Maximilian Scheurer

Refactor `PseudospectralInts` using Libint2

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## Description This PR refactors the existing `PseudospectralInts` (untested, unused, but maybe needed at some point, see #2414) with some refactoring: The "old" `PseudospectralInts` did compute `` *or* `` with...

Reading a multi-frame PDB file created by VMD

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### Expected behaviour Reading a multi-frame PDB file created by VMD into mda.Universe ### Actual behaviour Crash on PBD.py ``` python _read_frame ``` because the VMD multi-frame PDB files do...

Problems with `Operator::erf_nuclear`/`Operator::erfc_nuclear`

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While adding `Operator::erf_nuclear`/`Operator::erfc_nuclear` integrals to Psi4 (https://github.com/psi4/psi4/pull/2473), I noticed that the results from `libint2` don't agree with what WolframAlpha (don't have a Mathematica license, sorry 😄) gives me. Here's a...

Editing residue list

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~~Currently, we are reading atom types/names from a CHARMM parameter file, probably we can make a default list in the GUI and let the user add or change new atom...

- [ ] check "around" stuff again (I (Max) will fix this) - [ ] user parameters: point number, sphere style radio buttons

When frame stride > 1 and start frame > 1, errors occur in drawing. Cf. [this line](https://github.com/maxscheurer/pycontact/edit/develop/PyContact/gui/Canvas.py#L182). I couldn't figure it out in 10 minutes now...

For our paper, GPU capabilities would be nice!

- [x] removed VMD control panel (not tested and not working anymore) - [x] removed SASA widget (not tested and difficult to use) - [x] remove C/Cython code - [x]...