def test_read_poscar_yaml(self):
filename = "POSCAR.yaml"
cell, poscar_order = read_poscar_yaml(filename)
for s, p in zip(cell.get_symbols(), cell.get_points().T):
print s, p
print write_poscar(cell)
print poscar_order
def setUp(self):
filename = "POSCAR.yaml"
self._cell, poscar_order = read_poscar_yaml(filename)
with open("index.rst", 'w') as w:
w.write(tmpl_index.format(midstart="%d000" % d, midend="%d999" % d))
for num in numbers:
print num
w.write(" mp-{num}\n".format(num=num))
# mp-{num}.rst
for num in numbers:
pretty_formula = ""
with open("/home/togo/autocalc/MP-data/data/mp-%d.dat" % num) as f:
for line in f:
if 'pretty_formula' in line:
pretty_formula = line.split(':')[1].strip()
break
cell = read_poscar_yaml("mp-%d-POSCAR.yaml" % num)[0]
symmetry = get_symmetry(cell)
dos_filename = "mp-%d-dos.png" % num
tprops_filename = "mp-%d-tprops.png" % num
gruneisen_filename = "mp-%d-gruneisen.png" % num
qha_filename = "mp-%d-qha.png" % num
with open("mp-%d.rst" % num, 'w') as w:
today = date.today()
contents = ""
if os.path.exists(dos_filename):
contents += "d"
else:
contents += "."
if os.path.exists(tprops_filename):
