def test_relax2_copy(self):
ct = CopyVaspOutputs(calc_dir=self.relax2_outdir, additional_files=["IBZKPT"])
ct.run_task({})
files = ["INCAR", "KPOINTS", "POTCAR", "POSCAR", "IBZKPT"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
def test_missing_kpoints_copy(self):
ct = CopyVaspOutputs(calc_dir=self.nokpts_outdir)
ct.run_task({})
files = ["INCAR", "POTCAR", "POSCAR"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL", "KPOINTS"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
def test_gzip_copy(self):
ct = CopyVaspOutputs(calc_dir=self.gzip_outdir)
ct.run_task({})
files = ["INCAR", "KPOINTS", "POTCAR", "POSCAR"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(scratch_dir, f)))
def test_relax2_copy(self):
ct = CopyVaspOutputs(calc_dir=self.relax2_outdir,
additional_files=["IBZKPT"])
ct.run_task({})
files = ["INCAR", "KPOINTS", "POTCAR", "POSCAR", "IBZKPT"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
def test_plain_copy(self):
ct = CopyVaspOutputs(calc_dir=self.plain_outdir)
ct.run_task({})
files = ["INCAR", "KPOINTS", "POSCAR", "POTCAR", "OUTCAR"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL", "IBZKPT"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
# make sure CONTCAR was copied properly
with open(os.path.join(self.plain_outdir, "CONTCAR")) as f1:
with open(os.path.join(self.scratch_dir, "POSCAR")) as f2:
self.assertEqual(f1.read(), f2.read())
def test_plain_copy(self):
ct = CopyVaspOutputs(calc_dir=self.plain_outdir)
ct.run_task({})
files = ["INCAR", "KPOINTS", "POSCAR", "POTCAR", "OUTCAR"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL", "IBZKPT"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
# make sure CONTCAR was copied properly
with open(os.path.join(self.plain_outdir, "CONTCAR")) as f1:
with open(os.path.join(self.scratch_dir, "POSCAR")) as f2:
self.assertEqual(f1.read(), f2.read())
def test_plain_copy_more(self):
ct = CopyVaspOutputs(calc_dir=self.plain_outdir,
contcar_to_poscar=False,
additional_files=["IBZKPT"])
ct.run_task({})
files = ["INCAR", "KPOINTS", "POSCAR", "POTCAR", "IBZKPT"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
# make sure CONTCAR was NOT copied and POSCAR was instead copied
with open(os.path.join(self.plain_outdir, "POSCAR")) as f1:
with open(os.path.join(self.scratch_dir, "POSCAR")) as f2:
self.assertEqual(f1.read(), f2.read())
def test_plain_copy_more(self):
ct = CopyVaspOutputs(calc_dir=self.plain_outdir,
contcar_to_poscar=False,
additional_files=["IBZKPT"])
ct.run_task({})
files = ["INCAR", "KPOINTS", "POSCAR", "POTCAR", "IBZKPT"]
for f in files:
self.assertTrue(os.path.exists(os.path.join(self.scratch_dir, f)))
no_files = ["CONTCAR", "EIGENVAL"]
for f in no_files:
self.assertFalse(os.path.exists(os.path.join(self.scratch_dir, f)))
# make sure CONTCAR was NOT copied and POSCAR was instead copied
with open(os.path.join(self.plain_outdir, "POSCAR")) as f1:
with open(os.path.join(self.scratch_dir, "POSCAR")) as f2:
self.assertEqual(f1.read(), f2.read())
