overly restrictive data file suffix requirements

[bernstei]

Is there a particular reason why load_from_xyz() restricts the file suffix to ".xyz" and passes a format explicitly, rather than just letting ASE do what it can when reading? This breaks files that are named ".extxyz", which ase.io.read() handles without a problem.

[ilyes319]

We definitly should add an assert including other extensions. What other extensions can it support?

[bernstei]

Tens of them, but not all support quantities such as energies/forces/etc. And anyway, why an assert? Why not let it raise an exception if it can't handle it?

[bernstei]

https://wiki.fysik.dtu.dk/ase/ase/io/io.html

[davkovacs]

You are completely right. This should be much better handled.

[ilyes319]

I am fine with removing the asserts. @davkovacs What do you think?

[davkovacs]

I can fix this.

[davkovacs]

d569918

[davkovacs]

I will close this when you say the fix is okay.

[bernstei]

I put in some comments on the commit, but there's no corresponding PR yet.

[davkovacs]

Can I close this issue?

[bernstei]

Fine by me, yes.

[ilyes319]

Closing, looks fine.