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cppe: fix build with cmake 4#455096

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samestep:cpp-cmake4
Oct 24, 2025
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cppe: fix build with cmake 4#455096
SuperSandro2000 merged 1 commit intoNixOS:masterfrom
samestep:cpp-cmake4

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@nixpkgs-ci nixpkgs-ci bot added 10.rebuild-linux: 1-10 This PR causes between 1 and 10 packages to rebuild on Linux. 10.rebuild-darwin: 1-10 This PR causes between 1 and 10 packages to rebuild on Darwin. 6.topic: python Python is a high-level, general-purpose programming language. labels Oct 24, 2025
@nix-owners nix-owners bot requested a review from sheepforce October 24, 2025 01:46
@Sigmanificient Sigmanificient mentioned this pull request Oct 24, 2025
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@samestep samestep changed the title cppe: fix build with cmake 4 cppe: 0.3.1 -> 0.3.2: fix build with cmake 4 Oct 24, 2025
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iedame commented Oct 24, 2025

nixpkgs-review result

Generated using nixpkgs-review-gha

Command: nixpkgs-review pr 455096
Commit: b0c666abf5a102d30203683c87e8ebab9ce61c5b (subsequent changes)
Merge: e80f0174ab220ade36dc08a2b9c51a7adc366852

Logs: https://github.com/iedame/nixpkgs-review-gha/actions/runs/18767158617

x86_64-linux

❌ 8 packages failed to build:
  • python312Packages.pyscf
  • python312Packages.pyscf.dist
  • python312Packages.simple-dftd3
  • python312Packages.simple-dftd3.dist
  • python313Packages.pyscf
  • python313Packages.pyscf.dist
  • python313Packages.simple-dftd3
  • python313Packages.simple-dftd3.dist
✅ 5 packages built:
  • cppe
  • python312Packages.cppe
  • python312Packages.cppe.dist
  • python313Packages.cppe
  • python313Packages.cppe.dist
Error logs: `x86_64-linux`
python312Packages.pyscf 
  /build/source/pyscf/solvent/test/test_ddcosmo.py:304: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/build/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f1 = scipy.special.sph_harm(-m, l, theta, varphi)


pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/build/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/build/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x7fff9e0d99d0> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 1 failed, 2654 passed, 49 skipped, 350 deselected, 200563 warnings in 4113.44s (1:08:33) =

python313Packages.pyscf 
  /build/source/pyscf/solvent/test/test_ddcosmo.py:304: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/build/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f1 = scipy.special.sph_harm(-m, l, theta, varphi)


pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/build/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/build/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x7fffc0938190> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 1 failed, 2654 passed, 49 skipped, 350 deselected, 200563 warnings in 4109.14s (1:08:29) =

aarch64-linux

✅ 5 packages built:
  • cppe
  • python312Packages.cppe
  • python312Packages.cppe.dist
  • python313Packages.cppe
  • python313Packages.cppe.dist

x86_64-darwin (sandbox = true)

❌ 4 packages failed to build:
  • python312Packages.pyscf
  • python312Packages.pyscf.dist
  • python313Packages.pyscf
  • python313Packages.pyscf.dist
✅ 5 packages built:
  • cppe
  • python312Packages.cppe
  • python312Packages.cppe.dist
  • python313Packages.cppe
  • python313Packages.cppe.dist
Error logs: `x86_64-darwin`
python312Packages.pyscf 
pyscf/solvent/test/test_ddcosmo.py: 2100 warnings
  /nix/build/nix-10920-1391378648/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    f1 = scipy.special.sph_harm(-m, l, theta, varphi)

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-10920-1391378648/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/nix/build/nix-10920-1391378648/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x15a1ec950> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_uks_hess - AssertionError: np.float64(0.0005703997261376492) != 0 within 4 places (np....

FAILED pyscf/mcscf/test/test_umc1step.py::KnownValues::test_ucasscf - AssertionError: np.float64(-75.73025017306321) != -75.7460662487894 within ...

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 3 failed, 2652 passed, 49 skipped, 350 deselected, 199921 warnings in 5401.46s (1:30:01) =

python313Packages.pyscf 
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-10920-1391378647/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f1 = scipy.special.sph_harm(-m, l, theta, varphi)


pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-10920-1391378647/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/nix/build/nix-10920-1391378647/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x158a802d0> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/mcscf/test/test_umc1step.py::KnownValues::test_ucasscf - AssertionError: np.float64(-75.73025017306321) != -75.7460662487894 within ...

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 2 failed, 2653 passed, 49 skipped, 350 deselected, 199921 warnings in 5411.05s (1:30:11) =

aarch64-darwin (sandbox = true)

❌ 4 packages failed to build:
  • python312Packages.pyscf
  • python312Packages.pyscf.dist
  • python313Packages.pyscf
  • python313Packages.pyscf.dist
✅ 5 packages built:
  • cppe
  • python312Packages.cppe
  • python312Packages.cppe.dist
  • python313Packages.cppe
  • python313Packages.cppe.dist
Error logs: `aarch64-darwin`
python312Packages.pyscf 
  /nix/build/nix-7985-3709674225/source/pyscf/solvent/test/test_ddcosmo.py:304: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-7985-3709674225/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f1 = scipy.special.sph_harm(-m, l, theta, varphi)


pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-7985-3709674225/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/nix/build/nix-7985-3709674225/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x122922c00> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 1 failed, 2654 passed, 49 skipped, 350 deselected, 200613 warnings in 3683.49s (1:01:23) =

python313Packages.pyscf 
  /nix/build/nix-7985-3709674226/source/pyscf/solvent/test/test_ddcosmo.py:304: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-7985-3709674226/source/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f1 = scipy.special.sph_harm(-m, l, theta, varphi)


pyscf/solvent/test/test_ddcosmo.py: 2100 warnings

/nix/build/nix-7985-3709674226/source/pyscf/solvent/test/test_ddcosmo.py:307: DeprecationWarning: scipy.special.sph_harm is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use scipy.special.sph_harm_y instead.

f2 = scipy.special.sph_harm( m, l, theta, varphi)


pyscf/tools/test/test_fcidump.py::KnownValues::test_to_scf_with_symmetry

/nix/build/nix-7985-3709674226/source/pyscf/lib/misc.py:648: UserWarning: method set() only supports keyword arguments.

Arguments <pyscf.gto.mole.Mole object at 0x11636c410> are ignored.

warnings.warn('method set() only supports keyword arguments.\n'


-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html

=========================== short test summary info ============================

FAILED pyscf/solvent/test/test_pol_embed.py::TestPolEmbed::test_pe_scf_ecp - RuntimeError: Failed to converge induced dipole moments.

= 1 failed, 2654 passed, 49 skipped, 350 deselected, 200613 warnings in 3678.92s (1:01:18) =

@samestep samestep marked this pull request as draft October 24, 2025 10:29
@samestep samestep marked this pull request as ready for review October 24, 2025 13:29
@samestep samestep changed the title cppe: 0.3.1 -> 0.3.2: fix build with cmake 4 cppe: fix build with cmake 4 Oct 24, 2025
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samestep commented Oct 24, 2025

@iedame I've pushed a different fix that just patches v0.3.1 instead of changing to v0.3.2; does this fix the build on your end?

@nixpkgs-ci nixpkgs-ci bot added 10.rebuild-darwin: 1 This PR causes 1 package to rebuild on Darwin. 10.rebuild-linux: 1 This PR causes 1 package to rebuild on Linux. and removed 6.topic: python Python is a high-level, general-purpose programming language. labels Oct 24, 2025
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SuperSandroBot commented Oct 24, 2025

nixpkgs-review result

Generated using nixpkgs-review-gha

Command: nixpkgs-review pr 455096
Commit: 1f81501af3a36cf200293cb5e3012b6fbd48f1a0 (subsequent changes)
Merge: d3c5bb5f54dd79b6032ed18a9ab17dca93b1cebd

Logs: https://github.com/SuperSandro2000/nixpkgs-review-gha/actions/runs/18781344181

x86_64-linux

✅ 1 package built:
  • cppe

aarch64-linux

✅ 1 package built:
  • cppe

x86_64-darwin (sandbox = relaxed)

✅ 1 package built:
  • cppe

aarch64-darwin (sandbox = relaxed)

✅ 1 package built:
  • cppe

@SuperSandro2000 SuperSandro2000 added this pull request to the merge queue Oct 24, 2025
Merged via the queue into NixOS:master with commit f7c7e01 Oct 24, 2025
31 of 35 checks passed
@samestep samestep deleted the cpp-cmake4 branch November 30, 2025 15:34
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