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Function _guess_radii_from_types has a Cognitive Complexity of 6 (exceeds 5 allowed). Consider refactoring.
Open

def _guess_radii_from_types(interface, group, guessed):
    radii = np.copy(group.radii)

    _dict = interface.radii_dict
    for aname in np.unique(group.names):
Severity: Minor
Found in pytim/properties.py - About 25 mins to fix

Cognitive Complexity

Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.

A method's cognitive complexity is based on a few simple rules:

  • Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
  • Code is considered more complex for each "break in the linear flow of the code"
  • Code is considered more complex when "flow breaking structures are nested"

Further reading

Function compute has a Cognitive Complexity of 6 (exceeds 5 allowed). Consider refactoring.
Open

    def compute(self, inp, kargs=None):
        """Compute the observable.

        :param ndarray inp:  the input atom group. The length must be a multiple
                             of three
Severity: Minor
Found in pytim/observables/orientation.py - About 25 mins to fix

Cognitive Complexity

Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.

A method's cognitive complexity is based on a few simple rules:

  • Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
  • Code is considered more complex for each "break in the linear flow of the code"
  • Code is considered more complex when "flow breaking structures are nested"

Further reading

Function assign_normal has a Cognitive Complexity of 6 (exceeds 5 allowed). Consider refactoring.
Open

    def assign_normal(self, normal):
        interface = self.interface
        if not (interface.symmetry == 'planar'):
            raise ValueError(" wrong symmetry for normal assignement")
        if interface.analysis_group is None:
Severity: Minor
Found in pytim/sanity_check.py - About 25 mins to fix

Cognitive Complexity

Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.

A method's cognitive complexity is based on a few simple rules:

  • Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
  • Code is considered more complex for each "break in the linear flow of the code"
  • Code is considered more complex when "flow breaking structures are nested"

Further reading

Block comment should start with '# '
Open

#html_theme_path = [sphinx_rtd_theme.get_html_theme_path()]
Severity: Minor
Found in docs/source/conf.py by pep8

Separate inline comments by at least two spaces.

An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.

Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).

Okay: x = x + 1  # Increment x
Okay: x = x + 1    # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1  #Increment x
E262: x = x + 1  #  Increment x
E265: #Block comment
E266: ### Block comment

Block comment should start with '# '
Open

#import sphinx_rtd_theme
Severity: Minor
Found in docs/source/conf.py by pep8

Separate inline comments by at least two spaces.

An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.

Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).

Okay: x = x + 1  # Increment x
Okay: x = x + 1    # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1  #Increment x
E262: x = x + 1  #  Increment x
E265: #Block comment
E266: ### Block comment

Block comment should start with '# '
Open

#html_theme = "sphinx_rtd_theme"
Severity: Minor
Found in docs/source/conf.py by pep8

Separate inline comments by at least two spaces.

An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.

Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).

Okay: x = x + 1  # Increment x
Okay: x = x + 1    # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1  #Increment x
E262: x = x + 1  #  Increment x
E265: #Block comment
E266: ### Block comment

Missing whitespace after ','
Open

        'numpy>=1.26.4,<2.0.0', 'cython>=0.24.1','gsd>=3.0.0','MDAnalysis>=2.7.0'
Severity: Minor
Found in setup.py by pep8

Each comma, semicolon or colon should be followed by whitespace.

Okay: [a, b]
Okay: (3,)
Okay: a[1:4]
Okay: a[:4]
Okay: a[1:]
Okay: a[1:4:2]
E231: ['a','b']
E231: foo(bar,baz)
E231: [{'a':'b'}]

Line too long (80 > 79 characters)
Open

# the docs.  This file should be a Windows icon file (.ico) being 16x16 or 32x32
Severity: Minor
Found in docs/source/conf.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Block comment should start with '# '
Open

#import sphinx_rtd_theme
Severity: Minor
Found in docs/source/conf.py by pep8

Separate inline comments by at least two spaces.

An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.

Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).

Okay: x = x + 1  # Increment x
Okay: x = x + 1    # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1  #Increment x
E262: x = x + 1  #  Increment x
E265: #Block comment
E266: ### Block comment

Line too long (81 > 79 characters)
Open

        'numpy>=1.26.4,<2.0.0', 'cython>=0.24.1','gsd>=3.0.0','MDAnalysis>=2.7.0'
Severity: Minor
Found in setup.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Do not use bare 'except'
Open

        except:
Severity: Minor
Found in pytim/gitim.py by pep8

When catching exceptions, mention specific exceptions when possible.

Okay: except Exception:
Okay: except BaseException:
E722: except:

Line too long (103 > 79 characters)
Open

                         "(bool) include atoms with zero radius in the analysis (excluded by default)")
Severity: Minor
Found in pytim/interface.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Comparison to false should be 'if cond is false:' or 'if not cond:'
Open

                if self.include_zero_radius == False and not (_radius[atom] > 0.0):
Severity: Minor
Found in pytim/itim.py by pep8

Comparison to singletons should use "is" or "is not".

Comparisons to singletons like None should always be done
with "is" or "is not", never the equality operators.

Okay: if arg is not None:
E711: if arg != None:
E711: if None == arg:
E712: if arg == True:
E712: if False == arg:

Also, beware of writing if x when you really mean if x is not None
-- e.g. when testing whether a variable or argument that defaults to
None was set to some other value.  The other value might have a type
(such as a container) that could be false in a boolean context!

Line too long (111 > 79 characters)
Open

UNDEFINED_RADIUS = "one or more atoms do not have a corresponding radius in the default or provided dictionary"
Severity: Minor
Found in pytim/messages.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Line too long (88 > 79 characters)
Open

        if not self.include_zero_radius: self.group = self.group[self.group.radii > 0.0]
Severity: Minor
Found in pytim/simple_interface.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Expected 2 blank lines, found 1
Open

def determine_samples(threshold_density, cluster_cut, n_neighbors):
Severity: Minor
Found in pytim/utilities_dbscan.py by pep8

Separate top-level function and class definitions with two blank lines.

Method definitions inside a class are separated by a single blank
line.

Extra blank lines may be used (sparingly) to separate groups of
related functions.  Blank lines may be omitted between a bunch of
related one-liners (e.g. a set of dummy implementations).

Use blank lines in functions, sparingly, to indicate logical
sections.

Okay: def a():\n    pass\n\n\ndef b():\n    pass
Okay: def a():\n    pass\n\n\nasync def b():\n    pass
Okay: def a():\n    pass\n\n\n# Foo\n# Bar\n\ndef b():\n    pass
Okay: default = 1\nfoo = 1
Okay: classify = 1\nfoo = 1

E301: class Foo:\n    b = 0\n    def bar():\n        pass
E302: def a():\n    pass\n\ndef b(n):\n    pass
E302: def a():\n    pass\n\nasync def b(n):\n    pass
E303: def a():\n    pass\n\n\n\ndef b(n):\n    pass
E303: def a():\n\n\n\n    pass
E304: @decorator\n\ndef a():\n    pass
E305: def a():\n    pass\na()
E306: def a():\n    def b():\n        pass\n    def c():\n        pass

Line too long (80 > 79 characters)
Open

        # we need to clip the triangulation to the basic cell, but ax.set_xlim()
Severity: Minor
Found in pytim/examples/example_triangulation.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Line too long (80 > 79 characters)
Open

        # create a matplotlib Triangulation (mtmplt_tri does not accept Delaunay
Severity: Minor
Found in pytim/examples/example_triangulation.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.

Block comment should start with '# '
Open

#radii = pytim_data.vdwradii(G43A1_TOP)
Severity: Minor
Found in pytim/examples/example_water.py by pep8

Separate inline comments by at least two spaces.

An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.

Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).

Okay: x = x + 1  # Increment x
Okay: x = x + 1    # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1  #Increment x
E262: x = x + 1  #  Increment x
E265: #Block comment
E266: ### Block comment

Line too long (105 > 79 characters)
Open

        >>> d2 = pytim.observables.RelativePosition(spherical=True).compute(u.atoms[:9],u.atoms[:9])[:,0]
Severity: Minor
Found in pytim/observables/basic_observables.py by pep8

Limit all lines to a maximum of 79 characters.

There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side.  The default wrapping on such
devices looks ugly.  Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.

Reports error E501.
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