How do I change probe radius for sa?

[KP-303]

I am trying to calculate surface areas for 1.525 probe radius (CO2). Running on a Mac M1 Pro with Ventura 13.3.1 and Python 3.10.8. My relevant code is this:

'''
featuriser=SurfaceArea(probe_radius=1.525)
features=featuriser.featurize(mof)
'''

And I get the following error:

File line 89
features=featuriser.featurize(mof)

File ".../mofdscribe/src/mofdscribe/featurizers/base.py", line 107, in featurize
return self._featurize(structure)

File ".../mofdscribe/src/mofdscribe/featurizers/pore/geometric_properties.py", line 290, in _featurize
results = run_zeopp(s, command, _parse_sa_zeopp, self.ha)

File ".../mofdscribe/src/mofdscribe/featurizers/pore/geometric_properties.py", line 72, in run_zeopp
_ = subprocess.run( # nosec

File ".../lib/python3.10/subprocess.py", line 526, in run
raise CalledProcessError(retcode, process.args,

subprocess.CalledProcessError: Command '['network', '-ha', '-sa', '1.525', '1.525', '100',
'.../tmpzr78m3b6/result.res',

'.../tmpzr78m3b6/structure.cif']' died with <Signals.SIGABRT: 6>.

When I don't try and specify a probe size it work.

Thanks

[kjappelbaum]

Hi @KP-303,

was briefly away from keyboard as I had my Ph.D. defense yesterday. I'll come back to this issue and the one you raised on the tda repository as soon as possible.

All the best,
Kevin

[KP-303]

No problem, I hope your defence went well! I did some investigation and I ran the command to zeopp-lsmo directly myself, with a pore radius and probe radius of 1.525, and I got the same error.