def make_atoms(index, lines, key, cell):
"""Scan through lines to get the atomic positions."""
atoms = Atoms()
if key == 'Cartesian axes':
for line in lines[index + 3:]:
entries = line.split()
if len(entries) == 0:
break
symbol = entries[1][:-1]
x = float(entries[6])
y = float(entries[7])
z = float(entries[8])
atoms.append(Atom(symbol, (x, y, z)))
atoms.set_cell(cell)
elif key == 'ATOMIC_POSITIONS (crystal)':
for line in lines[index + 1:]:
entries = line.split()
if len(entries) == 0 or (entries[0] == 'End'):
break
symbol = entries[0][:-1]
x = float(entries[1])
y = float(entries[2])
z = float(entries[3])
atoms.append(Atom(symbol, (x, y, z)))
atoms.set_cell(cell, scale_atoms=True)
# Energy is located after positions.
energylines = [
number for number, line in enumerate(lines)
if ('!' in line and 'total energy' in line)
]
energyline = min([n for n in energylines if n > index])
energy = float(lines[energyline].split()[-2]) * units.Ry
# Forces are located after positions.
forces = np.zeros((len(atoms), 3))
forcelines = [
number for number, line in enumerate(lines)
if 'Forces acting on atoms (Ry/au):' in line
]
forceline = min([n for n in forcelines if n > index])
for line in lines[forceline + 4:]:
words = line.split()
if len(words) == 0:
break
fx = float(words[-3])
fy = float(words[-2])
fz = float(words[-1])
atom_number = int(words[1]) - 1
forces[atom_number] = (fx, fy, fz)
forces *= units.Ry / units.Bohr
calc = SinglePointCalculator(atoms, energy=energy, forces=forces)
atoms.set_calculator(calc)
return atoms
def _read_geometry(content):
"""Helper to read geometry, returns a list of Atoms"""
atom_list = []
for entry in content:
entry = entry.split()
# Get letters for element symbol
el = [char.lower() for char in entry[0] if char.isalpha()]
el = "".join(el).capitalize()
# Get positions
pos = [float(x) for x in entry[1:4]]
if el in atomic_numbers.keys():
atom_list.append(Atom(el, pos))
else:
atom_list.append(Atom('X', pos))
return atom_list
def read_pdb(fileobj, index=-1):
"""Read PDB files.
The format is assumed to follow the description given in
http://www.wwpdb.org/documentation/format32/sect9.html."""
if isinstance(fileobj, str):
fileobj = open(fileobj)
images = []
atoms = Atoms()
for line in fileobj.readlines():
if line.startswith('ATOM') or line.startswith('HETATM'):
try:
# Atom name is arbitrary and does not necessarily contain the element symbol.
# The specification requires the element symbol to be in columns 77+78.
symbol = line[76:78].strip().lower().capitalize()
words = line[30:55].split()
position = np.array([float(words[0]),
float(words[1]),
float(words[2])])
atoms.append(Atom(symbol, position))
except:
pass
if line.startswith('ENDMDL'):
images.append(atoms)
atoms = Atoms()
if len(images) == 0:
images.append(atoms)
return images[index]
def read_pdb(fileobj, index=-1):
"""Read PDB files.
The format is assumed to follow the description given in
http://www.wwpdb.org/documentation/format32/sect9.html."""
if isinstance(fileobj, str):
fileobj = open(fileobj)
atoms = Atoms()
for line in fileobj.readlines():
if line.startswith('ATOM') or line.startswith('HETATM'):
try:
symbol = line[12:16].strip()
# we assume that the second character is a label
# in case that it is upper case
if len(symbol) > 1 and symbol[1].isupper():
symbol = symbol[0]
words = line[30:55].split()
position = np.array(
[float(words[0]),
float(words[1]),
float(words[2])])
atoms.append(Atom(symbol, position))
except:
pass
return atoms
def build_atoms(positions, method, cell, alat):
"""Creates the atoms for a quantum espresso in file."""
if method != 'crystal':
raise NotImplementedError('Only supported for crystal method of '
'ATOMIC_POSITIONS, not %s.' % method)
atoms = Atoms()
for el, (x, y, z) in positions:
atoms.append(Atom(el, (x, y, z)))
cell *= f2f(alat) * units.Bohr
atoms.set_cell(cell, scale_atoms=True)
return atoms
def json_to_ase(datarow):
"""
An extended *mpds_client* static *compile_crystal* method
for handling the disordered structures
in an oversimplified, very narrow-purpose way
"""
if not datarow or not datarow[-1]:
return None, "No structure found"
occs_noneq, cell_abc, sg_n, setting, basis_noneq, els_noneq = \
datarow[-6], datarow[-5], int(datarow[-4]), datarow[-3], datarow[-2], datarow[-1]
occ_data = None
if any([occ != 1 for occ in occs_noneq]):
partial_pos, occ_data = {}, {}
for n in range(len(occs_noneq) - 1, -1, -1):
if occs_noneq[n] != 1:
disordered_pos = basis_noneq.pop(n)
disordered_el = els_noneq.pop(n)
partial_pos.setdefault(tuple(disordered_pos),
{})[disordered_el] = occs_noneq[n]
for xyz, occs in partial_pos.items():
index = len(els_noneq)
els_noneq.append(sorted(occs.keys())[0])
basis_noneq.append(xyz)
occ_data[index] = occs
atom_data = []
setting = 2 if setting == '2' else 1
for n, xyz in enumerate(basis_noneq):
atom_data.append(Atom(els_noneq[n], tuple(xyz), tag=n))
if not atom_data:
return None, "No atoms found"
try:
return crystal(
atom_data,
spacegroup=sg_n,
cellpar=cell_abc,
primitive_cell=True,
setting=setting,
onduplicates='error',
info=dict(disordered=occ_data) if occ_data else {}), None
except:
return None, "ASE cannot handle structure"
def read_pdb(fileobj, index=-1):
"""Read PDB files.
The format is assumed to follow the description given in
http://www.wwpdb.org/documentation/format32/sect8.html and
http://www.wwpdb.org/documentation/format32/sect9.html."""
if isinstance(fileobj, str):
fileobj = open(fileobj)
images = []
orig = np.identity(3)
trans = np.zeros(3)
atoms = Atoms()
for line in fileobj.readlines():
if line.startswith('CRYST1'):
cellpar = [float(word) for word in line[6:54].split()]
atoms.set_cell(cellpar_to_cell(cellpar))
for c in range(3):
if line.startswith('ORIGX' + '123'[c]):
pars = [float(word) for word in line[10:55].split()]
orig[c] = pars[:3]
trans[c] = pars[3]
if line.startswith('ATOM') or line.startswith('HETATM'):
try:
# Atom name is arbitrary and does not necessarily contain the element symbol.
# The specification requires the element symbol to be in columns 77+78.
symbol = line[76:78].strip().lower().capitalize()
words = line[30:55].split()
position = np.array(
[float(words[0]),
float(words[1]),
float(words[2])])
position = np.dot(orig, position) + trans
atoms.append(Atom(symbol, position))
except:
pass
if line.startswith('ENDMDL'):
images.append(atoms)
atoms = Atoms()
if len(images) == 0:
images.append(atoms)
return images[index]
def read_proteindatabank(fileobj, index=-1):
"""Read PDB files."""
if isinstance(fileobj, basestring):
fileobj = open(fileobj)
images = []
orig = np.identity(3)
trans = np.zeros(3)
atoms = Atoms()
for line in fileobj.readlines():
if line.startswith('CRYST1'):
cellpar = [float(word) for word in line[6:54].split()]
atoms.set_cell(cellpar_to_cell(cellpar))
atoms.pbc = True
for c in range(3):
if line.startswith('ORIGX' + '123'[c]):
pars = [float(word) for word in line[10:55].split()]
orig[c] = pars[:3]
trans[c] = pars[3]
if line.startswith('ATOM') or line.startswith('HETATM'):
try:
# Atom name is arbitrary and does not necessarily
# contain the element symbol. The specification
# requires the element symbol to be in columns 77+78.
symbol = line[76:78].strip().lower().capitalize()
words = line[30:55].split()
position = np.array(
[float(words[0]),
float(words[1]),
float(words[2])])
position = np.dot(orig, position) + trans
atoms.append(Atom(symbol, position))
except Exception as ex:
warnings.warn(
'Discarding atom when reading PDB file: {}'.format(ex))
if line.startswith('ENDMDL'):
images.append(atoms)
atoms = Atoms()
if len(images) == 0:
images.append(atoms)
return images[index]
def spglib_to_ase(molecule, indices=None):
basis = molecule[1]
atomic_numbers = molecule[2]
if indices == None:
indices = range(0, len(atomic_numbers))
lattice = np.transpose(np.asarray(molecule[0]))
#print(lattice)
ase_molecule = []
for ia in indices:
atomic_symbol = an_to_symbol[atomic_numbers[ia]]
# Have to store in Cartesian
pos = np.matmul(lattice, np.asarray(basis[ia]))
# Fractional
#print(ia, basis[ia])
ase_molecule.append(Atom(atomic_symbol, pos))
return Atoms(ase_molecule, cell=molecule[0])
def read_log(self, file_path=None):
"""
A helper method that allows one to easily parse log files
"""
symbol_dict = {
35: "Br",
17: "Cl",
9: "F",
8: "O",
7: "N",
6: "C",
1: "H",
}
atoms = []
parser = ccread(file_path)
for atom_num, coords in zip(parser.atomnos, parser.atomcoords[-1]):
atoms.append(Atom(symbol=symbol_dict[atom_num], position=coords))
return Atoms(atoms)
def get_atoms_from_xml_output(filename, schema=None, output=None):
"""
Returns an Atoms object constructed from an XML QE file (according to the schema).
:param filename: Name of the XML file to read from or a file descriptor.
:param schema: Optional XML Schema file to use (for default schema is \
found using the schemaLocation attribute of the XML root).
:param output: Optional dictionary containing the output tree of the XML file. \
If provided skips file access and builds Atoms object directly from output dictionary.
:return: An Atoms object.
"""
if output is None:
output = xmlschema.to_dict(filename,
schema=schema,
path="./qes:espresso/output")
a1 = np.array(output["atomic_structure"]["cell"]["a1"])
a2 = np.array(output["atomic_structure"]["cell"]["a2"])
a3 = np.array(output["atomic_structure"]["cell"]["a3"])
a_p = (output["atomic_structure"]["atomic_positions"]["atom"])
atoms = Atoms()
# First define the unit cell from a1, a2, a3 and alat
cell = np.zeros((3, 3))
cell[0] = a1
cell[1] = a2
cell[2] = a3
atoms.set_cell(cell)
# Now the atoms in the unit cell
for atomx in a_p:
# TODO: extend to all possible cases the symbol splitting (for now, only numbering up to 9 work). Not a very common case...
symbol = split_atomic_symbol(atomx['@name'])[0]
x = float(atomx['$'][0])
y = float(atomx['$'][1])
z = float(atomx['$'][2])
atoms.append(Atom(symbol, (x, y, z)))
return atoms
def read_struct_out(fname):
"""Read a siesta struct file"""
from ase.atoms import Atoms, Atom
f = fname
cell = []
for i in range(3):
cell.append([float(x) for x in f.readline().split()])
natoms = int(f.readline())
atoms = Atoms()
for atom in f:
Z, pos_x, pos_y, pos_z = atom.split()[1:]
atoms.append(Atom(int(Z),
position=(float(pos_x), float(pos_y), float(pos_z))))
if len(atoms) != natoms:
raise IOError('Badly structured input file')
atoms.set_cell(cell, scale_atoms=True)
return atoms
def lewis2xyz(lewis,f='SMILES',aromatic=False,dim=2,addH=True):
# Input
# lewis ... smiles format string
# aromatic ... is the system aromatic
# dim ... 2d == 2 and 3d == 3
# Output
# Bonding information
# Lewis pictures
# sdf and xyz files
if f == 'pdb':
m = Chem.MolFromPDBFile(lewis)
if f == 'xyz':
struct = read(lewis)
write('lewis.pdb',struct,'proteindatabank')
m = Chem.MolFromPDBFile(lewis)
if f == 'SMILES':
m = Chem.MolFromSmiles(lewis)
# Change armatic bonds to alternate single and double bonds
if aromatic == True:
if m.GetBondWithIdx(0).GetIsAromatic() == True:
Chem.Kekulize(m)
if addH == True:
m=Chem.AddHs(m)
if dim == 1 or dim == 2:
AllChem.Compute2DCoords(m)
if dim == 3:
AllChem.EmbedMolecule(m)
AllChem.UFFOptimizeMolecule(m)
fods = Atoms()
# core electrons
for atom in m.GetAtoms():
idx = atom.GetIdx()
# atomic number
N = m.GetAtomWithIdx(idx).GetAtomicNum()
# number of valence electrons
V = m.GetAtomWithIdx(idx).GetTotalValence()
# number of radicals
R = atom.GetNumRadicalElectrons()
# formal charge of the atom
F = atom.GetFormalCharge()
# number of core electrons
C = N-V-R-F
# lone pairs
#L = 0
#bonds = atom.GetBonds()
#for b in range(len(bonds)):
# bond_type = bonds[b].GetBondType()
# if str(bond_type) == 'SINGLE':
# L = L + 1
# if str(bond_type) == 'DOUBLE':
# L = L + 2
# if str(bond_type) == 'TRIPLE':
# L = L + 3
#print(V-L)
if C > 0:
pos = m.GetConformer().GetAtomPosition(idx)
offset = 0.002
if C == 1:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
if C == 2:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
if C == 3:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+offset,pos[1]+offset,pos[2]+4*offset]))
if C == 4:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+offset,pos[1]+offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]-40*offset]))
if C == 5:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+offset,pos[1]+offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]-40*offset]))
fods.append(Atom('X',[pos[0]+40*offset,pos[1]+40*offset,pos[2]+offset]))
if C == 6:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+40*offset,pos[1]+40*offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+offset,pos[1]-40*offset,pos[2]-40*offset]))
fods.append(Atom('X',[pos[0]-40*offset,pos[1]+40*offset,pos[2]-40*offset]))
fods.append(Atom('He',[pos[0]-40*offset,pos[1]-40*offset,pos[2]+40*offset]))
if C == 7:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+40*offset,pos[1]+40*offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+offset,pos[1]-40*offset,pos[2]-40*offset]))
fods.append(Atom('X',[pos[0]-40*offset,pos[1]+40*offset,pos[2]-40*offset]))
fods.append(Atom('He',[pos[0]-40*offset,pos[1]-40*offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+42*offset,pos[1]+42*offset,pos[2]+42*offset]))
if C == 8:
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
fods.append(Atom('He',[pos[0]+offset,pos[1]+offset,pos[2]+offset]))
fods.append(Atom('X',[pos[0]+40*offset,pos[1]+40*offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+40*offset,pos[1]-40*offset,pos[2]-40*offset]))
fods.append(Atom('X',[pos[0]-40*offset,pos[1]+40*offset,pos[2]-40*offset]))
fods.append(Atom('He',[pos[0]-40*offset,pos[1]-40*offset,pos[2]+40*offset]))
fods.append(Atom('He',[pos[0]+42*offset,pos[1]+42*offset,pos[2]+42*offset]))
fods.append(Atom('X',[pos[0]+42*offset,pos[1]-42*offset,pos[2]-42*offset]))
# find radicals
for atom in m.GetAtoms():
rad = atom.GetNumRadicalElectrons()
#print(rad)
if rad == 1:
idx = atom.GetIdx()
pos = m.GetConformer().GetAtomPosition(idx)
bonds = atom.GetBonds()
vec_BA_x = 0
vec_BA_y = 0
vec_BA_z = 0
BA = []
for b in range(len(bonds)):
ai = bonds[b].GetBeginAtomIdx()
aj = bonds[b].GetEndAtomIdx()
bond_type = bonds[b].GetBondType()
# Positions
pos_ai = m.GetConformer().GetAtomPosition(ai)
pos_aj = m.GetConformer().GetAtomPosition(aj)
# adding bonding vectors for 3d
vec_BA_x = vec_BA_x + (pos_aj[0]-pos_ai[0])
vec_BA_y = vec_BA_y + (pos_aj[1]-pos_ai[1])
vec_BA_z = vec_BA_z + (pos_aj[2]-pos_ai[2])
# save bonding vectors for 2d
BA.append(np.array([(pos_aj[0]-pos_ai[0]),(pos_aj[1]-pos_ai[1]),(pos_aj[2]-pos_ai[2])]))
if dim == 1:
fods.append(Atom('X',[-1*BA[0][0],-1*BA[0][1],-1*BA[0][2]]))
if dim == 2:
vec = np.cross(BA[0],BA[1])
norm = np.sqrt(vec[0]**2 + vec[1]**2 + vec[2]**2)
pos = vec/norm
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
if dim == 3:
norm = np.sqrt(vec_BA_x**2 + vec_BA_y**2 + vec_BA_z**2)
pos = np.array([-1*vec_BA_x,-1*vec_BA_y,-1*vec_BA_z])/norm
fods.append(Atom('X',[pos[0],pos[1],pos[2]]))
bonds = m.GetBonds()
for b in range(len(bonds)):
ai = bonds[b].GetBeginAtomIdx()
aj = bonds[b].GetEndAtomIdx()
bond_type = bonds[b].GetBondType()
# Positions
pos_ai = m.GetConformer().GetAtomPosition(ai)
pos_aj = m.GetConformer().GetAtomPosition(aj)
# Bondlength
#print('%0.5f' % np.linalg.norm([pos_ai[0]-pos_aj[0],pos_ai[1]-pos_aj[1],pos_ai[2]-pos_aj[2]]))
# Middle of the vector
MP = [(pos_ai[0]+pos_aj[0])/2.,(pos_ai[1]+pos_aj[1])/2.,(pos_ai[2]+pos_aj[2])/2.]
#print('%0.5f %0.5f %0.5f' %(MP[0],MP[1],MP[2]))
# Print positions
#print('%0.5f %0.5f %0.5f' %(pos_ai[0],pos_ai[1],pos_ai[2]))
#print('%0.5f %0.5f %0.5f' %(pos_aj[0],pos_aj[1],pos_aj[2]))
for spin in ['He','X']:
if spin == 'He':
offset = 0.000
if spin == 'X':
#offset = 0.002
offset = 0.02
if str(bond_type) == 'SINGLE':
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]+offset,MP[1]+offset,MP[2]+offset))
fods.append(Atom(spin,[MP[0]+offset,MP[1]+offset,MP[2]+offset]))
if str(bond_type) == 'DOUBLE':
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]+offset,MP[1]+offset,MP[2]+0.5+offset))
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]+offset,MP[1]+offset,MP[2]-0.5+offset))
fods.append(Atom(spin,[MP[0]+offset,MP[1]+offset,MP[2]+0.5+offset]))
fods.append(Atom(spin,[MP[0]+offset,MP[1]+offset,MP[2]-0.5+offset]))
if str(bond_type) == 'TRIPLE':
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]+offset,MP[1]+offset,MP[2]+0.5+offset))
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]+offset,MP[1]+offset,MP[2]-0.5+offset))
#print('%s %0.5f %0.5f %0.5f' %(spin,MP[0]-0.5+offset,MP[1]+offset,MP[2]+offset))
fods.append(Atom(spin,[MP[0]+offset,MP[1]+offset,MP[2]+0.5+offset]))
fods.append(Atom(spin,[MP[0]+offset,MP[1]+offset,MP[2]-0.5+offset]))
fods.append(Atom(spin,[MP[0]-0.5+offset,MP[1]+offset,MP[2]+offset]))
w = Chem.SDWriter('%s.sdf' % 'pylewis')
w.write(m)
w.flush()
# sdf2xyz
struct = read('%s.sdf' % 'pylewis')
struct_fods = Atoms()
struct_fods.extend(struct)
struct_fods.extend(fods)
#print(struct.get_chemical_symbols())
write('%s.xyz' % 'pylewis',struct,'xyz')
write('%s_fods.xyz' % 'pylewis',struct_fods,'xyz')
def calculate_rotors(self, conformer, steps=36, step_size=10.0):
complete = {}
calculators = {}
verified = {}
if len(conformer.torsions) == 0:
logging.info("No torsions to run scans on.")
return {}
for torsion in conformer.torsions:
label = self.submit_rotor(conformer, torsion.index)
logging.info(label)
complete[label] = False
verified[label] = False
done = False
lowest_energy_label = None
conformer_error = False
while not done:
for label in list(complete.keys()):
if not self.check_complete(label):
continue
if done:
continue
complete[label] = True
lowest_conf, continuous, good_slope, opt_count_check = self.verify_rotor( ##################################
conformer, label)
if all([lowest_conf, continuous]):
verified[label] = True
else:
verified[label] = False
if not lowest_conf:
done = True
lowest_energy_label = label
conformer_error = True
continue
elif all(complete.values()):
done = True
if conformer_error:
logging.info(
"A lower energy conformer was found... Going to optimize this insted"
)
for label in list(complete.keys()):
subprocess.call("""scancel -n '{}'""".format(label),
shell=True)
if isinstance(conformer, TS):
file_name = os.path.join(self.directory, "ts",
conformer.reaction_label, "rotors",
lowest_energy_label + ".log")
else:
file_name = os.path.join(self.directory, "species",
conformer.smiles, "rotors",
lowest_energy_label + ".log")
parser = ccread(file_name)
first_is_lowest, min_energy, atomnos, atomcoords = self.check_rotor_lowest_conf(
parser=parser)
symbol_dict = {
17: "Cl",
9: "F",
8: "O",
7: "N",
6: "C",
1: "H",
}
atoms = []
for atom_num, coords in zip(parser.atomnos, parser.atomcoords[-1]):
atoms.append(
Atom(symbol=symbol_dict[atom_num], position=coords))
conformer.ase_molecule = Atoms(atoms)
conformer.update_coords_from("ase")
for index in ["X", "Y", "Z"]:
if index != conformer.index:
logging.info("Setting index of {} to {}...".format(
conformer, index))
conformer.index = index
break
label = self.submit_conformer(conformer)
while not self.check_complete(label):
time.sleep(15)
logging.info(
"Reoptimization complete... performing hindered rotors scans again"
)
return self.calculate_rotors(conformer, steps, step_size)
else:
for label, boolean in list(verified.items()):
if not boolean:
try:
if isinstance(conformer, TS):
file_path = os.path.join(self.directory, "ts",
conformer.reaction_label,
"rotors")
else:
file_path = os.path.join(self.directory, "species",
conformer.smiles,
"rotors")
os.mkdirs(os.path.join(file_path, failures))
except:
pass
move(os.path.join(file_path, label + ".log"),
os.path.join(file_path, "failures", label + ".log"))
return verified
def calculate_rotors(self,
conformer,
calculator,
steps=36,
step_size=10.0):
complete = {}
calculators = {}
verified = {}
for torsion in conformer.torsions:
calc = calculator.get_rotor_calc(
conformer=conformer,
torsion=torsion,
steps=steps,
step_size=step_size,
)
label = self.submit_rotor(conformer=conformer,
ase_calculator=calc,
partition="general")
logging.info(label)
complete[label] = False
calculators[label] = calc
verified[label] = False
done = False
lowest_energy_label = None
conformer_error = False
if len(conformer.torsions) == 0:
logging.info("No torsions to run scans on.")
return {}
while not done:
for label in list(complete.keys()):
if not self.check_complete(label):
continue
if done:
continue
complete[label] = True
ase_calc = calculators[label]
lowest_conf, continuous, good_slope, opt_count_check = self.verify_rotor(
steps=steps, step_size=step_size, ase_calculator=ase_calc)
if all([lowest_conf, continuous]):
verified[label] = True
else:
verified[label] = False
if not lowest_conf:
done = True
lowest_energy_label = label
conformer_error = True
continue
elif all(complete.values()):
done = True
if conformer_error:
logging.info(
"A lower energy conformer was found... Going to optimize this insted"
)
for label in list(complete.keys()):
command = """scancel -n '{}'""".format(label)
ase_calculator = calculators[label]
file_name = os.path.join(ase_calculator.scratch,
lowest_energy_label + ".log")
parser = ccread(file_name)
first_is_lowest, min_energy, atomnos, atomcoords = self.check_rotor_lowest_conf(
parser=parser)
symbol_dict = {
17: "Cl",
9: "F",
8: "O",
7: "N",
6: "C",
1: "H",
}
atoms = []
for atom_num, coords in zip(parser.atomnos, parser.atomcoords[-1]):
atoms.append(
Atom(symbol=symbol_dict[atom_num], position=coords))
conformer.ase_molecule = Atoms(atoms)
conformer.update_coords_from("ase")
if isinstance(conformer, TS):
calc = calculator.get_overall_calc(
conformer, direction=conformer.direction)
calc.scratch = calc.scratch.strip("/conformers")
conformer.direction = "forward"
conformer.index = "X"
label = self.submit_transitionstate(transitionstate=conformer,
ase_calculator=calc)
else:
calc = calculator.get_conformer_calc(conformer)
calc.scratch = calc.scratch.strip("/conformers")
conformer.index = "X"
label = self.submit_conformer(conformer, calc, "general")
while not self.check_complete(label):
os.sleep(15)
logging.info(
"Reoptimization complete... performing hindered rotors scans again"
)
return self.calculate_rotors(conformer, calculator, steps,
step_size)
else:
for label, boolean in list(verified.items()):
if not boolean:
calc = calculators[label]
try:
os.mkdir(os.path.join(calc.scratch, "failures"))
except:
pass
move(
os.path.join(calc.scratch, calc.label + ".log"),
os.path.join(calc.scratch, "failures",
calc.label + ".log"))
return verified
def read_gpaw_text(fileobj, index=-1):
if isinstance(fileobj, str):
fileobj = open(fileobj)
def index_startswith(lines, string):
for i, line in enumerate(lines):
if line.startswith(string):
return i
raise ValueError
lines = fileobj.readlines()
images = []
while True:
try:
i = lines.index('Unit Cell:\n')
except ValueError:
pass
else:
cell = []
pbc = []
for line in lines[i + 3:i + 6]:
words = line.split()
if len(words) == 5: # old format
cell.append(float(words[2]))
pbc.append(words[1] == 'yes')
else: # new format with GUC
cell.append([float(word) for word in words[3:6]])
pbc.append(words[2] == 'yes')
try:
i = lines.index('Positions:\n')
except ValueError:
break
atoms = Atoms(cell=cell, pbc=pbc)
for line in lines[i + 1:]:
words = line.split()
if len(words) != 5:
break
n, symbol, x, y, z = words
symbol = symbol.split('.')[0]
atoms.append(Atom(symbol, [float(x), float(y), float(z)]))
lines = lines[i + 5:]
try:
i = lines.index('-------------------------\n')
except ValueError:
e = None
else:
line = lines[i + 9]
assert line.startswith('Zero Kelvin:')
e = float(line.split()[-1])
try:
ii = index_startswith(lines, 'Fermi Level:')
except ValueError:
eFermi = None
else:
try:
eFermi = float(lines[ii].split()[2])
except ValueError: # we have two Fermi levels
fields = lines[ii].split()
def strip(string):
for rubbish in '[],':
string = string.replace(rubbish, '')
return string
eFermi = [float(strip(fields[2])), float(strip(fields[3]))]
try:
ii = index_startswith(lines, 'Total Charge:')
except ValueError:
q = None
else:
q = float(lines[ii].split()[2])
try:
ii = index_startswith(lines, 'Local Magnetic Moments')
except ValueError:
magmoms = None
else:
magmoms = []
for i in range(ii + 1, ii + 1 + len(atoms)):
iii, magmom = lines[i].split()[:2]
magmoms.append(float(magmom))
try:
ii = lines.index('Forces in eV/Ang:\n')
except ValueError:
f = None
else:
f = []
for i in range(ii + 1, ii + 1 + len(atoms)):
try:
x, y, z = lines[i].split()[-3:]
f.append((float(x), float(y), float(z)))
except (ValueError, IndexError), m:
raise IOError('Malformed GPAW log file: %s' % m)
if len(images) > 0 and e is None:
break
if e is not None or f is not None:
calc = SinglePointDFTCalculator(e, f, None, magmoms, atoms, eFermi)
atoms.set_calculator(calc)
if q is not None:
n = len(atoms)
atoms.set_charges([q / n] * n)
images.append(atoms)
lines = lines[i:]
def xyz_to_database(xyzfile,
num_examples=None,
xyz_format='xyz',
verbose=True,
unit_to_ev=None,
restart=False):
"""
Convert the xyz file to an `ase.db.core.Database`.
Args:
xyzfile: a `str` as the file to parse.
num_examples: a `int` as the maximum number of examples to parse. If None,
all examples in the given file will be saved.
xyz_format: a `str` representing the format of the given xyz file.
verbose: a `bool` indicating whether we should log the parsing progress.
unit_to_ev: a `float` as the unit for converting energies to eV. Defaults
to None so that default units will be used.
restart: a `bool`. If True, the database will be re-built even if already
existed.
Returns:
database: an `ase.db.core.Database`.
auxdict: a `dict` as the auxiliary dict for this database.
"""
if xyz_format.lower() == 'ase':
formatter = _ase_xyz
else:
formatter = _xyz
dbfile = "{}.db".format(splitext(xyzfile)[0])
if isfile(dbfile):
if restart:
remove(dbfile)
else:
auxdict = _load_auxiliary_dict(dbfile)
return connect(name=dbfile), auxdict
unit = unit_to_ev or formatter.default_unit
parse_forces = formatter.parse_forces
count = 0
ai = 0
natoms = 0
stage = 0
atoms = None
num_examples = num_examples or 0
natoms_counter = Counter()
y_min = np.inf
y_max = -np.inf
max_occurs = Counter()
database = connect(name=dbfile)
tic = time.time()
if verbose:
sys.stdout.write("Extract cartesian coordinates ...\n")
with open(xyzfile) as f:
for line in f:
if num_examples and count == num_examples:
break
line = line.strip()
if line == "":
continue
if stage == 0:
if line.isdigit():
natoms = int(line)
atoms = Atoms(calculator=ProvidedCalculator())
if parse_forces:
atoms.info['provided_forces'] = np.zeros((natoms, 3))
natoms_counter[natoms] += 1
stage += 1
elif stage == 1:
m = formatter.energy_patt.search(line)
if m:
if xyz_format.lower() == 'extxyz':
energy = float(m.group(3)) * unit
elif xyz_format.lower() == 'ase':
energy = float(m.group(2)) * unit
atoms.set_cell(
np.reshape([float(x) for x in m.group(1).split()],
(3, 3)))
atoms.set_pbc([
True if x == "T" else False
for x in m.group(3).split()
])
else:
energy = float(m.group(1)) * unit
atoms.info['provided_energy'] = energy
y_min = min(y_min, energy)
y_max = max(y_max, energy)
stage += 1
elif stage == 2:
m = formatter.string_patt.search(line)
if m:
atoms.append(
Atom(symbol=m.group(1),
position=[float(v) for v in m.groups()[1:4]]))
if parse_forces:
atoms.info['provided_forces'][ai, :] = [
float(v) * unit for v in m.groups()[4:7]
]
ai += 1
if ai == natoms:
atoms.calc.calculate()
database.write(atoms)
counter = Counter(atoms.get_chemical_symbols())
for symbol, n in counter.items():
max_occurs[symbol] = max(max_occurs[symbol], n)
ai = 0
stage = 0
count += 1
if verbose and count % 1000 == 0:
sys.stdout.write(
"\rProgress: {:7d} / {:7d} | Speed = {:.1f}".
format(count, num_examples,
count / (time.time() - tic)))
if verbose:
print("")
print("Total time: %.3f s\n" % (time.time() - tic))
# Dump the auxiliary dict.
auxdict = {
"max_occurs": dict(max_occurs),
"y_range": [y_min, y_max],
"natoms_counter": dict(natoms_counter)
}
_save_auxiliary_dict(dbfile, auxdict)
return database, auxdict
from espresso import * # First import the module
from ase.atoms import Atoms, Atom # Import the atoms object from ASE
atoms = Atoms([Atom('H', (0, 0, 0))],
cell = (8, 9, 10))
with Espresso('output/H', # With respect to the directory this script
# is in, this is the directory where the
# calculation will be taking place. The module
# will automatically make the folders necessary.
# Just assure the folder doesn't exist, and if it
# does, that it's empty
atoms=atoms, # This is where we put in the atoms object
ecutwfc=60.0, ecutrho=600.0, # These are the kinetic energy cutoff parameters
# These values determine heavily the convergence
# of your calculation and therefore the time and
# accuracy of your calculation. You should perform
# convergence tests before performing large amounts
# of studies.
kpts=(1, 1, 1), # This is how many kpoints in the x, y, and z
# direction of the unit cell. Similar to ecutwfc
# and ecutrho, the more kpoints the more converged
# and expensive. Testing is recommended.
occupations='smearing', # This is to determing the smearing at electrons
# at the fermi level. Typically we do smearing.
def read_proteindatabank(fileobj, index=-1, read_arrays=True):
"""Read PDB files."""
if isinstance(fileobj, basestring):
fileobj = open(fileobj)
images = []
orig = np.identity(3)
trans = np.zeros(3)
atoms = Atoms()
occ = []
bfactor = []
for line in fileobj.readlines():
if line.startswith('CRYST1'):
cellpar = [
float(line[6:15]), # a
float(line[15:24]), # b
float(line[24:33]), # c
float(line[33:40]), # alpha
float(line[40:47]), # beta
float(line[47:54])
] # gamma
atoms.set_cell(cellpar_to_cell(cellpar))
atoms.pbc = True
for c in range(3):
if line.startswith('ORIGX' + '123'[c]):
orig[c] = [
float(line[10:20]),
float(line[20:30]),
float(line[30:40])
]
trans[c] = float(line[45:55])
if line.startswith('ATOM') or line.startswith('HETATM'):
try:
# Atom name is arbitrary and does not necessarily
# contain the element symbol. The specification
# requires the element symbol to be in columns 77+78.
# Fall back to Atom name for files that do not follow
# the spec, e.g. packmol.
try:
symbol = label_to_symbol(line[76:78].strip())
except (KeyError, IndexError):
symbol = label_to_symbol(line[12:16].strip())
# Don't use split() in case there are no spaces
position = np.array([
float(line[30:38]), # x
float(line[38:46]), # y
float(line[46:54])
]) # z
try:
occ.append(float(line[54:60]))
bfactor.append(float(line[60:66]))
except (IndexError, ValueError):
pass
position = np.dot(orig, position) + trans
atoms.append(Atom(symbol, position))
except Exception as ex:
warnings.warn(
'Discarding atom when reading PDB file: {}\n{}'.format(
line.strip(), ex))
if line.startswith('END'):
# End of configuration reached
# According to the latest PDB file format (v3.30),
# this line should start with 'ENDMDL' (not 'END'),
# but in this way PDB trajectories from e.g. CP2K
# are supported (also VMD supports this format).
if read_arrays and len(occ) == len(atoms):
atoms.set_array('occupancy', np.array(occ))
if read_arrays and len(bfactor) == len(atoms):
atoms.set_array('bfactor', np.array(bfactor))
images.append(atoms)
atoms = Atoms()
occ = []
bfactor = []
if len(images) == 0:
# Single configuration with no 'END' or 'ENDMDL'
if read_arrays and len(occ) == len(atoms):
atoms.set_array('occupancy', np.array(occ))
if read_arrays and len(bfactor) == len(atoms):
atoms.set_array('bfactor', np.array(bfactor))
images.append(atoms)
return images[index]
#!/usr/bin/env python
from xcp2k import CP2K
from ase.atoms import Atom, Atoms
from ase.lattice import bulk
import numpy as np
from multiprocessing import Pool, Process
import os
from ase.eos import EquationOfState
atoms = Atoms([Atom('Pt', (0, 0, 0))])
atoms.pbc = [True, True, True]
datas = []
def run(latt, atoms, datas):
calc = CP2K(label = 'relax/{0}/pt-relax-{0}'.format(latt, latt),
xc = 'PBE',
cpu = 8,
cutoff = 500,
run_type = 'ENERGY_FORCE',
atoms = atoms)
atoms.cell=0.5 * latt * np.array([[1.0, 1.0, 0.0],
[0.0, 1.0, 1.0],
[1.0, 0.0, 1.0]])
atoms = atoms*[2, 2, 2]
atoms.set_calculator(calc)
e = atoms.get_potential_energy()
v = atoms.get_volume()
datas.append([latt, v, e])
print('$data {0:1.2f} {1:1.4f} {2:1.4f}'.format(latt, v, e))
def read_gpaw_text(fileobj, index=-1):
if isinstance(fileobj, str):
fileobj = open(fileobj)
def index_startswith(lines, string):
for i, line in enumerate(lines):
if line.startswith(string):
return i
raise ValueError
lines = fileobj.readlines()
images = []
while True:
try:
i = lines.index('Unit Cell:\n')
except ValueError:
pass
else:
cell = []
pbc = []
for line in lines[i + 3:i + 6]:
words = line.split()
if len(words) == 5: # old format
cell.append(float(words[2]))
pbc.append(words[1] == 'yes')
else: # new format with GUC
cell.append([float(word) for word in words[3:6]])
pbc.append(words[2] == 'yes')
try:
i = lines.index('Positions:\n')
except ValueError:
break
atoms = Atoms(cell=cell, pbc=pbc)
for line in lines[i + 1:]:
words = line.split()
if len(words) != 5:
break
n, symbol, x, y, z = words
symbol = symbol.split('.')[0]
atoms.append(Atom(symbol, [float(x), float(y), float(z)]))
lines = lines[i + 5:]
try:
i = lines.index('-------------------------\n')
except ValueError:
e = None
else:
line = lines[i + 9]
assert line.startswith('Zero Kelvin:')
e = float(line.split()[-1])
try:
ii = index_startswith(lines, 'Fermi Level:')
except ValueError:
eFermi = None
else:
try:
eFermi = float(lines[ii].split()[2])
except ValueError: # we have two Fermi levels
fields = lines[ii].split()
def strip(string):
for rubbish in '[],':
string = string.replace(rubbish, '')
return string
eFermi = [float(strip(fields[2])), float(strip(fields[3]))]
# read Eigenvalues and occupations
ii1 = ii2 = 1e32
try:
ii1 = index_startswith(lines, ' Band Eigenvalues Occupancy')
except ValueError:
pass
try:
ii2 = index_startswith(lines, ' Band Eigenvalues Occupancy')
except ValueError:
pass
ii = min(ii1, ii2)
if ii == 1e32:
kpts = None
else:
ii += 1
words = lines[ii].split()
vals = []
while (len(words) > 2):
vals.append([float(word) for word in words])
ii += 1
words = lines[ii].split()
vals = np.array(vals).transpose()
kpts = [SinglePointKPoint(0, 0)]
kpts[0].eps_n = vals[1]
kpts[0].f_n = vals[2]
if vals.shape[0] > 3:
kpts.append(SinglePointKPoint(0, 1))
kpts[1].eps_n = vals[3]
kpts[1].f_n = vals[4]
# read charge
try:
ii = index_startswith(lines, 'Total Charge:')
except ValueError:
q = None
else:
q = float(lines[ii].split()[2])
# read dipole moment
try:
ii = index_startswith(lines, 'Dipole Moment:')
except ValueError:
dipole = None
else:
line = lines[ii].replace(']', '').replace('[', '')
dipole = np.array([float(c) for c in line.split()[-3:]])
try:
ii = index_startswith(lines, 'Local Magnetic Moments')
except ValueError:
magmoms = None
else:
magmoms = []
for i in range(ii + 1, ii + 1 + len(atoms)):
iii, magmom = lines[i].split()[:2]
magmoms.append(float(magmom))
try:
ii = lines.index('Forces in eV/Ang:\n')
except ValueError:
f = None
else:
f = []
for i in range(ii + 1, ii + 1 + len(atoms)):
try:
x, y, z = lines[i].split()[-3:]
f.append((float(x), float(y), float(z)))
except (ValueError, IndexError), m:
raise IOError('Malformed GPAW log file: %s' % m)
if len(images) > 0 and e is None:
break
if e is not None or f is not None:
calc = SinglePointDFTCalculator(e, f, None, magmoms, atoms, eFermi)
if kpts is not None:
calc.kpts = kpts
if dipole is not None:
calc.set_dipole_moment(dipole)
atoms.set_calculator(calc)
if q is not None and len(atoms) > 0:
n = len(atoms)
atoms.set_charges([q / n] * n)
images.append(atoms)
lines = lines[i:]
