FileNotFoundError: [Errno 2] No such file or directory: 'network'

[KP-303]

When trying to featurise a MOF I get this error:

FileNotFoundError: [Errno 2] No such file or directory: 'network'

Running on a Mac M1 Pro with Ventura 13.3.1 and Python 3.10.8.

I installed Mofdescribe by cloning from github and doing pip install -e .

I'm trying to get the pore diameters descriptors. Code looks like this:

'''
from mofdscribe.featurizers.pore.geometric_properties import PoreDiameters
parser = CifParser('test.cif')
mof = parser.get_structures()[0]
featuriser=PoreDiameters()
features=featuriser.featurize(mof)
'''

Full error message:

Traceback (most recent call last):

File "...", line 87,
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 196, in _featurize
result = run_zeopp(s, ["-res"], _parse_res_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 503, in run
with Popen(*popenargs, **kwargs) as process:

File ".../lib/python3.10/subprocess.py", line 971, in init
self._execute_child(args, executable, preexec_fn, close_fds,

File ".../lib/python3.10/subprocess.py", line 1847, in _execute_child
raise child_exception_type(errno_num, err_msg, err_filename)

FileNotFoundError: [Errno 2] No such file or directory: 'network'

Thanks

[kjappelbaum]

Hi 👋🏽

Thanks for trying mofdscribe.

You ran into a missing dependency, probably because you installed via pip, which does not install all dependencies by default.
In this case, you miss zeo++, which you can install via conda install zeopp-lsmo from conda-forge. We specifically made a port to also make this one work for m1 macs.

All the best,
Kevin

[KP-303]

Thanks that works now. By the way, I installed via cloning because when I install via conda and try and run the code it says moleculetda is not found, and I am having trouble installing moleculetda. I can raise this as a separate issue if you want.

[kjappelbaum]

So moleculetda worked neither via PyPi nor conda?