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Fourier Transformation #54

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Fourier Transformation #54

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SasmalSubarna
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github-actions bot commented Sep 9, 2021

There is only one chain in the pdb file
No protein molecules found
No protein molecules found

Test Report

Global Parameters

  • Engine = openai
  • n = 5

Results

Test Run 0 Run 1 Run 2 Run 3 Run 4
cubes Pass Pass Pass Pass Pass
derivative1d-ch Pass Pass Pass Fail Fail
derivative_2deg Pass Fail Pass Pass Pass
dipole Pass Pass Pass Pass Pass
fourier_transform Pass Pass Pass Pass Pass
hydrophobic_res Fail Fail Fail Fail Fail
integral Fail Fail Fail Fail Fail
trap Pass Pass Fail Fail Pass
invert_matrix Pass Pass Pass Pass Fail
mape Pass Fail Fail Fail Fail
mapping_operator Fail Fail Fail Fail Fail
matrix_factorial Fail Fail Fail Fail Fail
pair_wise Fail Fail Fail Fail Fail
pi Fail Fail Pass Fail Pass
random_walk Fail Fail Pass Fail Fail
remove-water-ch Fail Fail Fail Fail Fail
remove-water Fail Fail Fail Fail Fail
rmse-ch Pass Pass Pass Pass Pass
rmse Pass Pass Pass Pass Pass
rog Fail Fail Fail Pass Pass
select_frames Pass Pass Pass Pass Pass
sequence Pass Pass Pass Pass Pass
smoke Pass Pass Pass Pass Pass

Test Details

cubes
derivative1d-ch
derivative_2deg
dipole
fourier_transform
hydrophobic_res

Exception on response 3

name 'residues' is not defined
integral

Exception on response 3

invalid syntax (<string>, line 15)
trap

Exception on response 2

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''
invert_matrix

Exception on response 4

invalid syntax (<string>, line 13)
mape
mapping_operator

Exception on response 0

expected an indented block (<string>, line 14)

Exception on response 1

invalid syntax (<string>, line 13)

Exception on response 2

expected an indented block (<string>, line 14)

Exception on response 3

invalid syntax (<string>, line 13)

Exception on response 4

invalid syntax (<string>, line 14)
matrix_factorial
pair_wise

Exception on response 0

name 'alpha_carbon_coord' is not defined

Exception on response 1

name 'alpha_carbon_coord' is not defined

Exception on response 2

name 'alpha_carbon' is not defined

Exception on response 3

invalid syntax (<string>, line 18)

Exception on response 4

invalid syntax (<string>, line 18)
pi

Exception on response 0

invalid syntax (<string>, line 11)

Exception on response 1

invalid syntax (<string>, line 10)

Exception on response 3

unsupported operand type(s) for -: 'NoneType' and 'float'
random_walk

Exception on response 1

unsupported operand type(s) for *: 'NoneType' and 'NoneType'

Exception on response 4

unsupported operand type(s) for *: 'NoneType' and 'NoneType'
remove-water-ch

Exception on response 0

EOL while scanning string literal (<string>, line 12)

Exception on response 1

'NoneType' object has no attribute 'n_atoms'

Exception on response 2

invalid syntax (<string>, line 12)

Exception on response 3

xyz must be shape (Any, 9362, 3). You supplied  (200, 284, 3)

Exception on response 4

expected an indented block (<string>, line 14)
remove-water

Exception on response 0

invalid syntax (<string>, line 12)

Exception on response 1

xyz must be shape (Any, 9362, 3). You supplied  (200, 284, 3)

Exception on response 2

xyz must be shape (Any, 9362, 3). You supplied  (200, 284, 3)

Exception on response 3

xyz must be shape (Any, 9362, 3). You supplied  (200, 284, 3)

Exception on response 4

xyz must be shape (Any, 9362, 3). You supplied  (200, 284, 3)
rmse-ch
rmse
rog

Exception on response 0

name 'radius' is not defined

Exception on response 1

name 'radius' is not defined

Exception on response 2

name 'radius' is not defined
select_frames
sequence
smoke

@ziyueyang37
傅立叶变换 (#123)
1a525bf 
Co-authored-by: Ziyue Yang <[email protected]>
@github-actions
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2021.03.5
2021.03.5
1.9.6
1.9.6
No protein molecules found
1.9.6
1.9.6
2021.03.5
2021.03.5
2021.03.5
2021.03.5
2021.03.5
1.9.6
1.9.6
1.9.6
2021.03.5
2021.03.5
2021.03.5
2021.03.5
2021.03.5
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.9.6
1.8
1.8
1.8
1.8
2021.03.5
2021.03.5

Test Report

Global Parameters

  • Engine = openai
  • n = 5

Results

Test Run 0 Run 1 Run 2 Run 3 Run 4
lipinski_rule_of_five Fail Fail Fail Fail Fail
aa_polarity Fail Fail Fail Fail Fail
angle Fail Fail Fail Fail Fail
aromatic_aa Pass Pass Fail Pass Pass
condiff_1d Pass Pass Pass Pass Pass
cubes Pass Pass Pass Pass Pass
derivative1d-ch Fail Fail Fail Fail Fail
derivative_2deg Pass Pass Fail Fail Fail
determinant Fail Fail Fail Fail Fail
dipole Fail Fail Fail Fail Fail
eigen Fail Fail Fail Pass Fail
element_name Pass Pass Pass Pass Pass
energy_of_e Pass Pass Fail Pass Pass
force_constant Fail Fail Fail Fail Fail
fourier_1d Fail Fail Fail Fail Fail
fourier_transform Pass Pass Pass Pass Pass
fourier_transform Pass Pass Pass Pass Pass
hydrophobic_res Fail Fail Fail Fail Fail
integral Fail Fail Fail Fail Fail
trap Pass Pass Pass Pass Pass
invert_matrix Fail Fail Fail Pass Pass
iupac2smiles Fail Fail Fail Fail Fail
kld Pass Pass Pass Pass Pass
mape Pass Pass Fail Fail Fail
mapping_operator Fail Fail Fail Fail Fail
matpow Fail Fail Fail Fail Pass
matrix_factorial Fail Fail Fail Fail Fail
net_charge Fail Fail Fail Fail Fail
solve_ode Fail Fail Fail Fail Fail
ohe Fail Fail Fail Fail Fail
pair_wise Fail Fail Fail Fail Fail
pi Pass Pass Pass Pass Fail
Num_trials Fail Fail Fail Fail Fail
qed Fail Fail Fail Fail Fail
quantile Fail Fail Fail Fail Fail
random_walk Fail Fail Fail Fail Fail
rank Fail Pass Pass Pass Fail
rank Pass Pass Pass Fail Pass
remove-water-ch Pass Fail Fail Fail Fail
remove-water Fail Fail Fail Fail Fail
rmse-ch Pass Pass Pass Pass Pass
rmse Pass Pass Pass Pass Pass
rog Fail Fail Fail Pass Fail
select_frames Pass Pass Pass Pass Pass
sequence Pass Pass Pass Pass Pass
smoke Pass Pass Pass Pass Pass
sle Fail Fail Fail Fail Fail
spectral_r Fail Fail Fail Fail Fail
substructure Fail Fail Fail Fail Fail
taylor_series Fail Fail Fail Fail Fail
cos Pass Pass Pass Pass Pass
sin Pass Pass Pass Pass Pass
tan Pass Pass Pass Pass Pass
vapor_pressure Fail Fail Fail Fail Fail

Test Details

lipinski_rule_of_five

Exception on response 0

module 'rdkit.Chem' has no attribute 'rdMolDescriptors'

Exception on response 1

module 'rdkit.Chem' has no attribute 'rdMolDescriptors'

Exception on response 2

invalid syntax (<string>, line 27)

Exception on response 3

invalid syntax (<string>, line 26)

Exception on response 4

invalid syntax (<string>, line 26)
aa_polarity

Exception on response 0

invalid syntax (<string>, line 20)

Exception on response 1

expected an indented block (<string>, line 21)

Exception on response 2

expected an indented block (<string>, line 21)

Exception on response 3

invalid syntax (<string>, line 18)

Exception on response 4

EOL while scanning string literal (<string>, line 18)
angle

Exception on response 0

invalid syntax (<string>, line 20)

Exception on response 1

invalid syntax (<string>, line 19)

Exception on response 2

invalid syntax (<string>, line 19)

Exception on response 3

invalid syntax (<string>, line 19)

Exception on response 4

invalid syntax (<string>, line 20)
aromatic_aa

Exception on response 2

invalid syntax (<string>, line 20)
condiff_1d
cubes
derivative1d-ch

Exception on response 1

invalid syntax (<string>, line 20)
derivative_2deg
determinant

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 1

invalid syntax (<string>, line 20)

Exception on response 2

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 4

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''
dipole

Exception on response 0

unsupported operand type(s) for -: 'float' and 'NoneType'

Exception on response 1

unsupported operand type(s) for -: 'float' and 'NoneType'

Exception on response 2

unsupported operand type(s) for -: 'float' and 'NoneType'

Exception on response 3

unsupported operand type(s) for -: 'float' and 'NoneType'
eigen

Exception on response 0

cannot unpack non-iterable NoneType object

Exception on response 1

cannot unpack non-iterable NoneType object

Exception on response 2

cannot unpack non-iterable NoneType object

Exception on response 4

cannot unpack non-iterable NoneType object
element_name
energy_of_e
force_constant
fourier_1d

Exception on response 0

invalid syntax (<string>, line 20)

Exception on response 1

unsupported operand type(s) for *: 'float' and 'numpy.ufunc'

Exception on response 2

invalid syntax (<string>, line 20)

Exception on response 3

name 'numpy' is not defined

Exception on response 4

invalid syntax (<string>, line 20)
fourier_transform
fourier_transform
hydrophobic_res

Exception on response 3

invalid syntax (<string>, line 23)
integral

Exception on response 4

invalid syntax (<string>, line 21)
trap
invert_matrix
iupac2smiles

Exception on response 0

Python argument types in
   rdkit.Chem.rdmolfiles.MolToSmiles(NoneType)
did not match C++ signature:
   MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)

Exception on response 1

Python argument types in
   rdkit.Chem.rdmolfiles.MolToSmiles(NoneType)
did not match C++ signature:
   MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)

Exception on response 2

Python argument types in
   rdkit.Chem.rdmolfiles.MolToSmiles(NoneType)
did not match C++ signature:
   MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)

Exception on response 3

Python argument types in
   rdkit.Chem.rdmolfiles.MolToSmiles(NoneType)
did not match C++ signature:
   MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)

Exception on response 4

Python argument types in
   rdkit.Chem.rdmolfiles.MolToSmiles(NoneType)
did not match C++ signature:
   MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)
kld
mape
mapping_operator

Exception on response 0

expected an indented block (<string>, line 20)

Exception on response 1

expected an indented block (<string>, line 20)

Exception on response 2

expected an indented block (<string>, line 20)

Exception on response 3

invalid syntax (<string>, line 19)

Exception on response 4

expected an indented block (<string>, line 19)
matpow

Exception on response 0

invalid syntax (<string>, line 21)

Exception on response 1

invalid syntax (<string>, line 22)

Exception on response 2

invalid syntax (<string>, line 22)

Exception on response 3

invalid syntax (<string>, line 22)
matrix_factorial

Exception on response 1

only integer scalar arrays can be converted to a scalar index

Exception on response 2

only integer scalar arrays can be converted to a scalar index

Exception on response 4

only integer scalar arrays can be converted to a scalar index
net_charge

Exception on response 0

invalid syntax (<string>, line 18)
solve_ode

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 1

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 2

unsupported operand type(s) for *: 'int' and 'function'

Exception on response 3

expected an indented block (<string>, line 21)

Exception on response 4

invalid syntax (<string>, line 21)
ohe

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 1

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 2

invalid syntax (<string>, line 19)

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 4

'list' object has no attribute 'shape'
pair_wise

Exception on response 0

invalid syntax (<string>, line 23)

Exception on response 1

name 'pair' is not defined

Exception on response 2

name 'n' is not defined

Exception on response 3

unsupported operand type(s) for /: 'NoneType' and 'int'

Exception on response 4

invalid syntax (<string>, line 23)
pi

Exception on response 4

unsupported operand type(s) for -: 'NoneType' and 'float'
Num_trials
qed

Exception on response 0

name 'np' is not defined

Exception on response 1

name 'np' is not defined

Exception on response 2

name 'np' is not defined

Exception on response 3

name 'np' is not defined

Exception on response 4

name 'np' is not defined
quantile

Exception on response 0

operands could not be broadcast together with shapes (300,) (3,)

Exception on response 1

operands could not be broadcast together with shapes (300,) (3,)

Exception on response 2

operands could not be broadcast together with shapes (300,) (3,)

Exception on response 3

operands could not be broadcast together with shapes (300,) (3,)

Exception on response 4

The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()
random_walk

Exception on response 0

unsupported operand type(s) for *: 'NoneType' and 'NoneType'

Exception on response 1

unsupported operand type(s) for /: 'float' and 'module'

Exception on response 2

unsupported operand type(s) for *: 'NoneType' and 'NoneType'

Exception on response 3

expected an indented block (<string>, line 22)
rank

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 4

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''
rank

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''
remove-water-ch

Exception on response 1

Malformed TRR file. Number of atoms <= 0. Are you sure this is a valid GROMACS TRR file?

Exception on response 2

Malformed TRR file. Number of atoms <= 0. Are you sure this is a valid GROMACS TRR file?

Exception on response 3

Malformed TRR file. Number of atoms <= 0. Are you sure this is a valid GROMACS TRR file?

Exception on response 4

Malformed TRR file. Number of atoms <= 0. Are you sure this is a valid GROMACS TRR file?
remove-water

Exception on response 0

Malformed TRR file. Number of atoms <= 0. Are you sure this is a valid GROMACS TRR file?

Exception on response 1

invalid syntax (<string>, line 20)

Exception on response 2

invalid syntax (<string>, line 20)

Exception on response 3

EOL while scanning string literal (<string>, line 17)

Exception on response 4

invalid syntax (<string>, line 19)
rmse-ch
rmse
rog

Exception on response 0

name 'radius_of' is not defined

Exception on response 1

name 'radius' is not defined

Exception on response 2

name 'radius_' is not defined

Exception on response 4

name 'radius' is not defined
select_frames
sequence
smoke
sle

Exception on response 0

'NoneType' object has no attribute 'values'

Exception on response 1

Sympify of expression 'could not parse '4x + 3y = 20'' failed, because of exception being raised:
SyntaxError: invalid syntax (<string>, line 1)

Exception on response 2

invalid syntax (<string>, line 19)

Exception on response 3

'NoneType' object has no attribute 'values'

Exception on response 4

'NoneType' object has no attribute 'values'
spectral_r

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 1

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 2

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 4

name 'spectral' is not defined
substructure

Exception on response 0

invalid syntax (<string>, line 24)

Exception on response 1

invalid syntax (<string>, line 24)

Exception on response 2

invalid syntax (<string>, line 20)

Exception on response 3

name 'os' is not defined

Exception on response 4

name 'os' is not defined
taylor_series

Exception on response 0

invalid syntax (<string>, line 21)

Exception on response 1

invalid syntax (<string>, line 21)

Exception on response 3

invalid syntax (<string>, line 22)

Exception on response 4

return arrays must be of ArrayType
cos
sin
tan
vapor_pressure

Exception on response 0

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 1

cannot import name 'MoleculeDesc' from 'rdkit.ML.Descriptors' (/opt/hostedtoolcache/Python/3.8.12/x64/lib/python3.8/site-packages/rdkit/ML/Descriptors/__init__.py)

Exception on response 2

name 'joblib' is not defined

Exception on response 3

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

Exception on response 4

ufunc 'isfinite' not supported for the input types, and the inputs could not be safely coerced to any supported types according to the casting rule ''safe''

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2 participants
@SasmalSubarna @ziyueyang37