def get_model(self, name: str) -> "torchani.models.BuiltinModels":
name = name.lower()
if name in self._CACHE:
return self._CACHE[name]
import torch
import torchani
# graft a custom forward pass to Ensemble class
def ensemble_forward(self, species_input):
outputs = torch.cat([x(species_input)[1] for x in self])
species, _ = species_input
return species, outputs
torchani.nn.Ensemble.forward = ensemble_forward
ani_models = {
"ani1x": torchani.models.ANI1x(),
"ani1ccx": torchani.models.ANI1ccx(),
}
if parse_version(self.get_version()) >= parse_version("2.0"):
ani_models["ani2x"] = torchani.models.ANI2x()
try:
self._CACHE[name] = ani_models[name]
except KeyError:
raise InputError(
f"TorchANI only accepts methods: {ani_models.keys()}")
return self._CACHE[name]
def compute(self, input_data: "AtomicInput",
config: "TaskConfig") -> "AtomicResult":
"""
Run Molpro
"""
# Check if Molpro executable is found
self.found(raise_error=True)
# Check Molpro version
if parse_version(self.get_version()) < parse_version("2018.1"):
raise TypeError("Molpro version '{}' not supported".format(
self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run Molpro
exe_success, proc = self.execute(job_inputs)
# Determine whether the calculation succeeded
if exe_success:
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
else:
# Return UnknownError for error propagation
return UnknownError(proc["stderr"])
def compute(self, input_data: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Run entos
"""
# Check if entos executable is found
self.found(raise_error=True)
# Check entos version
if parse_version(self.get_version()) < parse_version("0.5"):
raise TypeError("entos version '{}' not supported".format(
self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run entos
exe_success, proc = self.execute(job_inputs)
# Determine whether the calculation succeeded
if exe_success:
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
else:
# Return UnknownError for error propagation
return UnknownError(proc["stderr"])
def test_compute_wavefunction(fractal_compute_server):
psiver = qcng.get_program("psi4").get_version()
if parse_version(psiver) < parse_version("1.4a2.dev160"):
pytest.skip("Must be used a modern version of Psi4 to execute")
# Build a client
client = ptl.FractalClient(fractal_compute_server)
# Add a hydrogen and helium molecule
hydrogen = ptl.Molecule.from_data([[1, 0, 0, -0.5], [1, 0, 0, 0.5]], dtype="numpy", units="bohr")
# Ask the server to compute a new computation
r = client.add_compute(
program="psi4",
driver="energy",
method="HF",
basis="sto-3g",
molecule=hydrogen,
protocols={"wavefunction": "orbitals_and_eigenvalues"},
)
fractal_compute_server.await_results()
assert len(fractal_compute_server.list_current_tasks()) == 0
result = client.query_results(id=r.ids)[0]
assert result.wavefunction
r = result.get_wavefunction("orbitals_a")
assert isinstance(r, np.ndarray)
assert r.shape == (2, 2)
r = result.get_wavefunction(["orbitals_a", "basis"])
assert r.keys() == {"orbitals_a", "basis"}
def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
"""
Run qchem
"""
# Check if qchem executable is found
self.found(raise_error=True)
# Check qchem version
qceng_ver = "5.2"
if parse_version(self.get_version()) < parse_version(qceng_ver):
raise TypeError(f"Q-Chem version <{qceng_ver} not supported (found version {self.get_version()})")
# Setup the job
job_inputs = self.build_input(input_model, config)
# Run qchem
exe_success, proc = self.execute(job_inputs)
# Determine whether the calculation succeeded
if exe_success:
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_model)
return result
else:
outfile = proc["outfiles"]["dispatch.out"]
if "fatal error occurred in module qparser" in outfile:
raise InputError(proc["outfiles"]["dispatch.out"])
else:
# Return UnknownError for error propagation
raise UnknownError(proc["outfiles"]["dispatch.out"])
def compute(self, input_data: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Run Molpro
"""
# Check if Molpro executable is found
self.found(raise_error=True)
# Check Molpro version
if parse_version(self.get_version()) < parse_version("2018.1"):
raise TypeError("Molpro version '{}' not supported".format(
self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run Molpro
proc = self.execute(job_inputs)
# Return proc if it is type UnknownError for error propagation otherwise process the output
if isinstance(proc, UnknownError):
return proc
else:
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
def compute(self, input_data: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
"""
Run TeraChem
"""
self.found(raise_error=True)
# Check TeraChem version
if parse_version(self.get_version()) < parse_version("1.5"):
raise TypeError("TeraChem version '{}' not understood".format(self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run terachem
exe_outputs = self.execute(job_inputs, extra_outfiles=input_data.extras)
exe_success, proc = exe_outputs
# Determine whether the calculation succeeded
output_data = {}
if not exe_success:
output_data["success"] = False
output_data["error"] = {"error_type": "unknown_error", "error_message": proc["stderr"]}
return FailedOperation(
success=output_data.pop("success", False), error=output_data.pop("error"), input_data=output_data
)
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
def compute(self, input_data: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Run entos
"""
# Check if entos executable is found
self.found(raise_error=True)
# Check entos version
if parse_version(self.get_version()) < parse_version("0.5"):
raise TypeError("entos version '{}' not supported".format(
self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run entos
proc = self.execute(job_inputs)
if isinstance(proc, FailedOperation):
return proc
else:
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
def is_dftd3_new_enough(version_feature_introduced):
if not which('dftd3', return_bool=True):
return False
# Note: anything below v3.2.1 will return the help menu here. but that's fine as version compare evals to False.
command = [which('dftd3'), '-version']
proc = subprocess.run(command, stdout=subprocess.PIPE)
candidate_version = proc.stdout.decode('utf-8').strip()
return parse_version(candidate_version) >= parse_version(version_feature_introduced)
def compute(self, input_model: "AtomicInput",
config: "TaskConfig") -> "AtomicResult":
"""
Run qcore
"""
# Check if qcore executable is found
self.found(raise_error=True)
# Check qcore version
if parse_version(self.get_version()) < parse_version("0.8.9"):
raise TypeError(
f"qcore version {self.get_version()} not supported")
import qcore
if isinstance(input_model.model.basis, BasisSet):
raise InputError(
"QCSchema BasisSet for model.basis not implemented. Use string basis name."
)
method = input_model.model.method.upper()
if method in self._dft_functionals:
method = {
"kind": "dft",
"xc": method,
"ao": input_model.model.basis
}
elif method == "HF":
method = {"kind": "hf", "ao": input_model.model.basis}
elif method in self._xtb_models:
method = {"kind": "xtb", "model": method}
else:
raise InputError(f"Method is not valid: {method}")
method["details"] = input_model.keywords
qcore_input = {
# "schema_name": "single_input",
"molecule": {
"geometry": input_model.molecule.geometry,
"atomic_numbers": input_model.molecule.atomic_numbers,
"charge": input_model.molecule.molecular_charge,
"multiplicity": input_model.molecule.molecular_multiplicity,
},
"method": method,
"result_contract": {
"wavefunction": "all"
},
"result_type": input_model.driver,
}
try:
result = qcore.run(qcore_input, ncores=config.ncores)
except Exception as exc:
return UnknownError(str(exc))
return self.parse_output(result.dict(), input_model)
def is_dftd3_new_enough(version_feature_introduced):
if not which('dftd3', return_bool=True):
return False
# Note: anything below v3.2.1 will return the help menu here. but that's fine as version compare evals to False.
command = [which('dftd3'), '-version']
proc = subprocess.run(command, stdout=subprocess.PIPE)
candidate_version = proc.stdout.decode('utf-8').strip()
return parse_version(candidate_version) >= parse_version(
version_feature_introduced)
def is_available(cls) -> bool:
"""
The MBIS option is only available via new psi4 so make sure it is installed.
"""
# check installed
psi4 = which_import(
"psi4",
return_bool=True,
raise_error=True,
raise_msg="Please install via `conda install psi4 -c psi4`.",
)
# now check the version meets the minimum requirement
which_psi4 = which("psi4")
with popen([which_psi4, "--version"]) as exc:
exc["proc"].wait(timeout=30)
version = parse_version(safe_version(exc["stdout"].split()[-1]))
if version <= parse_version("1.4a1"):
raise SpecificationError(
f"The version of psi4 installed is {version} and needs to be 1.4 or newer please update it to continue."
)
return psi4
def compute(self, input_data: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Run Molpro
"""
# Check if Molpro executable is found
self.found(raise_error=True)
# Check Molpro version
if parse_version(self.get_version()) < parse_version("2018.1"):
raise TypeError("Molpro version '{}' not supported".format(
self.get_version()))
# Setup the job
job_inputs = self.build_input(input_data, config)
# Run Molpro
exe_success, proc = execute(
job_inputs["commands"],
infiles=job_inputs["infiles"],
outfiles=["dispatch.out", "dispatch.xml", "dispatch.wfu"],
scratch_location=job_inputs["scratch_location"],
timeout=None)
# Determine whether the calculation succeeded
output_data = {}
if not exe_success:
output_data["success"] = False
output_data["error"] = {
"error_type": "internal_error",
"error_message": proc["stderr"]
}
return FailedOperation(success=output_data.pop("success", False),
error=output_data.pop("error"),
input_data=output_data)
# If execution succeeded, collect results
result = self.parse_output(proc["outfiles"], input_data)
return result
def is_psi4_new_enough(version_feature_introduced):
if not which_import('psi4', return_bool=True):
return False
import psi4
return parse_version(
psi4.__version__) >= parse_version(version_feature_introduced)
def is_psi4_new_enough(version_feature_introduced):
if not which_import('psi4', return_bool=True):
return False
import psi4
return parse_version(psi4.__version__) >= parse_version(version_feature_introduced)
def compute(self, input_model: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Runs Psi4 in API mode
"""
self.found(raise_error=True)
# Setup the job
input_data = input_model.json_dict()
input_data["nthreads"] = config.ncores
input_data["memory"] = int(config.memory * 1024 * 1024 * 1024 *
0.95) # Memory in bytes
input_data["success"] = False
input_data["return_output"] = True
if input_data["schema_name"] == "qcschema_input":
input_data["schema_name"] = "qc_schema_input"
if config.scratch_directory:
input_data["scratch_location"] = config.scratch_directory
if parse_version(self.get_version()) > parse_version("1.2"):
caseless_keywords = {
k.lower(): v
for k, v in input_model.keywords.items()
}
if (input_model.molecule.molecular_multiplicity !=
1) and ("reference" not in caseless_keywords):
input_data["keywords"]["reference"] = "uhf"
# Execute the program
success, output = execute([which("psi4"), "--json", "data.json"],
{"data.json": json.dumps(input_data)},
["data.json"])
if success:
output_data = json.loads(output["outfiles"]["data.json"])
if "extras" not in output_data:
output_data["extras"] = {}
# Check QCVars
local_qcvars = output_data.pop("psi4:qcvars", None)
if local_qcvars:
# Edge case where we might already have qcvars, should not happen
if "qcvars" in output_data["extras"]:
output_data["extras"]["local_qcvars"] = local_qcvars
else:
output_data["extras"]["qcvars"] = local_qcvars
if output_data["success"] is False:
if "error_message" not in output_data["error"]:
# older c. 1.3 message-only run_json
output_data["error"] = {
"error_type": "internal_error",
"error_message": output_data["error"]
}
else:
output_data = input_data
output_data["error"] = {
"error_type": "execution_error",
"error_message": output["stderr"]
}
else:
raise ResourceError("Psi4 version '{}' not understood.".format(
self.get_version()))
# Reset the schema if required
output_data["schema_name"] = "qcschema_output"
# Dispatch errors, PSIO Errors are not recoverable for future runs
if output_data["success"] is False:
error_message = output_data["error"]["error_message"]
if "PSIO Error" in error_message:
if "scratch directory" in error_message:
# Psi4 cannot access the folder or file
raise ResourceError(error_message)
else:
# Likely a random error, worth retrying
raise RandomError(error_message)
elif "SIGSEV" in error_message:
raise RandomError(error_message)
elif "TypeError: set_global_option" in error_message:
raise InputError(error_message)
elif "RHF reference is only for singlets" in error_message:
raise InputError(error_message)
else:
raise UnknownError(error_message)
# Move several pieces up a level
output_data["provenance"]["memory"] = round(
output_data.pop("memory") / (1024**3), 3) # Move back to GB
output_data["provenance"]["nthreads"] = output_data.pop("nthreads")
output_data["stdout"] = output_data.pop("raw_output", None)
# Delete keys
output_data.pop("return_output", None)
output_data.pop("scratch_location", None)
return Result(**output_data)
def is_numpy_new_enough(version_feature_introduced):
if not which_import('numpy', return_bool=True):
return False
import numpy
return parse_version(
numpy.version.version) >= parse_version(version_feature_introduced)
def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result':
"""
Runs TorchANI in FF typing
"""
# Check if existings and version
self.found(raise_error=True)
if parse_version(self.get_version()) < parse_version("0.5"):
ret_data["error"] = ComputeError(
error_type="version_error", error_message="QCEngine's TorchANI wrapper requires version 0.5 or greater.")
return FailedOperation(input_data=input_data.dict(), **ret_data)
import torch
import numpy as np
device = torch.device('cpu')
# Failure flag
ret_data = {"success": False}
# Build model
model = self.get_model(input_data.model.method)
if model is False:
ret_data["error"] = ComputeError(
error_type="input_error", error_message="run_torchani only accepts the ANI1x or ANI1ccx method.")
return FailedOperation(input_data=input_data.dict(), **ret_data)
# Build species
species = "".join(input_data.molecule.symbols)
unknown_sym = set(species) - {"H", "C", "N", "O"}
if unknown_sym:
ret_data["error"] = ComputeError(
error_type="input_error",
error_message="The '{}' model does not support symbols: {}.".format(
input_data.model.method, unknown_sym))
return FailedOperation(input_data=input_data.dict(), **ret_data)
species = model.species_to_tensor(species).to(device).unsqueeze(0)
# Build coord array
geom_array = input_data.molecule.geometry.reshape(1, -1, 3) * ureg.conversion_factor("bohr", "angstrom")
coordinates = torch.tensor(geom_array.tolist(), requires_grad=True, device=device)
_, energy = model((species, coordinates))
ret_data["properties"] = {"return_energy": energy.item()}
if input_data.driver == "energy":
ret_data["return_result"] = ret_data["properties"]["return_energy"]
elif input_data.driver == "gradient":
derivative = torch.autograd.grad(energy.sum(), coordinates)[0].squeeze()
ret_data["return_result"] = np.asarray(
derivative * ureg.conversion_factor("angstrom", "bohr")).ravel().tolist()
else:
ret_data["error"] = ComputeError(
error_type="input_error",
error_message="run_torchani did not understand driver method '{}'.".format(input_data.driver))
return FailedOperation(input_data=input_data.dict(), **ret_data)
ret_data["provenance"] = Provenance(
creator="torchani", version="unknown", routine='torchani.builtin.aev_computer')
ret_data["schema_name"] = "qcschema_output"
ret_data["success"] = True
# Form up a dict first, then sent to BaseModel to avoid repeat kwargs which don't override each other
return Result(**{**input_data.dict(), **ret_data})
def compute(self, input_data: "AtomicInput",
config: "TaskConfig") -> "AtomicResult":
"""
Runs TorchANI in FF typing
"""
# Check if existings and version
self.found(raise_error=True)
if parse_version(self.get_version()) < parse_version("0.9"):
raise ResourceError(
"QCEngine's TorchANI wrapper requires version 0.9 or greater.")
import torch
import torchani
import numpy as np
device = torch.device("cpu")
# Failure flag
ret_data = {"success": False}
# Build model
method = input_data.model.method
model = self.get_model(method)
# Build species
species = input_data.molecule.symbols
known_sym = {"H", "C", "N", "O"}
if method.lower() == "ani2x":
known_sym.update({"S", "F", "Cl"})
unknown_sym = set(species) - known_sym
if unknown_sym:
raise InputError(
f"TorchANI model '{method}' does not support symbols: {unknown_sym}."
)
num_atoms = len(species)
species = model.species_to_tensor(species).to(device).unsqueeze(0)
# Build coord array
geom_array = input_data.molecule.geometry.reshape(
1, -1, 3) * ureg.conversion_factor("bohr", "angstrom")
coordinates = torch.tensor(geom_array.tolist(),
requires_grad=True,
device=device)
_, energy_array = model((species, coordinates))
energy = energy_array.mean()
ensemble_std = energy_array.std()
ensemble_scaled_std = ensemble_std / np.sqrt(num_atoms)
ret_data["properties"] = {"return_energy": energy.item()}
if input_data.driver == "energy":
ret_data["return_result"] = ret_data["properties"]["return_energy"]
elif input_data.driver == "gradient":
derivative = torch.autograd.grad(energy.sum(),
coordinates)[0].squeeze()
ret_data["return_result"] = (np.asarray(
derivative *
ureg.conversion_factor("angstrom", "bohr")).ravel().tolist())
elif input_data.driver == "hessian":
hessian = torchani.utils.hessian(coordinates, energies=energy)
ret_data["return_result"] = np.asarray(hessian)
else:
raise InputError(
f"TorchANI can only compute energy, gradient, and hessian driver methods. Found {input_data.driver}."
)
#######################################################################
# Description of the quantities stored in `extras`
#
# ensemble_energies:
# An energy array of all members (models) in an ensemble of models
#
# ensemble_energy_avg:
# The average value of energy array which is also recorded with as
# `energy` in QCEngine
#
# ensemble_energy_std:
# The standard deviation of energy array
#
# ensemble_per_root_atom_disagreement:
# The standard deviation scaled by the square root of N, with N being
# the number of atoms in the molecule. This is the quantity used in
# the query-by-committee (QBC) process in active learning to infer
# the reliability of the models in an ensemble, and produce more data
# points in the regions where this quantity is below a certain
# threshold (inclusion criteria)
ret_data["extras"] = input_data.extras.copy()
ret_data["extras"].update({
"ensemble_energies":
energy_array.detach().numpy(),
"ensemble_energy_avg":
energy.item(),
"ensemble_energy_std":
ensemble_std.item(),
"ensemble_per_root_atom_disagreement":
ensemble_scaled_std.item(),
})
ret_data["provenance"] = Provenance(
creator="torchani",
version="unknown",
routine="torchani.builtin.aev_computer")
ret_data["schema_name"] = "qcschema_output"
ret_data["success"] = True
# Form up a dict first, then sent to BaseModel to avoid repeat kwargs which don't override each other
return AtomicResult(**{**input_data.dict(), **ret_data})
def compute(self, input_model: 'ResultInput',
config: 'JobConfig') -> 'Result':
"""
Runs Psi4 in API mode
"""
self.found(raise_error=True)
# Setup the job
input_data = input_model.json_dict()
input_data["nthreads"] = config.ncores
input_data["memory"] = int(config.memory * 1024 * 1024 * 1024 *
0.95) # Memory in bytes
input_data["success"] = False
input_data["return_output"] = True
if input_data["schema_name"] == "qcschema_input":
input_data["schema_name"] = "qc_schema_input"
if config.scratch_directory:
input_data["scratch_location"] = config.scratch_directory
if parse_version(self.get_version()) > parse_version("1.2"):
caseless_keywords = {
k.lower(): v
for k, v in input_model.keywords.items()
}
if (input_model.molecule.molecular_multiplicity !=
1) and ("reference" not in caseless_keywords):
input_data["keywords"]["reference"] = "uhf"
# Execute the program
success, output = execute([which("psi4"), "--json", "data.json"],
{"data.json": json.dumps(input_data)},
["data.json"])
if success:
output_data = json.loads(output["outfiles"]["data.json"])
if "extras" not in output_data:
output_data["extras"] = {}
output_data["extras"]["local_qcvars"] = output_data.pop(
"psi4:qcvars", None)
if output_data["success"] is False:
if "error_message" not in output_data["error"]:
# older c. 1.3 message-only run_json
output_data["error"] = {
"error_type": "internal_error",
"error_message": output_data["error"]
}
else:
output_data = input_data
output_data["error"] = {
"error_type": "execution_error",
"error_message": output["stderr"]
}
else:
raise TypeError("Psi4 version '{}' not understood.".format(
self.get_version()))
# Reset the schema if required
output_data["schema_name"] = "qcschema_output"
# Dispatch errors, PSIO Errors are not recoverable for future runs
if output_data["success"] is False:
if "PSIO Error" in output_data["error"]:
raise ValueError(output_data["error"])
# Move several pieces up a level
if output_data["success"]:
output_data["provenance"]["memory"] = round(
output_data.pop("memory") / (1024**3), 3) # Move back to GB
output_data["provenance"]["nthreads"] = output_data.pop("nthreads")
output_data["stdout"] = output_data.pop("raw_output", None)
# Delete keys
output_data.pop("return_output", None)
output_data.pop("scratch_location", None)
return Result(**output_data)
else:
return FailedOperation(success=output_data.pop("success", False),
error=output_data.pop("error"),
input_data=output_data)
def compute(self, input_model: "AtomicInput",
config: "TaskConfig") -> "AtomicResult":
"""
Runs Psi4 in API mode
"""
self.found(raise_error=True)
pversion = parse_version(self.get_version())
if pversion < parse_version("1.2"):
raise ResourceError("Psi4 version '{}' not understood.".format(
self.get_version()))
# Location resolution order config.scratch_dir, $PSI_SCRATCH, /tmp
parent = config.scratch_directory
if parent is None:
parent = os.environ.get("PSI_SCRATCH", None)
error_type = None
error_message = None
compute_success = False
if isinstance(input_model.model.basis, BasisSet):
raise InputError(
"QCSchema BasisSet for model.basis not implemented. Use string basis name."
)
# Basis must not be None for HF3c
old_basis = input_model.model.basis
input_model.model.__dict__["basis"] = old_basis or ""
with temporary_directory(parent=parent,
suffix="_psi_scratch") as tmpdir:
caseless_keywords = {
k.lower(): v
for k, v in input_model.keywords.items()
}
if (input_model.molecule.molecular_multiplicity !=
1) and ("reference" not in caseless_keywords):
input_model.keywords["reference"] = "uhf"
# Old-style JSON-based command line
if pversion < parse_version("1.4a2.dev160"):
# Setup the job
input_data = input_model.dict(encoding="json")
input_data["nthreads"] = config.ncores
input_data["memory"] = int(config.memory * 1024 * 1024 * 1024 *
0.95) # Memory in bytes
input_data["success"] = False
input_data["return_output"] = True
if input_data["schema_name"] == "qcschema_input":
input_data["schema_name"] = "qc_schema_input"
# Execute the program
success, output = execute(
[
which("psi4"), "--scratch", tmpdir, "--json",
"data.json"
],
{"data.json": json.dumps(input_data)},
["data.json"],
scratch_directory=tmpdir,
)
output_data = input_data.copy()
if success:
output_data = json.loads(output["outfiles"]["data.json"])
if "extras" not in output_data:
output_data["extras"] = {}
# Check QCVars
local_qcvars = output_data.pop("psi4:qcvars", None)
if local_qcvars:
# Edge case where we might already have qcvars, should not happen
if "qcvars" in output_data["extras"]:
output_data["extras"][
"local_qcvars"] = local_qcvars
else:
output_data["extras"]["qcvars"] = local_qcvars
if output_data.get("success", False) is False:
error_message, error_type = self._handle_errors(
output_data)
else:
compute_success = True
else:
error_message = output.get("stderr", "No STDERR output")
error_type = "execution_error"
# Reset the schema if required
output_data["schema_name"] = "qcschema_output"
output_data.pop("memory", None)
output_data.pop("nthreads", None)
output_data["stdout"] = output_data.pop("raw_output", None)
else:
if input_model.extras.get("psiapi", False):
import psi4
orig_scr = psi4.core.IOManager.shared_object(
).get_default_path()
psi4.core.set_num_threads(config.ncores, quiet=True)
psi4.set_memory(f"{config.memory}GB", quiet=True)
# psi4.core.IOManager.shared_object().set_default_path(str(tmpdir))
if pversion < parse_version(
"1.4"): # adjust to where DDD merged
# slightly dangerous in that if `qcng.compute({..., psiapi=True}, "psi4")` called *from psi4
# session*, session could unexpectedly get its own files cleaned away.
output_data = psi4.schema_wrapper.run_qcschema(
input_model).dict()
else:
output_data = psi4.schema_wrapper.run_qcschema(
input_model, postclean=False).dict()
# success here means execution returned. output_data may yet be qcel.models.AtomicResult or qcel.models.FailedOperation
success = True
if output_data.get("success", False):
output_data["extras"]["psiapi_evaluated"] = True
psi4.core.IOManager.shared_object().set_default_path(
orig_scr)
else:
run_cmd = [
which("psi4"),
"--scratch",
str(tmpdir),
"--nthread",
str(config.ncores),
"--memory",
f"{config.memory}GB",
"--qcschema",
"data.msgpack",
]
input_files = {
"data.msgpack": input_model.serialize("msgpack-ext")
}
success, output = execute(run_cmd,
input_files, ["data.msgpack"],
as_binary=["data.msgpack"],
scratch_directory=tmpdir)
if success:
output_data = deserialize(
output["outfiles"]["data.msgpack"], "msgpack-ext")
else:
output_data = input_model.dict()
if success:
if output_data.get("success", False) is False:
error_message, error_type = self._handle_errors(
output_data)
else:
compute_success = True
else:
error_message = output.get("stderr", "No STDERR output")
error_type = "execution_error"
# Dispatch errors, PSIO Errors are not recoverable for future runs
if compute_success is False:
if "PSIO Error" in error_message:
if "scratch directory" in error_message:
# Psi4 cannot access the folder or file
raise ResourceError(error_message)
else:
# Likely a random error, worth retrying
raise RandomError(error_message)
elif ("SIGSEV" in error_message) or (
"SIGSEGV" in error_message) or ("segmentation fault"
in error_message):
raise RandomError(error_message)
elif ("TypeError: set_global_option"
in error_message) or (error_type == "ValidationError"):
raise InputError(error_message)
elif "RHF reference is only for singlets" in error_message:
raise InputError(error_message)
else:
raise UnknownError(error_message)
# Reset basis
output_data["model"]["basis"] = old_basis
# Move several pieces up a level
output_data["provenance"]["memory"] = round(config.memory, 3)
output_data["provenance"]["nthreads"] = config.ncores
# Delete keys
output_data.pop("return_output", None)
return AtomicResult(**output_data)