def test_molecular_2d(self):
# print("test_molecular_2d")
struc = molecular_crystal_2D(20, ["H2O"], [4], 1.0)
cif = struc.to_file()
self.assertTrue(struc.valid)
struc = molecular_crystal_1D(20, ["H2O"], [4], 1.0)
cif = struc.to_file()
self.assertTrue(struc.valid)
def test_molecular_1D():
global outstructs
global outstrings
print(
"=== Testing generation of molecular 1D crystals. This may take some time. ==="
)
from time import time
from spglib import get_symmetry_dataset
from pyxtal.symmetry import get_rod
from pyxtal.molecular_crystal import molecular_crystal_1D
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
slow = []
failed = []
print(" Rod group | Gen sg. (SPG) | Gen. sg (PMG) |Time Elapsed")
skip = [] # slow to generate
for num in range(1, 76):
if num not in skip:
multiplicity = len(
get_rod(num)[0]) # multiplicity of the general position
start = time()
rand_crystal = molecular_crystal_1D(num, ["H2O"], [multiplicity],
4.0)
end = time()
timespent = np.around((end - start), decimals=2)
t = str(timespent)
if len(t) == 3:
t += "0"
t += " s"
if timespent >= 1.0:
t += " ~"
if timespent >= 3.0:
t += "~"
if timespent >= 10.0:
t += "~"
if timespent >= 60.0:
t += "~"
slow.append(num)
if rand_crystal.valid:
try:
ans1 = get_symmetry_dataset(rand_crystal.spg_struct,
symprec=1e-1)
except:
ans1 = "???"
if ans1 is None or ans1 == "???":
ans1 = "???"
else:
ans1 = ans1["number"]
sga = SpacegroupAnalyzer(rand_crystal.struct)
try:
ans2 = sga.get_space_group_number()
except:
ans2 = "???"
if ans2 is None:
ans2 = "???"
check = True
# output cif files for incorrect space groups
if check is True:
if check_struct_group(rand_crystal, num, dim=1):
pass
else:
t += " xxxxx"
outstructs.append(rand_crystal.struct)
outstrings.append(
str("1D_Molecular_" + str(num) + ".vasp"))
print("\t" + str(num) + "\t|\t" + str(ans1) + "\t|\t" +
str(ans2) + "\t|\t" + t)
else:
print("~~~~ Error: Could not generate layer group " +
str(num) + " after " + t)
failed.append(num)
if slow != []:
print(
"~~~~ The following layer groups took more than 60 seconds to generate:"
)
for i in slow:
print(" " + str(i))
if failed != []:
print("~~~~ The following layer groups failed to generate:")
for i in failed:
print(" " + str(i))
def from_random(
self,
dim=3,
group=None,
species=None,
numIons=None,
factor=1.1,
thickness=None,
area=None,
lattice=None,
sites=None,
conventional=True,
diag=False,
t_factor=1.0,
max_count=10,
force_pass=False,
):
if self.molecular:
prototype = "molecular"
else:
prototype = "atomic"
tm = Tol_matrix(prototype=prototype, factor=t_factor)
count = 0
quit = False
while True:
count += 1
if self.molecular:
if dim == 3:
struc = molecular_crystal(group,
species,
numIons,
factor,
lattice=lattice,
sites=sites,
conventional=conventional,
diag=diag,
tm=tm)
elif dim == 2:
struc = molecular_crystal_2D(group,
species,
numIons,
factor,
thickness=thickness,
sites=sites,
conventional=conventional,
tm=tm)
elif dim == 1:
struc = molecular_crystal_1D(group,
species,
numIons,
factor,
area=area,
sites=sites,
conventional=conventional,
tm=tm)
else:
if dim == 3:
struc = random_crystal(group, species, numIons, factor,
lattice, sites, conventional, tm)
elif dim == 2:
struc = random_crystal_2D(group, species, numIons, factor,
thickness, lattice, sites,
conventional, tm)
elif dim == 1:
struc = random_crystal_1D(group, species, numIons, factor,
area, lattice, sites,
conventional, tm)
else:
struc = random_cluster(group, species, numIons, factor,
lattice, sites, tm)
if force_pass:
quit = True
break
elif struc.valid:
quit = True
break
if count >= max_count:
raise RuntimeError(
"It takes long time to generate the structure, check inputs"
)
if quit:
self.valid = struc.valid
self.dim = dim
try:
self.lattice = struc.lattice
if self.molecular:
self.numMols = struc.numMols
self.molecules = struc.molecules
self.mol_sites = struc.mol_sites
self.diag = struc.diag
else:
self.numIons = struc.numIons
self.species = struc.species
self.atom_sites = struc.atom_sites
self.group = struc.group
self.PBC = struc.PBC
self.source = 'random'
self.factor = struc.factor
self.number = struc.number
self._get_formula()
except:
pass