A python library for calculating materials properties from the PES
Home Page: https://materialsvirtuallab.github.io/matcalc/
License: BSD 3-Clause "New" or "Revised" License
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To implement calculators for elastic properties in matcalc. Ideally, we need the following:
To implement phonon properties in matcalc.
Line 24 in 3d90071
Shouldn't you be able to input a list of normal/shear strain magnitudes? This is standard in elastic constant calculations, and it is also the default in the pymatgen class used to generate the deformations (see https://github.com/materialsproject/pymatgen/blob/bc5edc5960506f28530739f268fdf31752de2bea/pymatgen/analysis/elasticity/strain.py#L117C20-L117C20)
Using "mace" as calculator with dispersion=True results in
)
cell: Optional[Tensor] = torch.tensor(
Traceback (most recent call last):
File "/work4/scd/scarf562/ml/LiFePO4/./LiFePO4-NEB.py", line 89, in <module>
NEBcalc = NEBCalc.from_end_images(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/neb.py", line 110, in from_end_images
return cls(images=images, calculator=calculator, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/neb.py", line 65, in __init__
atoms.calc = get_universal_calculator(self.calculator)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/util.py", line 40, in get_universal_calculator
if name.lower().startswith("m3gnet"):
^^^^^^^^^^
AttributeError: 'SumCalculator' object has no attribute 'lower'calculator_mace = get_universal_calculator("mace", model="large", default_dtype="float64", dispersion=True)Traceback (most recent call last):
File "/work4/scd/scarf562/ml/LiFePO4/./LiFePO4-NEB.py", line 89, in <module>
NEBcalc = NEBCalc.from_end_images(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/neb.py", line 110, in from_end_images
return cls(images=images, calculator=calculator, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/neb.py", line 65, in __init__
atoms.calc = get_universal_calculator(self.calculator)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/work4/scd/scarf562/micromamba/micromamba/envs/mace/lib/python3.11/site-packages/matcalc/util.py", line 40, in get_universal_calculator
if name.lower().startswith("m3gnet"):
^^^^^^^^^^
AttributeError: 'SumCalculator' object has no attribute 'lower'
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