Manuel Carrer
Manuel Carrer
Would it be possible to have manual cell delimeters? Something like: ``` ## 1st cell here ## 2nd cell here ## ```
Would it be possible to have a persistent output "window" below the executed cell that doesn't cover the code? Something like in this other [plugin](https://github.com/ahmedkhalf/jupyter-nvim) that reads `.ipynb` files.
Basically get rid networkx and use some sort of itp file. @xinmeng2020 has the tools to set up writing all the info to the input h5 file, but it will...
This PR potentially closes #11. Here's the checklist: - [x] `compute_bond_forces.c` - [ ] `compute_angle_forces.c`, should be straightforward. - [ ] `compute_dihedral_forces.c`, might not be that easy (need to implent...
It makes more sense having these declarations inside `prepare_bonds` than cluttering the main file.
https://github.com/Cascella-Group-UiO/HyMD/blob/d3aff97d1446f47fe61478f763092bac4870ecad/hymd/field.py#L39-L63 Can this snippet above be simplified with the following? Why do we need to copy arrays? ```python for t in range(config.n_types): hamiltonian.v_ext[t](phi).r2c(out=v_ext_fourier[t]) v_ext_fourier[t].apply(hamiltonian.H, out=Ellipsis) for d in range(3): def...
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