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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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bad basis file name in windows #214

Closed kumrud closed 7 years ago

kumrud commented 7 years ago

Basis files 3-21g++g*.nwchem is not windows friendly.

matt-chan commented 7 years ago

What's the problem? Do windows extensions have to be 3 letter?

On Mon, Mar 27, 2017, 12:44 PM kumrud notifications@github.com wrote:

Basis files 3-21g++g*.nwchem is not windows friendly.

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kumrud commented 7 years ago

I think the files with * are forbidden in windows.

PaulWAyers commented 7 years ago

I think that they should be recalled things like 3-21g++g(d).nwchem (d) = 1 star (d,p) = 2 star

The "*" and "*" notation for basis sets is deprecated anyway, because there is no way to write things like 6-6-311++(2df,2pd) with "" unless one wants some sort of strange Morse-code-like notation 6-311++-- which is really not the way to go (not that it hasn't been tried).

sfias commented 7 years ago

yeah, I just installed Horton using bash on ubuntu on windows, and some tests fail because of this. As Kumru mentioned, is forbidden in filenames in Windows, so e.g. "6-31g.nwchem" isn't recognized (and can't even be unzipped)... I think 6-31g(d) and 6-31g(d,p) instead of 6-31g* and 6-31g* should work... I can try and see if it works (of did you look at it, @kumrud ?). It's only for the filenames anyway. Inside the code 6-31g can still be used...

PaulWAyers commented 7 years ago

The * in basis sets is deprecated now anyway. One should use the (d,p) notation.