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):