replacing the example / recipes with a tutorial page and improvements#148
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andrewtarzia
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andrewtarzia
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Looking very good!
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
Co-authored-by: Andrew Tarzia <andrew.tarzia@gmail.com>
matteobecchi
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matteobecchi
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Very nice! Definitely better organized than before.
| Now the ``trj`` variable contains the trajectory, and using the methods of the | ||
| :class:`.trajectory.Trj` class we can perform all the dynsight analyses on | ||
| this trajectory. For instance, let's say we want to compute the LENS | ||
| descriptor (`published paper <https://doi.org/10.1073/pnas.2300565120>`__). |
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Since in the nex tutorial TimeSOAP is cited as Caruso et al., here it is better to cite lens as "Crippa et al." and not as "published paper"
ChiaraLionello
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ChiaraLionello
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I think now they are very clear and I like how they are organized. Good job!
andrewtarzia
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andrewtarzia
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Looks good! Some comments still to do, and we discussed using doctests in the examples still.
| examples/info_gain/trj_*.npy | ||
| tests/systems/coex/.* | ||
| tests/systems/.* | ||
| .DS_Store |
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just delete these off your computer?
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It's macOS; every mac user will have this annoying and useless DS_Store. I would ignore it.
If it's a problem, i'll remove that line
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seems like things you can just delete, but all good.
4 participants
hi all;
Just revising the example creating step by step tutorial (GROMACS style)
not finish yet but at least you can have a look.
PS -> there is the possbility to find some "flying" files here and there; don't worry i will clean everything.