Import slayer

.gitignore

@@ -100,6 +100,7 @@ debug_latest
 TEST
 */test.py
 */test.dat
+install*
 
 # Other random files people have added.
 svn_source

.isort.cfg

@@ -0,0 +1,10 @@
+[settings]
+line_length=120
+include_trailing_comma=True
+force_grid_wrap=0
+use_parentheses=True
+multi_line_output=3
+profile=black
+skip_gitignore=True
+skip_glob=psi4/driver/qcdb/*, samples/*, tests/*
+

conda/_conda_vers.py

@@ -33,6 +33,7 @@
 import sys
 from distutils.core import setup
 
+
 def version_func():
     import subprocess
 

devtools/scripts/ci_print_failing.py

@@ -1,8 +1,8 @@
 #!/usr/bin/env python
-import re
-import sys
 import json
 import os
+import re
+import sys
 
 badtests = []
 testfail = re.compile(r'^\s*(?P<num>\d+) - (?P<name>\w+(?:-\w+)*) \(Failed\)\s*$')

devtools/scripts/ci_run_test.py

@@ -1,8 +1,7 @@
 #!/usr/bin/env python
+import subprocess
 import sys
 import time
-import subprocess
-
 
 # <<<  run ctest  >>>
 retcode = subprocess.Popen(['ctest', '-j2', '-L', 'smoke'], bufsize=0,

doc/sphinxman/document_capabilities.py

@@ -1,12 +1,12 @@
 #!/usr/bin/env python
 
-import ast
 import argparse
+import ast
 import unicodedata
 from pathlib import Path
 
-from psi4.driver.procrouting.proc_data import method_governing_type_keywords
 from psi4.driver.p4util.exceptions import sanitize_method
+from psi4.driver.procrouting.proc_data import method_governing_type_keywords
 
 # stdsuite DFT methods set explicitly to "scf_type" since the DFTs aren't individually entered in proc_data.py
 method_governing_type_keywords["svwn"] = "scf_type"

doc/sphinxman/document_cfour.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 InsertPath = '/../../../'

doc/sphinxman/document_databases.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 if (len(sys.argv) == 2):

doc/sphinxman/document_driver.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 InsertPath = '/../../../'

doc/sphinxman/document_efpfrag.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 InsertPath = '/../../../'

doc/sphinxman/document_plugins.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 InsertPath = '/../../../'

doc/sphinxman/document_psifiles.py

@@ -28,11 +28,10 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
-
+import sys
 
 DriverPath = ''
 InsertPath = '/../../../'

doc/sphinxman/document_stubs.py

@@ -28,13 +28,12 @@
 # @END LICENSE
 #
 
-import sys
-import os
 import glob
+import os
 import re
+import sys
 from pathlib import Path
 
-
 DriverPath = ''
 if (len(sys.argv) == 2):
     DriverPath = sys.argv[1] + '/'

doc/sphinxman/extract_changeset.py

@@ -30,6 +30,7 @@
 
 import os
 import sys
+
 # Extracts last git changelog item into html for psicode
 
 gitlast = 'feed/latest_trac_changeset.txt'  # path to output file with latest changeset

psi4/__init__.py

@@ -26,6 +26,9 @@
 # @END LICENSE
 #
 
+"""
+isort:skip_file
+"""
 
 # Figure out paths
 # * in figuring out psidatadir: envvar trumps staged/installed

psi4/driver/__init__.py

@@ -26,33 +26,25 @@
 # @END LICENSE
 #
 
-import pickle
-
+from . import psifiles as psif
 from .constants import *
-from psi4.driver import psifiles as psif
-
-from psi4.driver.ipi_broker import ipi_broker
-from psi4.driver.molutil import *
-from psi4.driver.inputparser import process_input
-from psi4.driver.p4util.util import *
-from psi4.driver.p4util.testing import *
-from psi4.driver.p4util.fcidump import *
-from psi4.driver.p4util.fchk import *
-from psi4.driver.p4util.text import *
-from psi4.driver.qmmm import QMMM, QMMMbohr
-from psi4.driver.pluginutil import *
-
-from psi4.driver import gaussian_n
-from psi4.driver import aliases
-from psi4.driver import diatomic
-from psi4.driver import wrapper_database
-from psi4.driver import wrapper_autofrag
-from psi4.driver import schema_wrapper
-from psi4.driver import schema_wrapper as json_wrapper # Deprecate in 1.4
-from psi4.driver import frac
 
-from psi4.driver.driver import *
+# isort: split
 
-# Single functions
-from psi4.driver.driver_cbs import cbs  # remove in v1.8 when UpgradeHelper expires
-from psi4.driver.p4util.python_helpers import set_options, set_module_options, pcm_helper, basis_helper
+from . import aliases, diatomic, frac, gaussian_n
+from . import schema_wrapper as json_wrapper  # Deprecate in 1.4
+from . import schema_wrapper as schema_wrapper
+from . import wrapper_autofrag, wrapper_database
+from .driver import *
+from .driver_cbs import cbs  # remove in v1.8 when UpgradeHelper expires
+from .inputparser import process_input
+from .ipi_broker import ipi_broker
+from .molutil import *
+from .p4util.fchk import *
+from .p4util.fcidump import *
+from .p4util.python_helpers import basis_helper, pcm_helper, set_module_options, set_options
+from .p4util.testing import *
+from .p4util.text import *
+from .p4util.util import *
+from .pluginutil import *
+from .qmmm import QMMM, QMMMbohr

psi4/driver/aliases.py

@@ -40,9 +40,6 @@
     "sherrill_gold_standard",
 ]
 
-import os
-import re
-import warnings
 from typing import Any, Dict, List
 
 CBSMetadata = List[Dict[str, Any]]

psi4/driver/constants.py

@@ -56,13 +56,16 @@
 # printing and logging formatting niceties
 import pprint
 from functools import partial
+
 import numpy as np
+
 pp = pprint.PrettyPrinter(width=120, compact=True, indent=1)
 nppp = partial(np.array_str, max_line_width=120, precision=8, suppress_small=True)
 nppp10 = partial(np.array_str, max_line_width=120, precision=10, suppress_small=True)
 del np, partial, pprint
 
 # ensure Psi4 py-side constants are fixed at CODATA 2014, regardless of qcel default
 import qcelemental as qcel
+
 constants = qcel.PhysicalConstantsContext("CODATA2014")
 del qcel

psi4/driver/diatomic.py

@@ -36,8 +36,9 @@
 import numpy as np
 
 from psi4 import core
-from psi4.driver import constants
-from psi4.driver.p4util.exceptions import *
+
+from . import constants
+from .p4util.exceptions import *
 
 
 def least_squares_fit_polynomial(

psi4/driver/driver.py

@@ -31,32 +31,24 @@
 frequency calculations.
 
 """
+import copy
 import json
+import logging
 import os
 import re
-import copy
 import shutil
-import sys
-import logging
 from typing import Dict, Optional, Union
-import logging
 
 import numpy as np
 
 from psi4 import core  # for typing
-from .constants import constants
-from psi4.driver import driver_util
-from psi4.driver import driver_cbs
-from psi4.driver import driver_nbody
-from psi4.driver import driver_findif
-from psi4.driver import task_planner
-from psi4.driver import p4util
-from psi4.driver import qcdb
-from psi4.driver import pp, nppp, nppp10
-from psi4.driver.p4util.exceptions import *
-from psi4.driver.procrouting import *
-from psi4.driver.mdi_engine import mdi_run
-from psi4.driver.task_base import AtomicComputer
+
+from . import driver_cbs, driver_findif, driver_nbody, driver_util, p4util, qcdb, task_planner
+from .constants import constants, nppp, nppp10, pp
+from .mdi_engine import mdi_run
+from .p4util.exceptions import *
+from .procrouting import *
+from .task_base import AtomicComputer
 
 # never import wrappers or aliases into this file
 

psi4/driver/driver_cbs.py

@@ -142,30 +142,35 @@
 
 """
 
-import math
-import re
-import sys
 import copy
-import pprint
-from typing import Any, Callable, Dict, List, Optional, Tuple, Union, TYPE_CHECKING
-pp = pprint.PrettyPrinter(width=120, compact=True, indent=1)
 import logging
+import re
+import sys
+from typing import TYPE_CHECKING, Any, Callable, Dict, List, Optional, Tuple, Union
 
 import numpy as np
+
 try:
     from pydantic.v1 import Field, validator
 except ImportError:
     from pydantic import Field, validator
+
 from qcelemental.models import AtomicResult, DriverEnum
 
 from psi4 import core
-from psi4.driver import driver_util, p4util, pp
-from psi4.driver import qcdb
-from psi4.driver.driver_cbs_helper import composite_procedures, register_composite_function, register_xtpl_function, xtpl_procedures  # lgtm[py/unused-import]
-from psi4.driver.driver_util import UpgradeHelper
-from psi4.driver.p4util.exceptions import ValidationError
-from psi4.driver.procrouting.interface_cfour import cfour_psivar_list
-from psi4.driver.task_base import AtomicComputer, BaseComputer, EnergyGradientHessianWfnReturn
+
+from . import driver_util, p4util, qcdb
+from .constants import pp
+from .driver_cbs_helper import (  # lgtm[py/unused-import]
+    composite_procedures,
+    register_composite_function,
+    register_xtpl_function,
+    xtpl_procedures,
+)
+from .driver_util import UpgradeHelper
+from .p4util.exceptions import ValidationError
+from .procrouting.interface_cfour import cfour_psivar_list
+from .task_base import AtomicComputer, BaseComputer, EnergyGradientHessianWfnReturn
 
 if TYPE_CHECKING:
     import qcportal
@@ -1025,7 +1030,6 @@ def cbs(func, label, **kwargs):
     >>> TODO optimize('mp2', corl_basis='cc-pV[DT]Z', corl_scheme='corl_xtpl_helgaker_2', func=cbs)
 
     """
-    pass
 
 
 ##  Aliases  ##

psi4/driver/driver_cbs_helper.py

@@ -26,17 +26,17 @@
 # @END LICENSE
 #
 
+import logging
 import math
-from functools import partial
 from typing import Callable, Optional, Union
-import logging
 
 import numpy as np
 
 from psi4 import core
-from psi4.driver.p4util.exceptions import ValidationError
-nppp = partial(np.array_str, max_line_width=120, precision=8, suppress_small=True)  # when safe, "from psi4.driver import nppp"
-from psi4.driver.aliases import sherrill_gold_standard, allen_focal_point
+
+from .aliases import allen_focal_point, sherrill_gold_standard
+from .constants import nppp
+from .p4util.exceptions import ValidationError
 
 logger = logging.getLogger(__name__)