diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml index 13148805..2609659e 100644 --- a/.github/workflows/pull_request.yaml +++ b/.github/workflows/pull_request.yaml @@ -37,4 +37,4 @@ jobs: continue-on-error: True - name: Testing run: | - poetry run pytest \ No newline at end of file + poetry run pytest diff --git a/.github/workflows/push_to_master.yaml b/.github/workflows/push_to_master.yaml index fd879354..b5312b4a 100644 --- a/.github/workflows/push_to_master.yaml +++ b/.github/workflows/push_to_master.yaml @@ -1,5 +1,5 @@ name: Push to Master CICD -on: +on: push: branches: - master @@ -34,4 +34,4 @@ jobs: continue-on-error: True - name: Testing run: | - poetry run pytest \ No newline at end of file + poetry run pytest diff --git a/.github/workflows/release.yaml b/.github/workflows/release.yaml index 33adac20..8fadf6bd 100644 --- a/.github/workflows/release.yaml +++ b/.github/workflows/release.yaml @@ -32,7 +32,7 @@ jobs: continue-on-error: True - name: Testing run: | - poetry run pytest + poetry run pytest publish: runs-on: ubuntu-latest needs: build @@ -49,6 +49,6 @@ jobs: poetry config repositories.testpypi https://test.pypi.org/legacy/ poetry build - name: Publish to testpypi - run: poetry publish -r testpypi --skip-existing -u ${{secrets.PYPI_USERNAME}} -p ${{secrets.TESTPYPI_PASSWORD}} + run: poetry publish -r testpypi --skip-existing -u ${{secrets.PYPI_USERNAME}} -p ${{secrets.TESTPYPI_PASSWORD}} - name: Publish to pypi - run: poetry publish -u ${{secrets.PYPI_USERNAME}} -p ${{secrets.PYPI_PASSWORD}} \ No newline at end of file + run: poetry publish -u ${{secrets.PYPI_USERNAME}} -p ${{secrets.PYPI_PASSWORD}} diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..188761cc --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,31 @@ +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v5.0.0 + hooks: + - id: check-yaml + args: ["--unsafe"] + - id: end-of-file-fixer + - id: trailing-whitespace + - repo: https://github.com/asottile/pyupgrade + rev: v3.19.0 + hooks: + - id: pyupgrade + - repo: https://github.com/astral-sh/ruff-pre-commit + # Ruff version. + rev: v0.7.0 + hooks: + # Run the linter. + - id: ruff + types_or: [python, pyi, jupyter] + args: [--fix] + # Run the formatter. + - id: ruff-format + types_or: [python, pyi, jupyter] + - repo: https://github.com/gitleaks/gitleaks + rev: v8.21.1 + hooks: + - id: gitleaks + - repo: https://github.com/python-poetry/poetry + rev: '1.8.5' + hooks: + - id: poetry-check diff --git a/.readthedocs.yaml b/.readthedocs.yaml index bdace97f..e97b31a0 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -31,7 +31,7 @@ build: # # Install dependencies with 'docs' dependency group # # https://python-poetry.org/docs/managing-dependencies/#dependency-groups # - poetry install --with docs - + # Build documentation in the docs/ directory with Sphinx sphinx: @@ -45,4 +45,4 @@ sphinx: # python: # install: # - method: pip -# path: . \ No newline at end of file +# path: . diff --git a/CHANGELOG.md b/CHANGELOG.md index 8cbaef34..a9dc525d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,11 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## [Unreleased] +## Added +- `.pre-commit-config.yaml` added + +## Changed +- python version requirement changed to `>=3.9, <4` ## [0.0.7] ### Changed @@ -28,7 +33,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### Added - `get_hartree_fock_state` function in `HamBuilder` -- `run_qmmm`, `mm_coords`, `mm_charges`, `mm_radii` and `symmetry` attributes for NbedDriver. +- `run_qmmm`, `mm_coords`, `mm_charges`, `mm_radii` and `symmetry` attributes for NbedDriver. ### Deprecated - `HamBuilder.build` has `taper` bool input, but the main way to do this is now the `Symmer.QubitReductionDriver` @@ -49,7 +54,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### Added - `frozen` option for FCI calls CASSCF - `driver.cl_shells` attribute assigned when concentric localization is run -- `SpadeLocalizer.singular_values` and `.shells` properties +- `SpadeLocalizer.singular_values` and `.shells` properties ## [0.0.3] ### Fixed @@ -87,7 +92,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [0.0.1] - 2022-03-07 -### Fixed +### Fixed - `NbedDriver._init_local_rhf` reversion which used the old `local_basis_transform` ### Added - Basic functionality for initial release @@ -96,4 +101,4 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - DOI button from zenodo in readme - DOI added to citation file ### Changed -- LISCENCE.txt changed to LICENSE.md \ No newline at end of file +- LISCENCE.txt changed to LICENSE.md diff --git a/CITATION.cff b/CITATION.cff index c1be9ea7..e7a12c9d 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -10,4 +10,4 @@ authors: title: "Nbed" version: 0.0.7 date-released: 2022-03-07 -doi: 10.5281/zenodo.6323338 \ No newline at end of file +doi: 10.5281/zenodo.6323338 diff --git a/README.md b/README.md index 8b26a573..92933fe2 100644 --- a/README.md +++ b/README.md @@ -37,7 +37,7 @@ This virtual environment subsequently can be activated with: poetry shell ## Use -The package has three main interfaces, each to the same function `embed/nbed`. +The package has three main interfaces, each to the same function `embed/nbed`. ### Importing the package This function is accessable by importing the package into a python file. @@ -155,4 +155,4 @@ Contains all tests of the package. These can be run from the command line using Each time the package is initialised a new log will be started in the top level director at `Nbed/.nbed.log`. ## Development -If you would like to contribute to this code base please first create an issue and a fork of the repo from which to make your pull request. \ No newline at end of file +If you would like to contribute to this code base please first create an issue and a fork of the repo from which to make your pull request. diff --git a/docs/source/index.rst b/docs/source/index.rst index ab0570db..ca4339ce 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -4,7 +4,7 @@ contain the root `toctree` directive. .. uncomment and add to toctree when ready -.. notebooks/A Scalable Approach to Quantum Simulation via Projection-based Embedding +.. notebooks/A Scalable Approach to Quantum Simulation via Projection-based Embedding Welcome to Nbed's documentation! ================================ diff --git a/nbed/ham_builder.py b/nbed/ham_builder.py index 7df0d03f..79ef2226 100644 --- a/nbed/ham_builder.py +++ b/nbed/ham_builder.py @@ -264,7 +264,6 @@ def _spinorb_from_spatial( # Loop through integrals. for p in range(n_qubits // 2): for q in range(n_qubits // 2): - # Populate 1-body coefficients. Require p and q have same spin. one_body_coefficients[2 * p, 2 * q] = one_body_integrals[0, p, q] one_body_coefficients[2 * p + 1, 2 * q + 1] = one_body_integrals[ @@ -275,7 +274,6 @@ def _spinorb_from_spatial( # Assumes 2e ints are ordered as aaaa,bbbb,aabb,bbaa. for r in range(n_qubits // 2): for s in range(n_qubits // 2): - # Same spin two_body_coefficients[2 * p, 2 * q, 2 * r, 2 * s] = ( two_body_integrals[0, p, q, r, s] @@ -481,7 +479,7 @@ def fermion_to_qubit_operator( Note: see `openfermion.transforms` for different fermion to qubit mappings Args: - Fermionic_operator(FermionOperator): any fermionic operator (openfermion) + fermionic_operator (FermionOperator): any fermionic operator (openfermion) n_qubits (int): number of qubits (or spin orbitals) Returns: @@ -495,6 +493,9 @@ def fermion_to_qubit_operator( def to_openfermion(pwop: PauliwordOp) -> QubitOperator: """Convert to OpenFermion Pauli operator representation. + Args: + pwop (PauliwordOp): The PauliwordOp to convert. + Returns: open_f (QubitOperator): The QubitOperator representation of the PauliwordOp. """ @@ -504,6 +505,7 @@ def symplectic_to_of(symp_vec, coeff) -> str: Args: symp_vec (array): symplectic Pauliword array + coeff (float): coefficient of the Pauliword Returns: Pword_string (str): String version of symplectic array diff --git a/nbed/ham_converter.py b/nbed/ham_converter.py index db1e6e5c..6fb0e517 100644 --- a/nbed/ham_converter.py +++ b/nbed/ham_converter.py @@ -97,7 +97,7 @@ def _read_file(self, filepath) -> Dict[str, float]: filepath (Path): Path to a .json file containing the IR. """ logger.debug("Reading IR from file.") - with open(filepath, "r") as file: + with open(filepath) as file: file_data = json.load(file) self.n_qubits = file_data["qubits"] diff --git a/nbed/localizers/base.py b/nbed/localizers/base.py index 75afa7b4..431e8cdd 100644 --- a/nbed/localizers/base.py +++ b/nbed/localizers/base.py @@ -111,6 +111,7 @@ def localize_virtual( Args: local_scf (StreamObject): SCF object with occupied orbitals localized. + cutoff (float | int): Cutoff for localizing virtual orbitals. Returns: StreamObject: Fully Localized SCF object. @@ -194,7 +195,7 @@ def _check_values(self) -> None: # Needs clarification if warn_flag: logger.error("Localizer sense check failed.") - raise NbedLocalizerError(f"Localizer sense check failed.\n") + raise NbedLocalizerError("Localizer sense check failed.\n") else: logger.debug("Localizer sense check passed.") diff --git a/nbed/mol_plot.py b/nbed/mol_plot.py index 4a5b9574..b3365f36 100644 --- a/nbed/mol_plot.py +++ b/nbed/mol_plot.py @@ -97,11 +97,11 @@ def draw_cube_orbital( else: raise ValueError(f"unknown py3dmol style: {style}") - with open(File_name, "r") as f: + with open(File_name) as f: view.addVolumetricData( f.read(), "cube", {"isoval": -0.02, "color": "red", "opacity": 0.75} ) - with open(File_name, "r") as f2: + with open(File_name) as f2: view.addVolumetricData( f2.read(), "cube", {"isoval": 0.02, "color": "blue", "opacity": 0.75} ) diff --git a/nbed/utils.py b/nbed/utils.py index 71bcfb37..070e1adb 100644 --- a/nbed/utils.py +++ b/nbed/utils.py @@ -63,10 +63,10 @@ def restricted_float_percentage(x: float) -> float: try: x = float(x) except ValueError: - raise argparse.ArgumentTypeError("%r not a floating-point literal" % (x,)) + raise argparse.ArgumentTypeError("{!r} not a floating-point literal".format(x)) if x < 0.0 or x > 1.0: - raise argparse.ArgumentTypeError("%r not in range [0.0, 1.0]" % (x,)) + raise argparse.ArgumentTypeError("{!r} not in range [0.0, 1.0]".format(x)) return x @@ -212,7 +212,7 @@ def parse(): if args.config: logger.debug("Reading config file.") filepath = Path(args.config).absolute() - stream = open(filepath, "r") + stream = open(filepath) args = yaml.safe_load(stream)["nbed"] # Optional argument defaults @@ -432,8 +432,7 @@ def build_ordered_xyz_string(struct_dict: dict, active_atom_inds: list) -> str: Returns: xyz_string (str): raw xyz string of molecular geometry (atoms ordered by atom_ordering_by_inds list) - Example - + Example: input_struct_dict = { 0: ('O', (0, 0, 0)), 1: ('H', (0.2774, 0.8929, 0.2544)), 2: ('H', (0.6068, -0.2383, -0.7169)) diff --git a/poetry.lock b/poetry.lock index 966a3657..53347032 100644 --- a/poetry.lock +++ b/poetry.lock @@ -2,13 +2,13 @@ [[package]] name = "aiosignal" -version = "1.3.1" +version = "1.3.2" description = "aiosignal: a list of registered asynchronous callbacks" optional = false -python-versions = ">=3.7" +python-versions = ">=3.9" files = [ - 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-[package.extras] -docs = ["furo", "sphinx", "sphinx-copybutton", "sphinx-inline-tabs", "sphinx-notfound-page", "sphinxext-opengraph"] -tests = ["coverage[toml]"] - [[package]] name = "webencodings" version = "0.5.1" @@ -5984,13 +6097,13 @@ test = ["pytest"] [[package]] name = "zipp" -version = "3.20.2" +version = "3.21.0" description = "Backport of pathlib-compatible object wrapper for zip files" optional = false -python-versions = ">=3.8" +python-versions = ">=3.9" files = [ - {file = "zipp-3.20.2-py3-none-any.whl", hash = "sha256:a817ac80d6cf4b23bf7f2828b7cabf326f15a001bea8b1f9b49631780ba28350"}, - {file = "zipp-3.20.2.tar.gz", hash = "sha256:bc9eb26f4506fda01b81bcde0ca78103b6e62f991b381fec825435c836edbc29"}, + {file = "zipp-3.21.0-py3-none-any.whl", hash = "sha256:ac1bbe05fd2991f160ebce24ffbac5f6d11d83dc90891255885223d42b3cd931"}, + {file = "zipp-3.21.0.tar.gz", hash = "sha256:2c9958f6430a2040341a52eb608ed6dd93ef4392e02ffe219417c1b28b5dd1f4"}, ] [package.extras] @@ -6003,5 +6116,5 @@ type = ["pytest-mypy"] [metadata] lock-version = "2.0" -python-versions = ">=3.8, <3.11" -content-hash = "6e0230f29d0d15c8eb38e1b8e254a1249f149a7417a918f1cd02f91153d99a18" +python-versions = ">=3.9, <4.0" +content-hash = "2832c0843dafcdd5ca8af839246a7aa0214e911b6cb573b48a01f25fcd9b5fad" diff --git a/pyproject.toml b/pyproject.toml index a3fe4c4b..7dd13679 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,16 +3,12 @@ name = "nbed" version = "0.0.7" description = "" authors = [ - "Michael Williams de la Bastida ", + "Michael Williams de la Bastida ", "Alexis Ralli " ] -[tool.black] -line-length = 88 -target-version = ["py38", "py39", "py310", "py311"] - [tool.poetry.dependencies] -python = ">=3.8, <3.11" +python = ">=3.9, <4.0" openfermion = "^1.1.0" PennyLane = "^0.33.0" PyYAML = "^6.0.0" @@ -25,6 +21,8 @@ h5py = "^3.7" symmer = "~0.0.7" pyscf = "^2.3.0" grpcio = "^1.59.0" +pre-commit = "^4.0.1" +pytest-cov = "^6.0.0" [tool.poetry.group.dev.dependencies] black = "^24.0.0" @@ -34,7 +32,6 @@ pytest = "^7.2.2" mypy = "^0.902" bpython = "^0.21" isort = "^5.9.3" -coverage = "^6.3.1" pandoc = "^2.3" poetry = "^1.7.0" @@ -53,10 +50,6 @@ build-backend = "poetry.core.masonry.api" [tool.poetry.scripts] nbed = "nbed.embed:cli" -[tool.isort] -profile = "black" -multi_line_output = 3 - # Ignore pytest warnings here [tool.pytest.ini_options] filterwarnings = [ @@ -66,5 +59,18 @@ filterwarnings = [ 'ignore::DeprecationWarning' ] -[tool.pydocstyle] -convention = "google" \ No newline at end of file +[tool.ruff] +exclude = ["notebooks/", "docs/", "tests/"] +line-length = 88 +indent-width = 4 + +[tool.ruff.lint.pydocstyle] +convention = "google" + +[tool.ruff.lint] +select = [ + "E4", "E7", "E9", + "F", + "D", #pydocstyle (lets add this when we actually write docstrings) + "I", #isort +] diff --git a/tests/molecules/acetonitrile.xyz b/tests/molecules/acetonitrile.xyz index da02efc1..a7c24b39 100644 --- a/tests/molecules/acetonitrile.xyz +++ b/tests/molecules/acetonitrile.xyz @@ -5,4 +5,4 @@ C 0.0000000 0.0000000 0.2914180 N 0.0000000 0.0000000 1.4456670 H 0.0000000 1.0230490 -1.5662460 H 0.8859860 -0.5115240 -1.5662460 -H -0.8859860 -0.5115240 -1.5662460 \ No newline at end of file +H -0.8859860 -0.5115240 -1.5662460 diff --git a/tests/molecules/formamide.xyz b/tests/molecules/formamide.xyz index cceb5a66..badacc08 100644 --- a/tests/molecules/formamide.xyz +++ b/tests/molecules/formamide.xyz @@ -5,4 +5,4 @@ O 1.1942 0.2217 0.0000 N -0.9373 -0.5551 0.0000 H -0.4299 -1.4182 0.0000 H -0.6608 -1.5171 0.0000 -H -1.9020 -0.2881 0.0000 \ No newline at end of file +H -1.9020 -0.2881 0.0000 diff --git a/tests/molecules/h2.xyz b/tests/molecules/h2.xyz index 32fec46d..7c0fb7c6 100644 --- a/tests/molecules/h2.xyz +++ b/tests/molecules/h2.xyz @@ -1,4 +1,4 @@ 2 H 0.0000 0.0000 0.0000 -H 0.6160 0.0000 0.0000 \ No newline at end of file +H 0.6160 0.0000 0.0000 diff --git a/tests/molecules/h_peroxide.xyz b/tests/molecules/h_peroxide.xyz index f9031b47..ff10fc3b 100644 --- a/tests/molecules/h_peroxide.xyz +++ b/tests/molecules/h_peroxide.xyz @@ -3,4 +3,4 @@ O 0.00000 0.00000 0.00000 O 1.00000 0.00000 0.00000 H 0.00000 0.50000 0.00000 -H 1.00000 -0.50000 0.00000 \ No newline at end of file +H 1.00000 -0.50000 0.00000 diff --git a/tests/molecules/methyl_radical.xyz b/tests/molecules/methyl_radical.xyz index a8d94e29..3742a1fe 100644 --- a/tests/molecules/methyl_radical.xyz +++ b/tests/molecules/methyl_radical.xyz @@ -3,4 +3,4 @@ c 2.5369 0.1550 0.0000 H 3.0739 0.4650 0.0000 H 2.0000 0.4650 0.0000 -H 2.5369 -0.4650 0.0000 \ No newline at end of file +H 2.5369 -0.4650 0.0000 diff --git a/tests/molecules/o2.xyz b/tests/molecules/o2.xyz index 9b30efba..613afe73 100644 --- a/tests/molecules/o2.xyz +++ b/tests/molecules/o2.xyz @@ -1,4 +1,4 @@ 2 O 0.6160 0.0000 0.0000 -O -0.6160 0.0000 0.0000 \ No newline at end of file +O -0.6160 0.0000 0.0000 diff --git a/tests/molecules/water.xyz b/tests/molecules/water.xyz index 473e1306..294472aa 100644 --- a/tests/molecules/water.xyz +++ b/tests/molecules/water.xyz @@ -3,5 +3,3 @@ O 0.0000 0.000 0.115 H 0.0000 0.754 -0.459 H 0.0000 -0.754 -0.459 - - diff --git a/tests/test.qham b/tests/test.qham index f22670bc..8a490933 100644 --- a/tests/test.qham +++ b/tests/test.qham @@ -1 +1 @@ -{"qubits": 4, "hamiltonian": {"IIII": 0.5, "IIXI": 0.25, "IIIY": 0.2}} \ No newline at end of file +{"qubits": 4, "hamiltonian": {"IIII": 0.5, "IIXI": 0.25, "IIIY": 0.2}} diff --git a/tests/test_builder.py b/tests/test_builder.py index 95f848d5..a5c54f17 100644 --- a/tests/test_builder.py +++ b/tests/test_builder.py @@ -1,9 +1,6 @@ -""" -Tests for the HamiltonianBuilder class. -""" +"""Tests for the HamiltonianBuilder class.""" from logging import getLogger -from pathlib import Path import numpy as np import pytest @@ -54,10 +51,7 @@ def ubuilder(unrestricted_scf): def test_restricted(restricted_scf, rbuilder) -> None: - """ - Use the full system to check that output hamiltonian diagonalises to fci value for a restricted calculation. - """ - + """Use the full system to check that output hamiltonian diagonalises to fci value for a restricted calculation.""" e_fci = FCI(restricted_scf).kernel()[0] - restricted_scf.energy_nuc() logger.info(f"FCI energy of unrestricted driver test: {e_fci}") @@ -74,10 +68,7 @@ def test_restricted(restricted_scf, rbuilder) -> None: def test_qubit_number_match(rbuilder, ubuilder) -> None: - """ - Check that the qubit hamiltonian is working as expected. - """ - + """Check that the qubit hamiltonian is working as expected.""" # We're still constructing qubit hamiltonians that double the size for restricted systems! rham = rbuilder.build(taper=False) @@ -87,7 +78,6 @@ def test_qubit_number_match(rbuilder, ubuilder) -> None: def test_taper(rbuilder, ubuilder) -> None: - rham = rbuilder.build(taper=True) assert count_qubits(rham) == 10 uham = ubuilder.build(taper=True) @@ -113,9 +103,7 @@ def charged_scf(charged_mol): def test_unrestricted(charged_scf) -> None: - """ - Check the output hamiltonian diagonalises to fci value for an unrestricted calculation with spin and charge. - """ + """Check the output hamiltonian diagonalises to fci value for an unrestricted calculation with spin and charge.""" e_fci = FCI(charged_scf).kernel()[0] - charged_scf.energy_nuc() logger.info(f"FCI energy of unrestricted driver test: {e_fci}") diff --git a/tests/test_driver.py b/tests/test_driver.py index 8863c388..df6a7cc3 100644 --- a/tests/test_driver.py +++ b/tests/test_driver.py @@ -1,9 +1,6 @@ -""" -File to contain tests of the driver.py script. -""" +"""File to contain tests of the driver.py script.""" import logging -from pathlib import Path import numpy as np import pytest @@ -17,8 +14,7 @@ def test_incorrect_geometry_path() -> None: - """test to make sure that FileNotFoundError is thrown if invalid path to xyz geometry file is given""" - + """Test to make sure that FileNotFoundError is thrown if invalid path to xyz geometry file is given""" molecule = "THIS/IS/NOT/AN/XYZ/FILE" args = { @@ -39,8 +35,7 @@ def test_incorrect_geometry_path() -> None: def test_driver_standard_xyz_file_input(water_filepath) -> None: - """test to check driver works... path to xyz file given""" - + """Test to check driver works... path to xyz file given""" args = { "geometry": str(water_filepath), "n_active_atoms": 1, @@ -59,7 +54,7 @@ def test_driver_standard_xyz_file_input(water_filepath) -> None: def test_driver_standard_xyz_string_input() -> None: - """test to check driver works... raw xyz string given""" + """Test to check driver works... raw xyz string given""" water_xyz_raw = ( "3\n \nH\t0.2774\t0.8929\t0.2544\nO\t0\t0\t0\nH\t0.6068\t-0.2383\t-0.7169" ) @@ -144,8 +139,7 @@ def test_driver_standard_xyz_string_input() -> None: def test_n_active_atoms_validation(water_filepath) -> None: - """test to check driver works... path to xyz file given""" - + """Test to check driver works... path to xyz file given""" args = { "geometry": str(water_filepath), "basis": "STO-3G", diff --git a/tests/test_embed.py b/tests/test_embed.py index 2ba2e701..2f224082 100644 --- a/tests/test_embed.py +++ b/tests/test_embed.py @@ -1,8 +1,4 @@ -""" -File to contain tests of the embed.py script. -""" - -from pathlib import Path +"""File to contain tests of the embed.py script.""" import pytest from openfermion import QubitOperator @@ -30,8 +26,7 @@ def args(water_filepath) -> dict: def test_nbed_openfermion(args) -> None: - """test nbed""" - + """Test nbed""" assert isinstance(nbed(**args), QubitOperator) diff --git a/tests/test_ham_converter.py b/tests/test_ham_converter.py index e2bcdf88..41e8b035 100644 --- a/tests/test_ham_converter.py +++ b/tests/test_ham_converter.py @@ -1,7 +1,5 @@ """Tests for the hamiltonian converter.""" -from pathlib import Path - import numpy as np import pennylane as qml import pytest diff --git a/tests/test_localizers.py b/tests/test_localizers.py index 99bbd00e..9fb36907 100644 --- a/tests/test_localizers.py +++ b/tests/test_localizers.py @@ -1,7 +1,5 @@ """Tests for localization functions.""" -from pathlib import Path - import numpy as np import pytest from pyscf import gto, scf @@ -72,7 +70,6 @@ def test_SPADE_check_values(global_rks, global_uks) -> None: def test_PMLocalizer_local_basis_transform(global_rks) -> None: """Check change of basis operator (from canonical to localized) is correct""" - # run Localizer loc_system = PMLocalizer( global_rks, @@ -116,7 +113,6 @@ def test_spade_spins_match(global_rks, global_uks) -> None: def test_cl_shell_numbers(global_rks, global_uks) -> None: - restricted = SPADELocalizer( global_rks, n_active_atoms=n_active_atoms,