cppe

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release v0.3.2

3

I was wondering why v0.3.2 is not on PyPI yet and why it was not tagged as a release?

laraPPr

Skbuild

12

This PR will "hide" CMake usage behind `pip install` thanks to `scikit-build-core`. This means that to work with CPPE from its source, you'll have to run `pip install .`. The...

robertodr

Atomic force

1

Here is a question about the nuclear gradients raised in PySCF https://github.com/pyscf/pyscf/issues/1321

sunqm

As it says in the title... Makes it easier not to forget calling `calculate_static_energies_and_fields`.

maxscheurer

- [ ] tests against downloaded reference data (Dalton?) - [ ] consistency tests (`pyscf`) - [ ] ...

maxscheurer

More options

1

- [x] isotropic polarizabilities (`iso_pol`) - [ ] disable polarization - [ ] disable electrostatics - [x] tests

maxscheurer

v0.3.1 broken by new version of setuptools

1

Version 72 of setuptools [removes](https://github.com/pypa/setuptools/issues/4519) `setuptools.command.test`, which is used in setup.py in v0.3.1. Therefore, users with the newest version of setuptools cannot install cppe from PyPI. See the [pyscf CI...

chillenb

In an environment where `CPPE` is installed, "`pip check`" fails unless `pybind11` is also installed: ``` $ pip check cppe 0.3.1 requires pybind11, which is not installed. $ echo $?...

boegel

Bumps [actions/checkout](https://github.com/actions/checkout) from 4 to 6. Release notes Sourced from actions/checkout's releases. v6.0.0 What's Changed Update README to include Node.js 24 support details and requirements by @​salmanmkc in actions/checkout#2248 Persist...

dependabot[bot]

Bumps [actions/download-artifact](https://github.com/actions/download-artifact) from 4 to 6. Release notes Sourced from actions/download-artifact's releases. v6.0.0 What's Changed BREAKING CHANGE: this update supports Node v24.x. This is not a breaking change per-se but...

dependabot[bot]