Disable parallelism on tutorials job, refactor CI #56
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pbark
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* MolecularProblem class introduced with a dummy unit test. Changed transformers signatures. * Folder structure fixed. * Code refactoring. * Basic auxiliary fermionic operators added to MolecularProblem class. * Dipole operators added to MolecularProblem class. Extended and refactored the unit test. * Improved naming. * Code refactoring. * Docs added. * Unit tests added. * Fixed imports. * Fixed imports for psi4. * Fix QMolecule imports in docs * fix docs * Docs fixed. * Code refactoring as per PR feedback. * Moved driver running out of constructor in MolecularProblem. * Import order fix. * Introduced relative imports. * Imports improved. * Imports improved. * MolecularProblem class introduced with a dummy unit test. Changed transformers signatures. * Folder structure fixed. * Code refactoring. * Basic auxiliary fermionic operators added to MolecularProblem class. * Dipole operators added to MolecularProblem class. Extended and refactored the unit test. * Improved naming. * Code refactoring. * Docs added. * Unit tests added. * Fixed imports. * Fixed imports for psi4. * Fix Github Actions (#37) * Update Alejandro Pozas-Kerstjens' details (#36) Corrected name and changed canonical email of @apozas. Co-authored-by: Manoel Marques <[email protected]> * Improve StarAlgebra (#38) * improve StarAlgebra * fix wrong type hint * fix type hint Co-authored-by: Panagiotis Barkoutsos <[email protected]> * Some FermionicOp speed-improvements (#34) * Do zero-operator check asap. Rather than first computing the number of commutations we can always perform the check whether we end up with a zero-operator first. This saves us a number of computations in some scenarios. Benchmark prior to this commit: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 42 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 88.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 20.7 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 118 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 101 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 64.1 usec per loop ``` And after: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 43.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 88.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 18.9 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 119 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 22.7 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 97.8 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 59.9 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Leverage list indexing. Strings in Python are immutable which means that whenever you append to a String you actually need to construct a new one. Since this is not really necessary here, we can instead construct the label from a list and only convert it to a string in the end. We also don't need to cast the `new_char` as we have handled the only `int`-based case by the if-statement. New benchmark results: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 37.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 80.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 22.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 111 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 86.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 54.4 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Precompute the number of commutations. Rather than re-computing the number of commutations within each for-loop iteration, we can store the total count ahead of time and adapt it as we progress. Furthermore, since we really only care about the parity, we only need to update the coefficient if `count` is odd. This results in a speedup of almost x2 compared to before: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 40.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 46.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 20.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 55.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 54.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 51.4 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Fix lint and mypy Co-authored-by: 1ucian0 <[email protected]> Co-authored-by: Manoel Marques <[email protected]> Co-authored-by: Panagiotis Barkoutsos <[email protected]> * Re-organize unit tests along folder structure as per code (#41) * Fix QMolecule imports in docs * fix docs * Docs fixed. * Code refactoring as per PR feedback. * Moved driver running out of constructor in MolecularProblem. * Import order fix. * Disable parallel CI tutorials run (#56) * Introduced relative imports. * Imports improved. * Imports improved. * Optimization and cleanup of FermionicOp (#58) * optimize _single_mul * optimize adjoint * optimize _validate_label * add a unit test for invalid labels * Comply with pylint 2.7.0 (#61) * Use generators to comply with pylint 2.7.0 Since pylint 2.7.0, generators are being suggested whenever possible [1]. This commit makes Qiskit Nature comply with that. [1]: https://github.com/PyCQA/pylint/blob/master/ChangeLog#L182-L188 * Add h5py.Group to ignored pylint classes Since pylint 2.7.0 the following errors occur: qiskit_nature/qmolecule.py:203:43: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:207:42: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:211:49: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:213:44: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:217:48: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:219:63: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:223:49: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:225:46: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:227:45: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:236:53: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:238:49: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:240:46: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:586:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:589:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:597:51: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:600:56: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:603:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:606:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:609:49: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:613:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:616:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:620:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:623:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:626:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:630:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:633:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:636:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:640:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:643:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:646:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:649:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:652:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:655:59: E1101: Instance of 'Group' has no 'shape' member (no-member) I am unsure what exactly causes these because in all cases, the type should actually be a numpy array or an h5py.Database and not a Group. Thus, I am adding this class to the ignored ones for the time being. * Docs on chemist notation added. * Imports fixed. * MolecularProblem unit test added with a transformer. * Code refactoring. Improved tests. * Code refactoring. * Code refactoring. * Unit tests for integrals calculator extended. * Integrals calculator return type unified. * fermionic_op_builder.py fixed. Type hints added. * angular_momentum_integrals_calculator.py code duplication removed. * Added detailed fermionic_op_builder.py tests. * Improved wording in fermionic_op_builder.py docs. * Deleted a dummy label from fermionic_op_builder.py. * Extracted test_fermionic_op_builder.py expected data to files. * Reintroduced a dummy label in fermionic_op_builder.py to avoid fails (to be addressed later). * Docs extended for order of operators. * Added raw files for test_molecular_problem.py * Subtests introduced. * Tests fixed. * fixes lint * Ddt introduced in unit tests. * Dummy label coeff set to 0. * Comments added. * Spelling fixed. Co-authored-by: Manoel Marques <[email protected]> Co-authored-by: Panagiotis Barkoutsos <[email protected]> Co-authored-by: Alex Pozas-Kerstjens <[email protected]> Co-authored-by: Ikko Hamamura <[email protected]> Co-authored-by: Max Rossmannek <[email protected]> Co-authored-by: 1ucian0 <[email protected]> Co-authored-by: Takashi Imamichi <[email protected]>
Anthony-Gandon
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Anthony-Gandon
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* MolecularProblem class introduced with a dummy unit test. Changed transformers signatures. * Folder structure fixed. * Code refactoring. * Basic auxiliary fermionic operators added to MolecularProblem class. * Dipole operators added to MolecularProblem class. Extended and refactored the unit test. * Improved naming. * Code refactoring. * Docs added. * Unit tests added. * Fixed imports. * Fixed imports for psi4. * Fix QMolecule imports in docs * fix docs * Docs fixed. * Code refactoring as per PR feedback. * Moved driver running out of constructor in MolecularProblem. * Import order fix. * Introduced relative imports. * Imports improved. * Imports improved. * MolecularProblem class introduced with a dummy unit test. Changed transformers signatures. * Folder structure fixed. * Code refactoring. * Basic auxiliary fermionic operators added to MolecularProblem class. * Dipole operators added to MolecularProblem class. Extended and refactored the unit test. * Improved naming. * Code refactoring. * Docs added. * Unit tests added. * Fixed imports. * Fixed imports for psi4. * Fix Github Actions (qiskit-community#37) * Update Alejandro Pozas-Kerstjens' details (qiskit-community#36) Corrected name and changed canonical email of @apozas. Co-authored-by: Manoel Marques <[email protected]> * Improve StarAlgebra (qiskit-community#38) * improve StarAlgebra * fix wrong type hint * fix type hint Co-authored-by: Panagiotis Barkoutsos <[email protected]> * Some FermionicOp speed-improvements (qiskit-community#34) * Do zero-operator check asap. Rather than first computing the number of commutations we can always perform the check whether we end up with a zero-operator first. This saves us a number of computations in some scenarios. Benchmark prior to this commit: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 42 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 88.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 20.7 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 118 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 101 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 64.1 usec per loop ``` And after: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 43.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 88.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 18.9 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 119 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 22.7 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 97.8 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 59.9 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Leverage list indexing. Strings in Python are immutable which means that whenever you append to a String you actually need to construct a new one. Since this is not really necessary here, we can instead construct the label from a list and only convert it to a string in the end. We also don't need to cast the `new_char` as we have handled the only `int`-based case by the if-statement. New benchmark results: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 37.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 80.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 22.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 111 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 86.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 54.4 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Precompute the number of commutations. Rather than re-computing the number of commutations within each for-loop iteration, we can store the total count ahead of time and adapt it as we progress. Furthermore, since we really only care about the parity, we only need to update the coefficient if `count` is odd. This results in a speedup of almost x2 compared to before: ``` python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('I'*100)" 1000 loops, best of 5: 40.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('I'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 46.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 20.5 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('-'*100)" 1000 loops, best of 5: 55.6 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('+'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 23.2 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('+'*100)" 1000 loops, best of 5: 54.4 usec per loop python -m timeit -n 1000 -s "from qiskit_nature.operators.second_quantization import FermionicOp" "FermionicOp('N'*100) @ FermionicOp('N'*100)" 1000 loops, best of 5: 51.4 usec per loop ``` Co-authored-by: 1ucian0 <[email protected]> * Fix lint and mypy Co-authored-by: 1ucian0 <[email protected]> Co-authored-by: Manoel Marques <[email protected]> Co-authored-by: Panagiotis Barkoutsos <[email protected]> * Re-organize unit tests along folder structure as per code (qiskit-community#41) * Fix QMolecule imports in docs * fix docs * Docs fixed. * Code refactoring as per PR feedback. * Moved driver running out of constructor in MolecularProblem. * Import order fix. * Disable parallel CI tutorials run (qiskit-community#56) * Introduced relative imports. * Imports improved. * Imports improved. * Optimization and cleanup of FermionicOp (qiskit-community#58) * optimize _single_mul * optimize adjoint * optimize _validate_label * add a unit test for invalid labels * Comply with pylint 2.7.0 (qiskit-community#61) * Use generators to comply with pylint 2.7.0 Since pylint 2.7.0, generators are being suggested whenever possible [1]. This commit makes Qiskit Nature comply with that. [1]: https://github.com/PyCQA/pylint/blob/master/ChangeLog#L182-L188 * Add h5py.Group to ignored pylint classes Since pylint 2.7.0 the following errors occur: qiskit_nature/qmolecule.py:203:43: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:207:42: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:211:49: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:213:44: E1101: Instance of 'Group' has no 'tobytes' member (no-member) qiskit_nature/qmolecule.py:217:48: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:219:63: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:223:49: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:225:46: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:227:45: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:236:53: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:238:49: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:240:46: E1101: Instance of 'Group' has no 'dtype' member (no-member) qiskit_nature/qmolecule.py:586:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:589:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:597:51: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:600:56: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:603:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:606:53: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:609:49: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:613:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:616:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:620:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:623:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:626:64: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:630:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:633:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:636:54: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:640:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:643:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:646:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:649:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:652:59: E1101: Instance of 'Group' has no 'shape' member (no-member) qiskit_nature/qmolecule.py:655:59: E1101: Instance of 'Group' has no 'shape' member (no-member) I am unsure what exactly causes these because in all cases, the type should actually be a numpy array or an h5py.Database and not a Group. Thus, I am adding this class to the ignored ones for the time being. * Docs on chemist notation added. * Imports fixed. * MolecularProblem unit test added with a transformer. * Code refactoring. Improved tests. * Code refactoring. * Code refactoring. * Unit tests for integrals calculator extended. * Integrals calculator return type unified. * fermionic_op_builder.py fixed. Type hints added. * angular_momentum_integrals_calculator.py code duplication removed. * Added detailed fermionic_op_builder.py tests. * Improved wording in fermionic_op_builder.py docs. * Deleted a dummy label from fermionic_op_builder.py. * Extracted test_fermionic_op_builder.py expected data to files. * Reintroduced a dummy label in fermionic_op_builder.py to avoid fails (to be addressed later). * Docs extended for order of operators. * Added raw files for test_molecular_problem.py * Subtests introduced. * Tests fixed. * fixes lint * Ddt introduced in unit tests. * Dummy label coeff set to 0. * Comments added. * Spelling fixed. Co-authored-by: Manoel Marques <[email protected]> Co-authored-by: Panagiotis Barkoutsos <[email protected]> Co-authored-by: Alex Pozas-Kerstjens <[email protected]> Co-authored-by: Ikko Hamamura <[email protected]> Co-authored-by: Max Rossmannek <[email protected]> Co-authored-by: 1ucian0 <[email protected]> Co-authored-by: Takashi Imamichi <[email protected]>
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Summary
Tutorials fail randomly due to Jupyter bug: jupyter/jupyter_client#541
This PR disables parallelism on tutorials by setting env: QISKIT_PARALLEL=False
Also, the CI has been streamlined.
Details and comments