Marvin Friede

Fix Ac parameters

1

Tests without updated EEQ parameters. Requires new release of multicharge.

Inlined transformation matrix uses wrong orbital ordering

1

If one uses the [transformation matrix](https://github.com/tblite/tblite/blob/b3dcf324366eb053d41bd15af15b4a2d26487a4a/src/tblite/integral/trafo.f90#L33) for the transformation from cartesian to spherical basis functions, many tests throw an error. To be precise, using `sphr = matmul(dtrafo, matmul(cart, transpose(dtrafo)))` does...

### Required prerequisites - [X] I have searched the [Issue Tracker](https://github.com/metaopt/torchopt/issues) and [Discussions](https://github.com/metaopt/torchopt/discussions) that this hasn't already been reported. (+1 or comment there if it has.) - [X] Consider asking...

### Required prerequisites - [X] I have read the documentation . - [X] I have searched the [Issue Tracker](https://github.com/metaopt/torchopt/issues) and [Discussions](https://github.com/metaopt/torchopt/discussions) that this hasn't already been reported. (+1 or comment...

Add tad-libcint package

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Checklist - [x] Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml". - [x] License file is packaged (see [here](https://github.com/conda-forge/staged-recipes/blob/5eddbd7fc9d1502169089da06c3688d9759be978/recipes/example/meta.yaml#L64-L73) for an example). - [x] Source is...

Remove integrals from final build

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I am using libcint in a semiempirical Python code that only requires 1-electron integrals. Is there a way to remove the more complicated integrals, or is this just not possible...

**Describe the bug** The `--nfinal 0` flag is ignored when `--fast` is specified afterward. **To Reproduce** - `xtb dock mol.xyz mol.xyz --nfinal 0 --fast` starts a GFN2 optimization. - `xtb...

The optimization after the genetic algorithm ignores constraints when using GFNFF. The constraints work with docking + GFN2 and with GFNFF without docking. ## Example: linear water ```sh 3 O...