add orca recipes

omdata/orca/calc.py

@@ -0,0 +1,53 @@
+from pathlib import Path
+from shutil import which
+
+from ase.calculators.orca import ORCA, OrcaProfile
+from pydantic import Field
+from sella import Sella
+
+ORCA_FUNCTIONAL = "wB97M-V"
+ORCA_BASIS = "def2-TZVPD"
+ORCA_SIMPLE_INPUT = [
+    "EnGrad",
+    "RIJCOSX",
+    "def2/J",
+    "NoUseSym",
+    "DIIS",
+    "NOSOSCF",
+    "NormalConv",
+    "DEFGRID2",
+]
+ORCA_SIMPLE_INPUT_QUACC_IGNORE = []
+ORCA_BLOCKS = ["%scf Convergence Tight maxiter 500 end"]
+ORCA_ASE_SIMPLE_INPUT = " ".join([ORCA_FUNCTIONAL] + [ORCA_BASIS] + ORCA_SIMPLE_INPUT)
+OPT_PARAMETERS = {
+    "optimizer": Sella,
+    "store_intermediate_results": True,
+    "fmax": 0.01,
+    "max_steps": 1000,
+}
+
+
+def write_orca_inputs(
+    atoms,
+    output_directory,
+    charge=0,
+    mult=1,
+    orcasimpleinput=ORCA_ASE_SIMPLE_INPUT,
+    orcablocks=" ".join(ORCA_BLOCKS),
+):
+    """
+    One-off method to be used if you wanted to write inputs for an arbitrary
+    system. Primarily used for debugging.
+    """
+
+    MyOrcaProfile = OrcaProfile([str(Field(Path(which("orca") or "orca")).default)])
+    calc = ORCA(
+        charge=charge,
+        mult=mult,
+        profile=MyOrcaProfile,
+        orcasimpleinput=orcasimpleinput,
+        orcablocks=orcablocks,
+        directory=output_directory,
+    )
+    calc.write_inputfiles(atoms, ["energy", "forces"])

omdata/orca/recipes.py

@@ -0,0 +1,133 @@
+import os
+import pickle
+
+from quacc.recipes.orca.core import ase_relax_job, static_job
+from quacc.wflow_tools.customizers import strip_decorator
+
+from omdata.orca.calc import (
+    OPT_PARAMETERS,
+    ORCA_BASIS,
+    ORCA_BLOCKS,
+    ORCA_FUNCTIONAL,
+    ORCA_SIMPLE_INPUT,
+    ORCA_SIMPLE_INPUT_QUACC_IGNORE,
+)
+
+
+def single_point_calculation(
+    atoms,
+    charge,
+    spin_multiplicity,
+    xc=ORCA_FUNCTIONAL,
+    basis=ORCA_BASIS,
+    orcasimpleinput=ORCA_SIMPLE_INPUT,
+    orcablocks=ORCA_BLOCKS,
+    nprocs=12,
+    outputdir=os.getcwd(),
+):
+    """
+    Wrapper around QUACC's static job to standardize single-point calculations.
+    See github.com/Quantum-Accelerators/quacc/blob/main/src/quacc/recipes/orca/core.py#L22
+    for more details.
+
+    Arguments
+    ---------
+
+    atoms: Atoms
+        Atoms object
+    charge: int
+        Charge of system
+    spin_multiplicity: int
+        Multiplicity of the system
+    xc: str
+        Exchange-correlaction functional
+    basis: str
+        Basis set
+    orcasimpleinput: list
+        List of `orcasimpleinput` settings for the calculator
+    orcablocks: list
+        List of `orcablocks` swaps for the calculator
+    nprocs: int
+        Number of processes to parallelize across
+    outputdir: str
+        Directory to move results to upon completion
+    """
+    from quacc import SETTINGS
+
+    SETTINGS.RESULTS_DIR = outputdir
+
+    o = strip_decorator(static_job)(
+        atoms,
+        charge=charge,
+        spin_multiplicity=spin_multiplicity,
+        xc=xc,
+        basis=basis,
+        orcasimpleinput=orcasimpleinput + ORCA_SIMPLE_INPUT_QUACC_IGNORE,
+        orcablocks=orcablocks,
+        nprocs=nprocs,
+    )
+    # TODO: how we want to handle what results to save out and where to store
+    # them.
+    with open(os.path.join(outputdir, "quacc_results.pkl"), "wb") as f:
+        pickle.dump(o, f)
+
+
+def ase_relaxation(
+    atoms,
+    charge,
+    spin_multiplicity,
+    xc=ORCA_FUNCTIONAL,
+    basis=ORCA_BASIS,
+    orcasimpleinput=ORCA_SIMPLE_INPUT,
+    orcablocks=ORCA_BLOCKS,
+    nprocs=12,
+    opt_params=OPT_PARAMETERS,
+    outputdir=os.getcwd(),
+):
+    """
+    Wrapper around QUACC's ase_relax_job to standardize geometry optimizations.
+    See github.com/Quantum-Accelerators/quacc/blob/main/src/quacc/recipes/orca/core.py#L22
+    for more details.
+
+    Arguments
+    ---------
+
+    atoms: Atoms
+        Atoms object
+    charge: int
+        Charge of system
+    spin_multiplicity: int
+        Multiplicity of the system
+    xc: str
+        Exchange-correlaction functional
+    basis: str
+        Basis set
+    orcasimpleinput: list
+        List of `orcasimpleinput` settings for the calculator
+    orcablocks: list
+        List of `orcablocks` swaps for the calculator
+    nprocs: int
+        Number of processes to parallelize across
+    opt_params: dict
+        Dictionary of optimizer parameters
+    outputdir: str
+        Directory to move results to upon completion
+    """
+    from quacc import SETTINGS
+
+    SETTINGS.RESULTS_DIR = outputdir
+
+    o = strip_decorator(ase_relax_job)(
+        atoms,
+        charge=charge,
+        spin_multiplicity=spin_multiplicity,
+        xc=xc,
+        basis=basis,
+        orcasimpleinput=orcasimpleinput + ORCA_SIMPLE_INPUT_QUACC_IGNORE,
+        orcablocks=orcablocks,
+        opt_params=opt_params,
+        nprocs=nprocs,
+    )
+    # TODO: how we want to handle what results to save out and where to store them.
+    with open(os.path.join(outputdir, "quacc_results.pkl"), "wb") as f:
+        pickle.dump(o, f)

setup.py

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+"""
+Copyright (c) Facebook, Inc. and its affiliates.
+This source code is licensed under the MIT license found in the
+LICENSE file in the root directory of this source tree.
+"""
+
+from setuptools import find_packages, setup
+
+setup(
+    name="omdata",
+    version="0.1.0",
+    description="Code for generating OMOL input configurations",
+    url="http://github.com/Open-Catalyst-Project/om-data",
+    packages=find_packages(),
+    install_requires=["ase", "quacc[sella]>=0.7.2"],
+    include_package_data=True,
+)