From b2c3e7e1eacb37d9acca1d3e63a642a130ef527e Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 14:29:55 -0400 Subject: [PATCH 01/16] Update CI.yaml --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index f23699b5..2f7f62f9 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -12,7 +12,7 @@ jobs: strategy: fail-fast: true matrix: - python-version: ["3.7", "3.9", "3.11"] + python-version: ["3.7", "3.9", "3.11", "3.12"] pydantic-version: ["1", "2"] steps: From 9d3f2ba6f202eda14228279ca2497dc4b485ba0f Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 14:33:57 -0400 Subject: [PATCH 02/16] Update changelog.rst --- docs/changelog.rst | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/docs/changelog.rst b/docs/changelog.rst index d2d8bf8a..a39833d7 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -24,12 +24,19 @@ Breaking Changes New Features ++++++++++++ +- (:pr:`326`, :pr:`327`) New protocol option ``occupations_and_eigenvalues`` added to + ``WavefunctionProperties`` to store lightweight fields. Enhancements ++++++++++++ +- (:pr:`322`) Allow ``util.which`` to raise a clearer error when handling pyenv shims. Improve docs. +- (:pr:`320`) Reset ``black`` formatting to 2022. Bug Fixes +++++++++ +- (:pr:`325`, :issue:`324`) Ensure ``util.measure_coordinates`` isn't returning NaN angles just + because floating-point errors are outside arccos's ``[-1, 1]`` bounds. +- (:pr:`315`) Stop resetting numpy print formatting. 0.26.0 / 2023-07-31 From 641dda6a6e695e1b375c02508cdc2ac4a6b21a71 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 14:37:35 -0400 Subject: [PATCH 03/16] Update results.py --- qcelemental/models/results.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/qcelemental/models/results.py b/qcelemental/models/results.py index 922197ab..301e1734 100644 --- a/qcelemental/models/results.py +++ b/qcelemental/models/results.py @@ -507,7 +507,7 @@ class WavefunctionProtocolEnum(str, Enum): all = "all" orbitals_and_eigenvalues = "orbitals_and_eigenvalues" - eigenvalues_and_occupations = "eigenvalues_and_occupations" + occupations_and_eigenvalues = "occupations_and_eigenvalues" return_results = "return_results" none = "none" @@ -703,8 +703,8 @@ def _wavefunction_protocol(cls, value, values): ] elif wfnp == "orbitals_and_eigenvalues": return_keep = ["orbitals_a", "orbitals_b", "eigenvalues_a", "eigenvalues_b"] - elif wfnp == "eigenvalues_and_occupations": - return_keep = ["eigenvalues_a", "eigenvalues_b", "occupations_a", "occupations_b"] + elif wfnp == "occupations_and_eigenvalues": + return_keep = ["occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"] else: raise ValueError(f"Protocol `wavefunction:{wfnp}` is not understood.") From 590158f6a62409d20d8d0b1b2bb67604762caab9 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 14:39:19 -0400 Subject: [PATCH 04/16] Update test_model_results.py --- qcelemental/tests/test_model_results.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/qcelemental/tests/test_model_results.py b/qcelemental/tests/test_model_results.py index c0670662..7ce94efe 100644 --- a/qcelemental/tests/test_model_results.py +++ b/qcelemental/tests/test_model_results.py @@ -308,13 +308,13 @@ def test_wavefunction_return_result_pointer(wavefunction_data_fixture): ), ("return_results", True, ["orbitals_a", "fock_a", "fock_b"], ["orbitals_a", "fock_a"]), ( - "eigenvalues_and_occupations", + "occupations_and_eigenvalues", True, ["orbitals_a", "orbitals_b", "occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"], ["occupations_a", "eigenvalues_a"], ), ( - "eigenvalues_and_occupations", + "occupations_and_eigenvalues", False, ["orbitals_a", "orbitals_b", "occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"], ["occupations_a", "occupations_b", "eigenvalues_a", "eigenvalues_b"], From 2fa2eeba7d8e02462cda20555d9c3854a2ac8705 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 15:48:34 -0400 Subject: [PATCH 05/16] Update CI.yaml --- .github/workflows/CI.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 2f7f62f9..67baa138 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -35,7 +35,9 @@ jobs: if: matrix.pydantic-version == '1' - name: Install repo with poetry (full deps) if: matrix.python-version != '3.9' - run: poetry install --no-interaction --no-ansi --all-extras + run: | + poetry config installer.max-workers 1 + poetry install --no-interaction --no-ansi --all-extras - name: Install repo with poetry (min deps) if: matrix.python-version == '3.9' run: poetry install --no-interaction --no-ansi --extras test From 5eca5361ae6375466eaeb99f3bb521035343cff3 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:07:07 -0400 Subject: [PATCH 06/16] Update pyproject.toml --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 4d509840..89593241 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,6 +22,7 @@ classifiers = [ "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", + "Programming Language :: Python :: 3.12", ] [tool.poetry.dependencies] From d531034d26778a569b46248280304b1d9e0438f0 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:08:45 -0400 Subject: [PATCH 07/16] Update CI.yaml --- .github/workflows/CI.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 67baa138..eda05926 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -10,7 +10,7 @@ jobs: test: runs-on: ubuntu-latest strategy: - fail-fast: true + fail-fast: false matrix: python-version: ["3.7", "3.9", "3.11", "3.12"] pydantic-version: ["1", "2"] @@ -23,7 +23,7 @@ jobs: - name: Checkout Code uses: actions/checkout@v3 - name: Install poetry - run: pip install poetry + run: pip install poetry<1.4 # Force pydantic 1.0 by modifying poetry dep "pydantic" string with in-place sed # -i is zero-length extension which does effectively in-place sub. # Can't do -i '' because Ubuntu sed is -i{suffix} whereas OSX sed is -i {suffix}... ugh From 0155fe187b8c2766339529d1254d374719e6a29b Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:10:24 -0400 Subject: [PATCH 08/16] Update CI.yaml --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index eda05926..7f5cf4cc 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -23,7 +23,7 @@ jobs: - name: Checkout Code uses: actions/checkout@v3 - name: Install poetry - run: pip install poetry<1.4 + run: pip install "poetry<1.4" # Force pydantic 1.0 by modifying poetry dep "pydantic" string with in-place sed # -i is zero-length extension which does effectively in-place sub. # Can't do -i '' because Ubuntu sed is -i{suffix} whereas OSX sed is -i {suffix}... ugh From 03b57547f0cb6468c867def52f2fc9494a025d30 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:24:14 -0400 Subject: [PATCH 09/16] Update pyproject.toml --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 89593241..5afa2b61 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,8 @@ classifiers = [ [tool.poetry.dependencies] numpy = [ { version = ">=1.12.0", python = "3.8" }, - { version = ">=1.24.1", python = ">=3.9" }, + { version = ">=1.24.1", python = ">=3.9,<3.12" }, + { version = ">=1.26.0", python = ">=3.12" }, ] python = "^3.7" pint = ">=0.10.0" From 4a128a3a94ba5b23f801a8be146489025103b6ae Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:31:16 -0400 Subject: [PATCH 10/16] Update pyproject.toml --- pyproject.toml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 5afa2b61..3707cc78 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,8 +28,7 @@ classifiers = [ [tool.poetry.dependencies] numpy = [ { version = ">=1.12.0", python = "3.8" }, - { version = ">=1.24.1", python = ">=3.9,<3.12" }, - { version = ">=1.26.0", python = ">=3.12" }, + { version = ">=1.26.1", python = ">=3.9 }, ] python = "^3.7" pint = ">=0.10.0" From 1b1083815a45d0ab4aa90f1144a85d38ff255938 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:36:35 -0400 Subject: [PATCH 11/16] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 3707cc78..230d7248 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ classifiers = [ [tool.poetry.dependencies] numpy = [ { version = ">=1.12.0", python = "3.8" }, - { version = ">=1.26.1", python = ">=3.9 }, + { version = ">=1.26.1", python = ">=3.9" }, ] python = "^3.7" pint = ">=0.10.0" From 522e0f75662fb86f13ad28866849de009868b6dd Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:38:52 -0400 Subject: [PATCH 12/16] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 230d7248..99c31dd3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ classifiers = [ [tool.poetry.dependencies] numpy = [ { version = ">=1.12.0", python = "3.8" }, - { version = ">=1.26.1", python = ">=3.9" }, + { version = ">=1.26.1", python = ">=3.9,<3.13" }, ] python = "^3.7" pint = ">=0.10.0" From 44e2940cd38917492bfbc391507e384ada0bfe12 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:40:54 -0400 Subject: [PATCH 13/16] Update CI.yaml --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 7f5cf4cc..471d5cfa 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -23,7 +23,7 @@ jobs: - name: Checkout Code uses: actions/checkout@v3 - name: Install poetry - run: pip install "poetry<1.4" + run: pip install poetry # Force pydantic 1.0 by modifying poetry dep "pydantic" string with in-place sed # -i is zero-length extension which does effectively in-place sub. # Can't do -i '' because Ubuntu sed is -i{suffix} whereas OSX sed is -i {suffix}... ugh From 2ced6c41d4cbb4f0a0b1ee375c8e859ca9c66e36 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:41:39 -0400 Subject: [PATCH 14/16] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 99c31dd3..60cf57b9 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -39,7 +39,7 @@ importlib-metadata = { version = ">=4.8", python = "<3.8" } networkx = { version = "<3.0", optional = true } scipy = [ { version = ">=1.6.0", python = "<3.9", optional = true }, - { version = ">=1.9.0", python = ">=3.9", optional = true }, + { version = ">=1.9.0", python = ">=3.9,<3.13", optional = true }, ] pytest = { version = "^7.2.2", optional = true } From 8101b057c35772c7fcf53a35dbbab88553299d51 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:46:03 -0400 Subject: [PATCH 15/16] Update CI.yaml --- .github/workflows/CI.yaml | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 471d5cfa..2aaf0082 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -35,9 +35,7 @@ jobs: if: matrix.pydantic-version == '1' - name: Install repo with poetry (full deps) if: matrix.python-version != '3.9' - run: | - poetry config installer.max-workers 1 - poetry install --no-interaction --no-ansi --all-extras + run: poetry install --no-interaction --no-ansi --all-extras - name: Install repo with poetry (min deps) if: matrix.python-version == '3.9' run: poetry install --no-interaction --no-ansi --extras test From d5a3830679399a90e7ef77befaf9408c98334087 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Fri, 20 Oct 2023 16:53:38 -0400 Subject: [PATCH 16/16] Update changelog.rst --- docs/changelog.rst | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/docs/changelog.rst b/docs/changelog.rst index a39833d7..789bb35b 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -15,6 +15,10 @@ Changelog .. .. Bug Fixes .. +++++++++ +.. +.. Misc. +.. +++++ + Unreleased ------------------- @@ -30,7 +34,6 @@ New Features Enhancements ++++++++++++ - (:pr:`322`) Allow ``util.which`` to raise a clearer error when handling pyenv shims. Improve docs. -- (:pr:`320`) Reset ``black`` formatting to 2022. Bug Fixes +++++++++ @@ -38,6 +41,11 @@ Bug Fixes because floating-point errors are outside arccos's ``[-1, 1]`` bounds. - (:pr:`315`) Stop resetting numpy print formatting. +Misc. ++++++ +- (:pr:`320`) Reset ``black`` formatting to 2022. +- (:pr:`327`) Enable Python v3.12 in poetry. + 0.26.0 / 2023-07-31 -------------------