Comments (12)
You are completely right. This should be much better handled.
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We definitly should add an assert including other extensions. What other extensions can it support?
from mace.
Tens of them, but not all support quantities such as energies/forces/etc. And anyway, why an assert? Why not let it raise an exception if it can't handle it?
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https://wiki.fysik.dtu.dk/ase/ase/io/io.html
from mace.
I am fine with removing the asserts. @davkovacs What do you think?
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I can fix this.
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from mace.
I will close this when you say the fix is okay.
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I put in some comments on the commit, but there's no corresponding PR yet.
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Can I close this issue?
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Fine by me, yes.
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Closing, looks fine.
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Related Issues (20)
- MACE minimal NaCl example on pretrained Materials Project not working HOT 7
- units in dataset of liquid water example HOT 1
- Cannot allocate memory while using eval_config.py HOT 2
- argparse should report defaults when using --help
- foundations branch run_train.py fails with a foundation_model that is float64 HOT 3
- `mace.calculators.foundations_models` should really be named `.foundation_models`
- MACE LAMMPS in plugin mode HOT 3
- logical error in isolated atom identification HOT 1
- MACE-LAMMPS meta issue HOT 1
- Train/Val MAE for MACE on MPTraj HOT 1
- cuda device with a number ignored HOT 1
- Poor energy & force metrics on paper's datasets (carbon nanotube, buckyball catcher) HOT 2
- Can we use pretrain model (mace_mp) and retrain with our configurations? HOT 2
- Multi-GPU evaluation for optimisation of a full protein structure HOT 1
- checkpoint file not read in foundation branch. HOT 7
- Error while using foundation branch HOT 8
- Update install instructions for conda-forge HOT 5
- loss function evaluated as zero. HOT 2
- Setting `dispersion=True` in the MACE-MP-0 foundation model omits data from `calc.results` HOT 1
- LAMMPS-MACE with Kokkos: Illegal memory access encountered with trained MACE but works with MP-MACE-0 HOT 51
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