orto 1.0.2__tar.gz → 1.0.4__tar.gz

{orto-1.0.2 → orto-1.0.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.2
+Version: 1.0.4
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.0.2 → orto-1.0.4}/orto/__init__.py

@@ -1,4 +1,3 @@
-from orto.cli import *
 """
 orto is a package for using Orca
-"""
+"""

orto-1.0.4/orto/__version__.py

@@ -0,0 +1 @@
+__version__ = '1.0.4'

{orto-1.0.2 → orto-1.0.4}/orto/input.py

@@ -4,6 +4,7 @@ import numpy as np
 import copy
 import xyz_py as xyzp
 
+from .exceptions import DataNotFoundError, DataFormattingError
 from . import extractor as oe
 from . import utils as ut
 
@@ -25,20 +26,20 @@ def get_nprocs(file_name: str | Path) -> int:
 
     Raises
     ------
-    oe.DataNotFoundError
+    DataNotFoundError
         If neither the PAL nor NProcs keyword is present in the input file
-    oe.DataFormattingError
+    DataFormattingError
         If both PAL and NProcs are present in the input file
-    oe.DataFormattingError
+    DataFormattingError
         If the PAL keyword is not a power of 2
-    oe.DataFormattingError
+    DataFormattingError
         If the %PAL block is malformed
     '''
 
     # Check for simple input line beginning with !
     try:
         simple = oe.SimpleInputExtractor.extract(file_name)
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         ut.red_exit(
             'Error: Missing simple input line (or !) in input file'
         )
@@ -66,22 +67,22 @@ def get_nprocs(file_name: str | Path) -> int:
     # Check for %PAL block in input file
     try:
         n_procs = oe.NProcsInputExtractor.extract(file_name)[0]
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         if _palprocs:
             n_procs = copy.copy(_palprocs)
             _palprocs = 0
         else:
-            raise oe.DataNotFoundError(
+            raise DataNotFoundError(
                 f'Missing number of processors in {file_name}\n'
                 'e.g. %pal nprocs 16 end'
             )
-    except oe.DataFormattingError:
-        raise oe.DataFormattingError(
+    except DataFormattingError:
+        raise DataFormattingError(
             f'%PAL block is malformed, perhaps missing END?\n in {file_name}'
         )
 
     if n_procs and _palprocs:
-        raise oe.DataFormattingError(
+        raise DataFormattingError(
             'Error: Both PAL and NProcs found in input file\n'
             f'PAL: {_palprocs}, NProcs: {n_procs}'
         )
@@ -107,15 +108,15 @@ def get_maxcore(file_name: str | Path) -> int:
 
     Raises
     ------
-    oe.DataNotFoundError
+    DataNotFoundError
         If %maxcore is not present in the input file
     '''
 
     # Load max core memory from input file
     try:
         maxcore = oe.MaxCoreInputExtractor.extract(file_name)[0]
-    except oe.DataNotFoundError:
-        raise oe.DataNotFoundError(
+    except DataNotFoundError:
+        raise DataNotFoundError(
             f'Missing max core memory in {file_name}\n'
             'e.g. %maxcore 3000'
         )
@@ -142,21 +143,21 @@ def check_xyz(file_name: str | Path, skip_check) -> None:
 
     Raises
     ------
-    oe.DataNotFoundError
+    DataNotFoundError
         If neither *xyzfile nor *xyz are present in the input file
-    oe.DataFormattingError
+    DataFormattingError
         If xyz file is not formatted correctly
     '''
 
     # Get xyz file name and check it exists and is formatted correctly
     try:
         xyz_file = oe.XYZFileInputExtractor.extract(file_name)
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         xyz_file = []
 
     try:
         xyzline = oe.XYZInputExtractor.extract(file_name)
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         xyzline = []
 
     if not len(xyz_file) and not len(xyzline):
@@ -183,7 +184,7 @@ def check_xyz(file_name: str | Path, skip_check) -> None:
                     allow_indices=False
                 )
             except xyzp.XYZError as e:
-                raise oe.DataFormattingError(
+                raise DataFormattingError(
                     f'{e}\n Use -sx to skip this check at your peril'
                 )
     return
@@ -207,31 +208,31 @@ def check_moinp_moread(file_name: str | Path) -> None:
 
     Raises
     ------
-    oe.DataNotFoundError
+    DataNotFoundError
         If only one of MORead and MOInp are present in the input file
-    oe.DataFormattingError
+    DataFormattingError
         If the stem of the input file and MOInp file are the same
-    oe.DataNotFoundError
+    DataNotFoundError
         If the MOInp file cannot be found
-    oe.DataFormattingError
+    DataFormattingError
         If the MOInp file has no extension
     '''
 
     # Check if MORead and/or MOInp are present
     try:
         moread = oe.MOReadExtractor.extract(file_name)
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         moread = []
     try:
         moinp = oe.MOInpExtractor.extract(file_name)
-    except oe.DataNotFoundError:
+    except DataNotFoundError:
         moinp = []
 
     # Error if only one word present or if more than one of each word
     if len(moinp) ^ len(moread):
-        raise oe.DataFormattingError('Error: Missing one of MOInp or MORead')
+        raise DataFormattingError('Error: Missing one of MOInp or MORead')
     if len(moinp) + len(moread) > 2:
-        raise oe.DataFormattingError(
+        raise DataFormattingError(
             'Error: Multiple MORead and/or MOInp detected'
         )
 
@@ -239,17 +240,17 @@ def check_moinp_moread(file_name: str | Path) -> None:
         # Error if input orbitals have same stem as input file
         moinp = Path(moinp[0])
         if moinp.stem == file_name.stem:
-            raise oe.DataFormattingError(
+            raise DataFormattingError(
                 'Error: Stem of orbital and input files cannot match'
             )
 
         # Error if cannot find orbital file
         if not moinp.suffix:
-            raise oe.DataFormattingError(
+            raise DataFormattingError(
                 f'Error: Orbital file {moinp} has no extension'
             )
         if not moinp.exists():
-            raise oe.DataFormattingError(
+            raise DataFormattingError(
                 f'Error: Orbital file {moinp} cannot be found'
             )
 

{orto-1.0.2 → orto-1.0.4}/orto.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.2
+Version: 1.0.4
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.0.2 → orto-1.0.4}/setup.py

@@ -8,7 +8,7 @@ Please see the `orto` documentation for more details.
 
 # DO NOT EDIT THIS NUMBER!
 # IT IS AUTOMATICALLY CHANGED BY python-semantic-release
-__version__ = '1.0.2'
+__version__ = '1.0.4'
 
 setuptools.setup(
     name='orto',

orto-1.0.2/orto/__version__.py

@@ -1 +0,0 @@
-__version__ = '1.0.2'