.test")) os.remove(f"{f}.test") sub_folders = glob.glob("[0-9][0-9]") for sf in sub_folders: os.chdir(os.path.join(postprocess_neb, sf)) for f in neb_sub_outputs: if os.path.exists(f): self.assertTrue(os.path.isfile(f"{f}.test")) os.remove(f"{f}.test")
def test_postprocess(self): neb_outputs = ['INCAR', 'KPOINTS', 'POTCAR', 'vasprun.xml'] neb_sub_outputs = ['CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR', 'EIGENVAL', 'IBZKPT', 'PCDAT', 'POSCAR', 'REPORT', 'PROCAR', 'OSZICAR', 'OUTCAR', 'WAVECAR', 'XDATCAR'] with cd(os.path.join(test_dir, 'postprocess_neb')): postprocess_neb = os.path.abspath(".") v = VaspNEBJob("hello", final=False, suffix=".test") v.postprocess() for f in neb_outputs: self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f)) sub_folders = glob.glob("[0-9][0-9]") for sf in sub_folders: os.chdir(os.path.join(postprocess_neb, sf)) for f in neb_sub_outputs: if os.path.exists(f): self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f))