def setUp(self):
pymagen_sodium = Molecule(species=['Na'],
coords=[[999.0, 999.0, 999.0]],
charge=1)
# noinspection PyProtectedMember
sodium_obmol = BabelMolAdaptor(pymagen_sodium)._obmol
acetoxyq_anion_qcout = QcOutput(
os.path.join(test_dir, "acetoxyq_anion.out"))
pymatgen_acetoxyq = acetoxyq_anion_qcout.data[0]["molecules"][-1]
acetoxyq_obmol = BabelMolAdaptor(pymatgen_acetoxyq)._obmol
tfsi_qcout = QcOutput(os.path.join(test_dir, "tfsi.qcout"))
pymatgen_tfsi = tfsi_qcout.data[0]["molecules"][-1]
# noinspection PyProtectedMember
tfsi_obmol = BabelMolAdaptor(pymatgen_tfsi)._obmol
fragments = [sodium_obmol, tfsi_obmol]
nums_fragments = [1, 1]
self.acetoxyq_natfsi_placer = IonPlacer(acetoxyq_obmol, fragments,
nums_fragments, None)
rad_util = AtomicRadiusUtils(covalent_radius_scale=3.0,
metal_radius_scale=1.5)
mol_radius = rad_util.get_radius(acetoxyq_obmol)
cation_radius = rad_util.get_radius(sodium_obmol)
anion_radius = rad_util.get_radius(tfsi_obmol)
mol_coords = IonPlacer.normalize_molecule(acetoxyq_obmol)
fragments_atom_radius = [cation_radius, anion_radius]
nums_fragments = [1, 1]
self.detector = ContactDetector(mol_coords, mol_radius,
fragments_atom_radius, nums_fragments)
def test_structural_change_in_geom_opt(self):
qcout_path = os.path.join(test_dir, "mol_1_3_bond.qcout")
qcout = QcOutput(qcout_path)
mol1 = qcout.data[0]["molecules"][0]
mol2 = qcout.data[0]["molecules"][-1]
priority_bonds = [[0, 1], [0, 2], [1, 3], [1, 4], [1, 7], [2, 5], [2, 6], [2, 8], [4, 6], [4, 10], [6, 9]]
msc = MoleculeStructureComparator(priority_bonds=priority_bonds)
self.assertTrue(msc.are_equal(mol1, mol2))
def check(self):
# Checks output file for errors.
self.outdata = QcOutput(self.output_file).data
self.qcinp = QcInput.from_file(self.input_file)
self.error_step_id = None
self.errors = None
self.fix_step = None
for i, od in enumerate(self.outdata):
if od["has_error"]:
self.error_step_id = i
self.fix_step = self.qcinp.jobs[i]
self.errors = sorted(list(set(od["errors"])))
return True
return False
def test_get_basis(self):
filename = os.path.join(test_dir, "quinoxaline_anion.qcout")
qcout = QcOutput(filename)
charges = qcout.data[0]["charges"]["nbo"]
mol = qcout.data[0]["molecules"][-1]
basis = self.generator.get_basis(mol, charges)
ans = [('C', '6-31G*'), ('C', '6-31G*'), ('C', '6-31G*'),
('C', '6-31G*'), ('C', '6-31G*'), ('C', '6-31G*'),
('H', '6-31G*'), ('H', '6-31G*'), ('H', '6-31G*'),
('H', '6-31G*'), ('C', '6-31G*'), ('C', '6-31G*'),
('H', '6-31G*'), ('N', '6-31+G*'), ('N', '6-31+G*'),
('H', '6-31G*')]
self.maxDiff = None
self.assertEqual(basis, [(b[0], b[1].lower()) for b in ans])
def main():
def gcd(a, b):
if b == 0:
return a
else:
return gcd(b, a % b)
def lcm(a, b):
return a * b / gcd(a, b)
import argparse
parser = argparse.ArgumentParser(
description="Place salt around a molecule")
parser.add_argument("-m", "--molecule", dest="molecule", type=str,
required=True,
help="the file name of molecule")
parser.add_argument("-l", "--ligand", dest="fragments", type=str,
nargs='+',
required=True,
help="the list of fragment file names to to be placed around the molecule")
parser.add_argument("-n", "--nums_fragments", dest="nums_fragments",
type=int, nargs='+',
required=True,
help="the number of each fragment, the order must be the same with FRAGMENTS")
parser.add_argument("-c", "--charge", dest="charge", type=int,
required=True,
help="total charge of the system")
parser.add_argument("-t", "--taboo_tolerance", dest="taboo_tolerance",
type=float,
default=1.0,
help="The radius to taboo a solution (in Angstrom)")
parser.add_argument("-r", "--ratio_taboo_particles",
dest="ratio_taboo_particles", type=float,
default=0.5,
help="ratio of particle within the tolerance to consider taboo current solution")
parser.add_argument("-o", "--outputfile", dest="outputfile", type=str,
required=True,
help="the file name of the aligned conformer")
parser.add_argument("-i", "--iterations", dest="iterations", type=int,
default=600,
help="maximum number of evaluations")
parser.add_argument("-s", "--size", dest="size", type=int, default=15,
help="population size")
parser.add_argument("-k", "--num_neighbours", dest="num_neighbours",
type=int, default=2,
help="number of neighbours")
parser.add_argument("--force_ordered_fragment",
dest="force_ordered_fragment", action="store_true",
help="set this option to keep the fragment of the same in the order of input along the X-axis")
parser.add_argument("--topology", dest="topology",
choices=["ring", "star"], type=str, default="ring",
help="the topology of the PSO information network")
parser.add_argument("--initial_guess", dest="initial_guess",
choices=["breadth", "center", "volume"],
default="breadth",
help="where should particles should be initially put")
parser.add_argument("--bound_setter", dest="bound_setter",
choices=["chain", "volume"], default="chain",
help="method to set the bound conditions of PSO")
parser.add_argument("--always_write_best", dest="always_write_best",
action="store_true",
help="enable this option to output the best structure at every iteration")
parser.add_argument("--random_seed", dest="random_seed", default=None,
type=int,
help="random seed for PSO, an integer is expected")
parser.add_argument("--max_generations_each_conformer",
dest="max_generations_each_conformer", default=100,
type=int,
help="maximum generations for each conformer")
parser.add_argument("-e", "--evaluator", dest="evaluator", type=str,
default="hardsphere",
choices=["hardsphere", "sqm"], help="Energy Evaluator")
options = parser.parse_args()
if options.evaluator == 'hardsphere':
qcout_molecule = QcOutput(options.molecule)
qcout_cation = QcOutput(options.cation)
qcout_anion = QcOutput(options.anion)
total_charge_cation = qcout_cation.data[0]["molecules"][-1].charge
total_charge_anion = qcout_anion.data[0]["molecules"][-1].charge
total_charge_mol = qcout_molecule.data[0]["molecules"][-1].charge
num_lcm = lcm(total_charge_cation, -total_charge_anion)
num_cation = num_lcm / total_charge_cation
num_anion = num_lcm / -total_charge_anion
pymatgen_mol_molecule = qcout_molecule.data[0]["molecules"][-1]
pymatgen_mol_cation = qcout_cation.data[0]["molecules"][-1]
pymatgen_mol_anion = qcout_anion.data[0]["molecules"][-1]
# noinspection PyProtectedMember
molecule = BabelMolAdaptor(pymatgen_mol_molecule)._obmol
# noinspection PyProtectedMember
obmol_cation = BabelMolAdaptor(pymatgen_mol_cation)._obmol
# noinspection PyProtectedMember
obmol_anion = BabelMolAdaptor(pymatgen_mol_anion)._obmol
energy_evaluator = HardSphereElectrostaticEnergyEvaluator.from_qchem_output(
qcout_molecule, qcout_cation, qcout_anion)
fragments = [obmol_cation, obmol_anion]
else:
# noinspection PyProtectedMember
molecule = BabelMolAdaptor.from_file(options.molecule,
os.path.splitext(
options.molecule)[1][
1:])._obmol
fragments = []
for frag_file in options.fragments:
file_format = os.path.splitext(frag_file)[1][1:]
# noinspection PyProtectedMember
fragments.append(
BabelMolAdaptor.from_file(frag_file, file_format)._obmol)
energy_evaluator = SemiEmpricalQuatumMechanicalEnergyEvaluator(
molecule, fragments, options.nums_fragments,
total_charge=options.charge,
taboo_tolerance_ang=options.taboo_tolerance,
force_order_fragment=options.force_ordered_fragment,
bound_setter=options.bound_setter)
if len(fragments) != len(options.nums_fragments):
raise ValueError(
"you must specify the duplicated count for every fragment")
placer = IonPlacer(molecule=molecule, fragments=fragments,
nums_fragments=options.nums_fragments,
energy_evaluator=energy_evaluator,
taboo_tolerance_ang=options.taboo_tolerance,
taboo_tolerance_particle_ratio=options.ratio_taboo_particles,
topology=options.topology,
initial_guess=options.initial_guess,
bound_setter=options.bound_setter,
always_write_best=options.always_write_best,
random_seed=options.random_seed,
max_generations_each_conformer=options.max_generations_each_conformer)
energy_evaluator.arranger = placer
placer.place(max_evaluations=options.iterations,
pop_size=options.size,
neighborhood_size=options.num_neighbours)
print('It took {:.1f} seconds to place the salt'.format(placer
.playing_time))
def _run_qchem_on_alcf(self, log_file_object=None):
parent_qcinp = QcInput.from_file(self.input_file)
njobs = len(parent_qcinp.jobs)
return_codes = []
alcf_cmds = []
qc_jobids = []
for i, j in enumerate(parent_qcinp.jobs):
qsub_cmd = copy.deepcopy(self.current_command)
sub_input_filename = "alcf_{}_{}".format(i + 1, self.input_file)
sub_output_filename = "alcf_{}_{}".format(i + 1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i + 1, self.qclog_file)
qsub_cmd[-2] = sub_input_filename
sub_qcinp = QcInput([copy.deepcopy(j)])
if "scf_guess" in sub_qcinp.jobs[0].params["rem"] and \
sub_qcinp.jobs[0].params["rem"]["scf_guess"] == "read":
sub_qcinp.jobs[0].params["rem"].pop("scf_guess")
if i > 0:
if isinstance(j.mol, str) and j.mol == "read":
prev_qcout_filename = "alcf_{}_{}".format(
i + 1 - 1, self.output_file)
prev_qcout = QcOutput(prev_qcout_filename)
prev_final_mol = prev_qcout.data[0]["molecules"][-1]
j.mol = prev_final_mol
sub_qcinp.write_file(sub_input_filename)
logging.info("The command to run QChem is {}".format(
' '.join(qsub_cmd)))
alcf_cmds.append(qsub_cmd)
p = subprocess.Popen(qsub_cmd,
stdin=subprocess.PIPE,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
out, err = p.communicate()
qc_jobid = int(out.strip())
qc_jobids.append(qc_jobid)
cqwait_cmd = shlex.split("cqwait {}".format(qc_jobid))
subprocess.call(cqwait_cmd)
output_file_name = "{}.output".format(qc_jobid)
cobaltlog_file_name = "{}.cobaltlog".format(qc_jobid)
with open(cobaltlog_file_name) as f:
cobaltlog_last_line = f.readlines()[-1]
exit_code_pattern = re.compile(
"an exit code of (?P<code>\d+);")
m = exit_code_pattern.search(cobaltlog_last_line)
if m:
rc = float(m.group("code"))
else:
rc = -99999
return_codes.append(rc)
for name_change_trial in range(10):
if not os.path.exists(output_file_name):
message = "{} is not found in {}, {}th wait " \
"for 5 mins\n".format(
output_file_name,
os.getcwd(), name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
time.sleep(60 * 5)
pass
else:
message = "Found qchem output file {} in {}, change file " \
"name\n".format(output_file_name,
os.getcwd(),
name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
break
log_file_object.flush()
os.fsync(log_file_object.fileno())
shutil.move(output_file_name, sub_output_filename)
shutil.move(cobaltlog_file_name, sub_log_filename)
overall_return_code = min(return_codes)
with open(self.output_file, "w") as out_file_object:
for i, job_cmd, rc, qc_jobid in zip(range(njobs), alcf_cmds,
return_codes, qc_jobids):
sub_output_filename = "alcf_{}_{}".format(
i + 1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i + 1, self.qclog_file)
with open(sub_output_filename) as sub_out_file_object:
header_lines = [
"Running Job {} of {} {}\n".format(
i + 1, njobs, self.input_file),
" ".join(job_cmd) + "\n"
]
if i > 0:
header_lines = ['', ''] + header_lines
sub_out = sub_out_file_object.readlines()
out_file_object.writelines(header_lines)
out_file_object.writelines(sub_out)
if rc < 0 and rc != -99999:
out_file_object.writelines([
"Application {} exit codes: {}\n".format(
qc_jobid, rc), '\n', '\n'
])
if log_file_object:
with open(sub_log_filename) as sub_log_file_object:
sub_log = sub_log_file_object.readlines()
log_file_object.writelines(sub_log)
return overall_return_code
def main():
import argparse
parser = argparse.ArgumentParser(
description="Run A QChem Job for a QChem Input File")
parser.add_argument("-i",
"--input",
dest="input",
type=str,
required=True,
help="the QChem output file with imaginary frequency")
parser.add_argument("-o",
"--output",
dest="output",
type=str,
required=True,
help="the QChem input file with perturbed geometry")
parser.add_argument("-s",
"--scale",
dest="scale",
type=float,
default=0.3,
help="the scale factor to perturb molecule")
parser.add_argument("-r",
"--reverse",
dest="reverse",
action="store_true",
help="use reversed direction to perturb molecule")
parser.add_argument("-v",
"--verbose",
dest="verbose",
action="store_true",
help="print parameters")
options = parser.parse_args()
qcout = QcOutput(options.input)
charge = None
spin_multiplicity = None
for d in qcout.data:
j = d["input"]
if j.charge is not None:
charge = j.charge
if j.spin_multiplicity is not None:
spin_multiplicity = j.spin_multiplicity
if qcout.data[-1]['frequencies'][0]["frequency"] < -0.00:
old_mol = qcout.data[-1]["molecules"][-1]
vib_mode = qcout.data[-1]['frequencies'][0]["vib_mode"]
if options.verbose:
if options.reverse:
direction_text = "User forward direction"
else:
direction_text = "User reversed direction"
print("{} with scale factor {}".format(direction_text,
options.scale))
new_mol = perturb_molecule(old_mol,
vib_mode,
reversed_direction=options.reverse,
perturb_scale=options.scale)
qctask_freq = qcout.data[-1]["input"]
qctask_freq.mol = "read"
qctask_freq.charge = charge
qctask_freq.spin_multiplicity = spin_multiplicity
qctask_opt = copy.deepcopy(qctask_freq)
qctask_opt.params["rem"]["jobtype"] = "opt"
qctask_opt.params["rem"].pop("scf_guess", None)
qctask_opt.mol = new_mol
qcinp = QcInput([qctask_opt, qctask_freq])
qcinp.write_file(options.output)
else:
raise ValueError(
"Must have an imaginary frequency to perturb the molecule")
def main():
import argparse
parser = argparse.ArgumentParser(
description="Run A QChem Job for a QChem Input File")
parser.add_argument("-f",
"--filename",
dest="filename",
type=str,
required=True,
help="the QChem input filename")
parser.add_argument("-e",
"--eliminate",
dest="eli_img",
action="store_true",
help="whether to eliminate imaginary frequency")
parser.add_argument("-b",
"--mixed_basis",
dest="mixed_basis",
type=json.loads,
required=False,
help="The mixed basis as a dict")
parser.add_argument("-a",
"--mixed_aux_basis",
dest="mixed_aux_basis",
type=json.loads,
required=False,
help="The mixed auxiliary basis as a dict")
parser.add_argument("-s",
"--solvent",
dest="solvent",
type=str,
required=False,
help="the implicit solvent")
parser.add_argument("-n",
"--run_name",
dest="run_name",
type=str,
default=None,
help="the implicit solvent")
options = parser.parse_args()
call_qchem_task(options.filename,
options.solvent,
options.mixed_basis,
options.mixed_aux_basis,
run_name=options.run_name)
if options.eli_img:
base_filename = os.path.splitext(options.filename)[0]
output_filename = base_filename + ".qcout"
qcout = QcOutput(output_filename)
charge = None
spin_multiplicity = None
for d in qcout.data:
j = d["input"]
if j.charge is not None:
charge = j.charge
if j.spin_multiplicity is not None:
spin_multiplicity = j.spin_multiplicity
if qcout.data[-1]['frequencies'][0]["frequency"] < -0.00:
os.system("tar czvf img_freq_1.tar.gz *")
old_mol = qcout.data[-1]["molecules"][-1]
vib_mode = qcout.data[-1]['frequencies'][0]["vib_mode"]
new_mol = perturb_molecule(old_mol, vib_mode)
qctask_freq = qcout.data[-1]["input"]
qctask_freq.mol = "read"
qctask_freq.charge = charge
qctask_freq.spin_multiplicity = spin_multiplicity
qctask_opt = copy.deepcopy(qctask_freq)
qctask_opt.params["rem"]["jobtype"] = "opt"
qctask_opt.params["rem"].pop("scf_guess", None)
qctask_opt.mol = new_mol
qcinp = QcInput([qctask_opt, qctask_freq])
eli_file_1 = base_filename + "_eli_img_1.qcinp"
qcinp.write_file(eli_file_1)
call_qchem_task(eli_file_1,
options.solvent,
options.mixed_basis,
options.mixed_aux_basis,
run_name=options.run_name)
output_filename = base_filename + "_eli_img_1.qcout"
qcout = QcOutput(output_filename)
if qcout.data[-1]['frequencies'][0]["frequency"] < -0.00:
os.system("tar czvf img_freq_2.tar.gz *")
old_mol = qcout.data[-1]["molecules"][-1]
vib_mode = qcout.data[-1]['frequencies'][0]["vib_mode"]
new_mol = perturb_molecule(old_mol, vib_mode)
qctask_freq = qcout.data[-1]["input"]
qctask_freq.mol = "read"
qctask_freq.charge = charge
qctask_freq.spin_multiplicity = spin_multiplicity
qctask_opt = copy.deepcopy(qctask_freq)
qctask_opt.params["rem"]["jobtype"] = "opt"
qctask_opt.params["rem"].pop("scf_guess", None)
qctask_opt.mol = new_mol
qcinp = QcInput([qctask_opt, qctask_freq])
for j in qcinp.jobs:
j.set_dft_grid(128, 302)
j.set_integral_threshold(12)
if j.params["rem"]["jobtype"] == "opt":
j.scale_geom_opt_threshold(0.1, 0.1, 0.1)
j.set_geom_max_iterations(100)
eli_file_2 = base_filename + "_eli_img_2.qcinp"
qcinp.write_file(eli_file_2)
call_qchem_task(eli_file_2,
options.solvent,
options.mixed_basis,
options.mixed_aux_basis,
run_name=options.run_name)
output_filename = base_filename + "_eli_img_2.qcout"
qcout = QcOutput(output_filename)
if qcout.data[-1]['frequencies'][0]["frequency"] < -0.00:
os.system("tar czvf img_freq_3.tar.gz *")
old_mol = qcout.data[-1]["molecules"][-1]
vib_mode = qcout.data[-1]['frequencies'][0]["vib_mode"]
new_mol = perturb_molecule(old_mol, vib_mode)
qctask_freq = qcout.data[-1]["input"]
qctask_freq.mol = "read"
qctask_freq.charge = charge
qctask_freq.spin_multiplicity = spin_multiplicity
qctask_opt = copy.deepcopy(qctask_freq)
qctask_opt.params["rem"]["jobtype"] = "opt"
qctask_opt.params["rem"].pop("scf_guess", None)
qctask_opt.mol = new_mol
qcinp = QcInput([qctask_opt, qctask_freq])
for j in qcinp.jobs:
j.set_dft_grid(90, 590)
j.set_integral_threshold(12)
if j.params["rem"]["jobtype"] == "opt":
j.scale_geom_opt_threshold(0.1, 0.1, 0.1)
j.set_geom_max_iterations(100)
eli_file_3 = base_filename + "_eli_img_3.qcinp"
qcinp.write_file(eli_file_3)
call_qchem_task(eli_file_3,
options.solvent,
options.mixed_basis,
options.mixed_aux_basis,
run_name=options.run_name)
def get_task_doc(cls, path, fw_spec=None):
"""
Get the entire task doc for a path, including any post-processing.
"""
logger.info("Getting task doc for file:{}".format(path))
qcout = QcOutput(zpath(path))
data = qcout.data
initial_mol = data[0]["molecules"][0]
mol = data[0]["molecules"][-1]
if data[0]["jobtype"] == "freq":
mol = Molecule.from_dict(initial_mol.as_dict())
bb = BabelMolAdaptor(mol)
pbmol = bb.pybel_mol
xyz = XYZ(mol)
smiles = pbmol.write(str("smi")).split()[0]
can = pbmol.write(str("can")).split()[0]
inchi_final = pbmol.write(str("inchi")).strip()
svg = cls.modify_svg(cls.xyz2svg(xyz))
comp = mol.composition
charge = mol.charge
spin_mult = mol.spin_multiplicity
data_dict = {}
pga = PointGroupAnalyzer(mol)
sch_symbol = pga.sch_symbol
stationary_type = None
has_structure_changing_job = False
for d in data:
if d["jobtype"] == "opt":
data_dict["geom_opt"] = d
has_structure_changing_job = True
elif d["jobtype"] == "freq":
data_dict["freq"] = d
has_structure_changing_job = True
if not d["has_error"]:
if d['frequencies'][0]["frequency"] < -0.00:
# it is stupied that -0.00 is less than 0.00
stationary_type = "non-minimum"
else:
stationary_type = "minimum"
else:
stationary_type = "unknown"
elif d["jobtype"] == "sp":
suffix = "" if d["solvent_method"] == "NA" \
else "_" + d["solvent_method"]
data_dict["scf" + suffix] = d
elif d["jobtype"] == "aimd":
data_dict["amid"] = d
has_structure_changing_job = True
data = data_dict
d = {
"path": os.path.abspath(path),
"folder": os.path.basename(os.path.dirname(os.path.abspath(path))),
"calculations": data,
"molecule_initial": initial_mol.as_dict(),
"molecule_final": mol.as_dict(),
"pointgroup": sch_symbol,
"pretty_formula": comp.reduced_formula,
"reduced_cell_formula_abc": comp.alphabetical_formula,
"formula": comp.formula,
"charge": charge,
"spin_multiplicity": spin_mult,
"composition": comp.as_dict(),
"elements": list(comp.as_dict().keys()),
"nelements": len(comp),
"smiles": smiles,
"can": can,
"inchi_final": inchi_final,
"svg": svg,
"xyz": str(xyz),
"names": get_nih_names(smiles)
}
if stationary_type:
d['stationary_type'] = stationary_type
if fw_spec:
inchi_initial = fw_spec['inchi']
if inchi_initial != d['inchi_final']:
d['inchi_changed'] = True
else:
d['inchi_changed'] = False
if has_structure_changing_job:
d['structure_changed'] = cls._check_structure_change(
initial_mol, mol, path)
else:
d['structure_changed'] = False
if d['structure_changed']:
d['state'] = 'rejected'
d['reject_reason'] = 'structural change'
if "state" not in d:
for v in data_dict.values():
if v['has_error']:
d['state'] = "error"
errors = d.get("errors", [])
errors += v["errors"]
d["errors"] = errors
if "state" not in d:
d["state"] = "successful"
return jsanitize(d)
