Hi @afekete,
Firstly, thanks very much for getting the notebook working as a tutorial.
This MR is meant to be very small and includes the following changes to the notebook:
Unfortunately the last change causes the pipeline to fail. I'm not sure how tricky this is to fix?
Thanks for any help.
James Darby (7a208ffd) at 20 Mar 15:03
added references and reworded introduction
James Darby (12bdc3ff) at 20 Mar 14:52
Revert "added references and reworded introduction"
James Darby (6b6126de) at 20 Mar 14:49
added references and reworded introduction
Thanks very much for looking into this. Keeping the dependencies of different plugins separate from each other sounds very promising.
Thanks would be great if you can check if it works for rest of nomad
ahh sorry my misunderstanding! So I've tried updating ase for my local nomad and can confirm it works fine as far as I can see, computing the descriptors certainly works as expected
Hi @ladinesa any updates on this?
It was first implemented in version 3.22.0, the current version is 3.22.1
So this is in the setup.py of quippy-ase
install_requires=['numpy>=1.13', 'f90wrap>=0.2.6', 'ase>=3.17.0'],
Mmm I don't understand this. If I run
pip install ase
pip install quippy-ase
in a fresh venv I don't get an issue. How is this possible?
Output of pip list | grep ase
is
ase 3.22.1
quippy-ase 0.9.14
ok, i will try this. not sure though about ase conflicts.
Can see this might be an issue but mace-torch requires ase.stress
which isn't in 3.19.13
It seems you also have to adjust quippy-ase.
I have quippy-ase==0.9.14
,
If I add
'torch==2.0.1',
'torchvision==0.15.2',
'torchaudio==2.0.2',
'mace-torch>=0.3.4',
to pyproject.toml and change the ase version to 'ase~=3.22.1'
then everything installs fine (I can import mace etc.) for me on macOS Monterey. Is this what you're looking for?
Thanks for this and yes I can looking into adding the dependencies needed for mace
Ahh sorry and ok, I won't change anything!
Just tried to update it but fear I changed something just after your new commits
Move atomic descriptors normalizer to plugin
I think renaming normaliser-plugin-soap to nomad-normaliser-plugin-atomic-descriptors is a good idea. I called it SOAP previously because we were only computing SOAP descriptors but now with SOAP and MACE I think it's too confusing
@ladinesa Thanks for this and yes please feel free to edit this directly. I've just added you to my fork as a developer so hopefully that's enough.
I haven't seen a memory issue in any of my tests so would be interested to see the error message if you have it to hand?