isort

Makefile

@@ -1,5 +1,5 @@
 .DEFAULT_GOAL := all
-isort = isort -rc qcengine
+isort = isort --float-to-top qcengine
 black = black qcengine
 autoflake = autoflake -ir --remove-all-unused-imports --ignore-init-module-imports --remove-unused-variables --exclude="**/tests/**" qcengine
 

qcengine/cli.py

@@ -8,6 +8,7 @@
 import sys
 from typing import Any, Dict
 
+from . import get_program  # run and run-procedure; info
 from . import (
     __version__,
     compute,
@@ -20,8 +21,6 @@
 )
 from .config import global_repr  # info
 
-from . import get_program  # run and run-procedure; info
-
 __all__ = ["main"]
 
 info_choices = frozenset(["version", "programs", "procedures", "config", "all"])

qcengine/exceptions.py

@@ -1,5 +1,5 @@
 import traceback
-from typing import Dict, Optional, Any
+from typing import Any, Dict, Optional
 
 from qcelemental.models import AtomicInput
 

qcengine/procedures/nwchem_opt/harvester.py

@@ -1,12 +1,12 @@
-from decimal import Decimal
-from typing import Tuple, List
 import re
+from decimal import Decimal
+from typing import List, Tuple
 
-from qcelemental.models import Molecule, AtomicResult, OptimizationInput, Provenance
+from qcelemental.models import AtomicResult, Molecule, OptimizationInput, Provenance
 from qcelemental.util import unnp
 
 from qcengine.programs.nwchem.harvester import harvest_outfile_pass
-from qcengine.programs.qcvar_identities_resources import build_out, build_atomicproperties
+from qcengine.programs.qcvar_identities_resources import build_atomicproperties, build_out
 from qcengine.programs.util import PreservingDict
 
 

qcengine/programs/adcc.py

@@ -1,14 +1,14 @@
 """
 Calls adcc
 """
-from typing import Dict, TYPE_CHECKING
+from typing import TYPE_CHECKING, Dict
 
-from qcelemental.util import safe_version, which_import
 from qcelemental.models import AtomicResult, Provenance
-from .qcvar_identities_resources import build_atomicproperties
+from qcelemental.util import safe_version, which_import
 
-from .model import ProgramHarness
 from ..exceptions import InputError, UnknownError
+from .model import ProgramHarness
+from .qcvar_identities_resources import build_atomicproperties
 
 if TYPE_CHECKING:
     from qcelemental.models import AtomicInput
@@ -84,7 +84,7 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
         model = input_model.model
         conv_tol = input_model.keywords.get("conv_tol", 1e-6)
 
-        need_one_of_states = {'n_spin_flip', 'n_triplets', 'n_states', 'n_singlets'}
+        need_one_of_states = {"n_spin_flip", "n_triplets", "n_states", "n_singlets"}
         if not (need_one_of_states & set(input_model.keywords)):
             input_model.keywords["n_states"] = 1
 

qcengine/programs/base.py

@@ -8,9 +8,8 @@
 from .adcc import AdccHarness
 from .cfour import CFOURHarness
 from .dftd3 import DFTD3Harness
-from .gcp import GCPHarness
-from .qcore import QcoreHarness, EntosHarness
 from .gamess import GAMESSHarness
+from .gcp import GCPHarness
 from .molpro import MolproHarness
 from .mopac import MopacHarness
 from .mp2d import MP2DHarness
@@ -19,6 +18,7 @@
 from .openmm import OpenMMHarness
 from .psi4 import Psi4Harness
 from .qchem import QChemHarness
+from .qcore import EntosHarness, QcoreHarness
 from .rdkit import RDKitHarness
 from .terachem import TeraChemHarness
 from .torchani import TorchANIHarness

qcengine/programs/nwchem/errors.py

@@ -1,5 +1,5 @@
 """Known errors for NWChem"""
-from typing import Dict, Any
+from typing import Any, Dict
 
 from qcelemental.models import AtomicInput
 

qcengine/programs/nwchem/harvester.py

@@ -2,7 +2,7 @@
 import logging
 import re
 from decimal import Decimal
-from typing import Tuple, Optional
+from typing import Optional, Tuple
 
 import numpy as np
 import qcelemental as qcel

qcengine/programs/nwchem/runner.py

@@ -18,8 +18,8 @@
 from ...exceptions import InputError
 from ...util import create_mpi_invocation, execute
 from ..model import ErrorCorrectionProgramHarness
-from .errors import all_errors
 from ..qcvar_identities_resources import build_atomicproperties, build_out
+from .errors import all_errors
 from .germinate import muster_modelchem
 from .harvester import harvest
 from .keywords import format_keywords

qcengine/programs/qcore.py

@@ -2,7 +2,7 @@
 The qcore QCEngine Harness
 """
 
-from typing import Any, Dict, List, Set, TYPE_CHECKING
+from typing import TYPE_CHECKING, Any, Dict, List, Set
 
 import numpy as np
 from qcelemental.models import AtomicResult, BasisSet

qcengine/programs/tests/test_adcc.py

@@ -1,11 +1,11 @@
 """Tests for adcc functionality"""
-import pytest
 import numpy as np
-import qcengine as qcng
+import pytest
 import qcelemental as qcel
+from qcelemental.testing import compare_values
 
+import qcengine as qcng
 from qcengine.testing import using
-from qcelemental.testing import compare_values
 
 
 @pytest.fixture

qcengine/programs/tests/test_dftd3_mp2d.py

@@ -1,6 +1,6 @@
 import copy
-
 import pprint
+
 import numpy as np
 import pytest
 import qcelemental as qcel

qcengine/programs/tests/test_nwchem.py

@@ -7,7 +7,6 @@
 import qcengine as qcng
 from qcengine.testing import using
 
-
 # Molecule where autoz fails
 _auto_z_problem = xyz = """C                    15.204188380000    -3.519180270000   -10.798726560000
 C                    15.097645630000    -2.650246400000    -8.505033680000

qcengine/programs/tests/test_qcore.py

@@ -1,6 +1,6 @@
+import numpy as np
 import pytest
 import qcelemental as qcel
-import numpy as np
 from qcelemental.testing import compare_recursive, compare_values
 
 import qcengine as qcng

qcengine/programs/turbomole/methods.py

@@ -1,4 +1,5 @@
 # Available methods
+
 METHODS = {
     # Dummy for HF
     "hf": ["hf"],