Thorium (maybe other actinides) not supported

QChASM / SEQCROW

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

GNU General Public License v3.0

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Thorium (maybe other actinides) not supported #4

Closed LaTruelle closed 2 years ago

LaTruelle commented 2 years ago

Describe the bug I cannot open a file containing a thorium atom.

To Reproduce Open any Gaussian calculation with Th in it

Expected behavior It should open!

Screenshots

It seems to be AaronTools based.

ajs99778 commented 2 years ago

The version on the dev branch should be able to open these files: https://github.com/QChASM/SEQCROW/tree/dev

there's installation instructions if you scroll down to the readme. I'll make a few more changes before updating the toolshed version.

LaTruelle commented 2 years ago

Indeed, it works, thanks! I still get the error about the Radii from AaronTools, but I can at least open the files and plot orbitals.

Feel free to ask me for further testing if required!