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mcocdawc / chemcoord

A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
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read() method from Tutorial.pynb not present #6

Closed sgill2 closed 7 years ago

sgill2 commented 7 years ago

In your Tutorial.ipynb you use the following code to read in an xyz file:

import chemcoord as cc
cc.read('some.xyz')

However this method doesn't seem to exist when I try to run it locally. I ended up using the following code instead to read in the xyz file:

cc.xyz_functions.read_xyz('some.xyz')
mcocdawc commented 7 years ago

Thank you very much. This is a bug in the webpage. cc.xyz_functions.read_xyz('some.xyz') is the correct way to go if you installed via pip. At the moment I try to change the IO operations to a single read function. So you will be able to write: cc.read(...type='xyz'). Somehow the tutorial of the current master branch replaced the tutorial of the v1.2.0 branch. (And v1.2.0 is the version you get, if you install via pip)

sgill2 commented 7 years ago

Thanks! I'm working on some things that involves looking at internal coordinates, and I'm finding your package to be very helpful.

mcocdawc commented 7 years ago

Great to know, you are welcome! I plan to continue working on the module in April so if you are missing functionality just write an Issue.

mcocdawc commented 7 years ago

All tutorial links point to the correct URL now