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Update main: link to new repo, before 0.3.5 release. (#273)
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* Update develop to catch up with main version 0.3.3 (#249)

* Fix link of fig in qchem & excited states notebook (#250)

* allow single flip index dis for qcc (#247)

* allow single flip index dis for jkmn

* Richardson extrapolation: bug fix + error estimation (#252)

* Bugfix: DMET with QCC (#253)

* iQCC using only Clifford circuits notebook (#254)

* pUCCD ansatz (#251)

* UHF reference (#240)

* uhf implementation with VQESolver functionality
* support for all types of orbital freezing
* add active_spin and uhf attributes to SecondQuantizedDMETFragment
* add spin to adapt_ansatz arguments

* added multi-product, grid_circuits and discrete_clock (#257)

* added multi-product, grid_circuits and discrete_clock

* translation to pennylane (#260)

* tangelo to pennylane format translation

Co-authored-by: Valentin Senicourt <[email protected]>

* bump testing version to 3.8 (#262)

Updating python version to 3.8 in automated tests, as 3.7 is no longer maintained by the Python dev team

* Auto threshold cutoff for small coefficients in LCU (#261)

* check for small value lcu
* changed to keep same vector length but apply no operations

* Openshell DMET (#208)

* Open-shell DMET.
* Fix for get_rdm CCSD.
* Added NAO localization.
* Added LiO2 spin=1 DMET test.
* Added UHF MF for DMET. New get_rdm for VQESolver.

* Save mid-circuit measurement (#256)

* A flag now allows users to save mid-circuit measurements for each shot run.

Co-authored-by: Valentin Senicourt <[email protected]>

* Fix for IBMQConnection (#264)

* Updated copyright year to 2023 (#267)

* added draw method to circuit (#266)

* added draw method to circuit (warning about font comes up in linux env)

* Cirq, qulacs, pennylane and projectq operator translation functions (#268)

* Support to bidirectional translation of operators for cirq, qulacs, PennyLane, projectq.
* Fixed a bug in QulacsSimulator.expectation_value_from_prepared_state.
* Important bug in qiskit -> tangelo op translation fixed

* Fixed identity operator evaluation and extended the accepted input types in compute_rdms (#269)

* Compute RDMs function can now hangle both term formats (string and openfermion tuple).
* Unhashable list for of -> conversion to tuples.
* Handling all the inputs in compute_rdms.

* Temporarily disabling OS-DMET (#271)

* Temporarily disabling for code verification purpose, as the implementation seems to return very odd and incorrect results for simple systems.

* Link to new example repo

* Update README.rst

* Revert changes that broke tests (#275)

* reverted changes that broke tests

---------

Co-authored-by: AlexandreF-1qbit <[email protected]>
Co-authored-by: James Brown <[email protected]>
Co-authored-by: KrzysztofB-1qbit <[email protected]>
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2 changes: 1 addition & 1 deletion LICENSE
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# Copyright 2021 Good Chemistry Company
# Copyright 2023 Good Chemistry Company
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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19 changes: 13 additions & 6 deletions README.rst
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Expand Up @@ -73,6 +73,11 @@ The easiest way to install Tangelo in your local environment. We recommend upgra
python -m pip install -–upgrade pip.
pip install tangelo-gc
If you'd like to install via pip the code in a specific branch of this Github repository (let's say ``develop``)

.. code-block::
pip install git+https://github.com/goodchemistryco/Tangelo.git@develop
From source, using setuptools
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Expand Down Expand Up @@ -147,13 +152,15 @@ the desired values in your environment, you can run this shell script in Linux w
``source env_var.sh`` (you may need to set execution permissions with ``chmod +x set_env_var.sh`` first), or you can set
them in whatever way your OS supports it, or even inside your python script using the ``os`` package.

Tutorials
---------
Tutorials and examples
----------------------

The ``examples`` folder of this repository contains various Jupyter notebook tutorials, and other examples.
We wrote a number of them, but nothing prevents users from contributing more notebook content, to show what they have been doing with Tangelo!
You can visualize notebooks directly on Github, most of them have been pre-run.
We have a `dedicated repository <https://github.com/goodchemistryco/Tangelo-Examples>`_ for examples and tutorials !

We wrote a number of them, and tried to provide material that doesn't just explain how to use the software, but provides insights into the complex topics of chemistry, quantum computing, and digs into the challenges we encountered in our previous hardware experiments.
Nothing prevents users from contributing and showcasing what they have been doing with Tangelo.

You can visualize notebooks directly on Github, most of them have been pre-run.
If you'd like to be able to run them locally, we suggest you use `Jupyter notebooks inside a virtual environment <https://janakiev.com/blog/jupyter-virtual-envs/>`_.

- Install Jupyter and ipykernel in your environment:
Expand Down Expand Up @@ -202,4 +209,4 @@ If you use Tangelo in your research, please cite:

Valentin Senicourt, James Brown, Alexandre Fleury, Ryan Day, Erika Lloyd, Marc P. Coons, Krzysztof Bieniasz, Lee Huntington, Alejandro J. Garza, Shunji Matsuura, Rudi Plesch, Takeshi Yamazaki, and Arman Zaribafiyan Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers 2022 arXiv:2206.12424

© Good Chemistry Company 2022. This software is released under the Apache Software License version 2.0.
© Good Chemistry Company 2023. This software is released under the Apache Software License version 2.0.
2 changes: 1 addition & 1 deletion tangelo/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/_version.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/ccsd_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/fci_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/semi_empirical_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/tests/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/tests/test_ccsd_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/classical/tests/test_fci_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/electronic_structure_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/projective/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/projective/quantum_imaginary_time.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/projective/tests/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/projective/tests/test_qite.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemsitry Company.
# Copyright 2023 Good Chemsitry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/adapt_vqe_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/iqcc_ilc_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/iqcc_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/sa_oo_vqe_solver.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/sa_vqe_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/__init__.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/test_iqcc_solver.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/test_sa_vqe_solver.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/test_vqe_solver.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tetris_adapt_vqe_solver.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/vqe_solver.py
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# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/helpers/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/helpers/math.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/helpers/utils.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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12 changes: 11 additions & 1 deletion tangelo/linq/circuit.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
Expand All @@ -22,6 +22,7 @@
from typing import List

import numpy as np
from cirq.contrib.svg import SVGCircuit

from tangelo.linq import Gate

Expand Down Expand Up @@ -144,6 +145,15 @@ def is_mixed_state(self):
"""
return "MEASURE" in self.counts

def draw(self):
"""Method to output a prettier version of the circuit for use in jupyter notebooks that uses cirq SVGCircuit"""
# circular import
from tangelo.linq.translator.translate_cirq import translate_c_to_cirq
cirq_circ = translate_c_to_cirq(self)
# Remove identity gates that are added in translate_c_to_cirq (to ensure all qubits are initialized) before drawing.
cirq_circ.__delitem__(0)
return SVGCircuit(cirq_circ)

def copy(self):
"""Return a deepcopy of circuit"""
return Circuit(copy.deepcopy(self._gates), n_qubits=self._qubits_simulated, name=self.name)
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2 changes: 1 addition & 1 deletion tangelo/linq/gate.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/circuits/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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4 changes: 2 additions & 2 deletions tangelo/linq/helpers/circuits/measurement_basis.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
Expand Down Expand Up @@ -58,7 +58,7 @@ def pauli_string_to_of(pauli_string):
""" Converts a string of I,X,Y,Z Pauli operators to an Openfermion-style
representation.
"""
return [(i, p) for i, p in enumerate(pauli_string) if p != 'I']
return tuple([(i, p) for i, p in enumerate(pauli_string) if p != 'I'])


def pauli_of_to_string(pauli_op, n_qubits):
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/circuits/statevector.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/circuits/tests/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/circuits/tests/test_statevector.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/operators/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/helpers/operators/operators.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/noisy_simulation/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/noisy_simulation/noise_models.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/qdk_template.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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2 changes: 1 addition & 1 deletion tangelo/linq/qpu_connection/__init__.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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4 changes: 2 additions & 2 deletions tangelo/linq/qpu_connection/ibm_connection.py
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Expand Up @@ -10,8 +10,8 @@

try:
from qiskit.providers.jobstatus import JobStatus
from qiskit_ibm_runtime import QiskitRuntimeService, Sampler, Estimator, Session, Options, \
SamplerResult, EstimatorResult
from qiskit.primitives import SamplerResult, EstimatorResult
from qiskit_ibm_runtime import QiskitRuntimeService, Sampler, Estimator, Session, Options
is_qiskit_installed = True
except ModuleNotFoundError:
is_qiskit_installed = False
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2 changes: 1 addition & 1 deletion tangelo/linq/qpu_connection/qemist_cloud_connection.py
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@@ -1,4 +1,4 @@
# Copyright 2021 Good Chemistry Company.
# Copyright 2023 Good Chemistry Company.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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