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Add PYSCF-AD backend to environment.yml #107

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merged 4 commits into from
Dec 20, 2024
Merged

Add PYSCF-AD backend to environment.yml #107

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615cfb0
Set pyscf-ad backend to torch
HannaTuerk Dec 19, 2024
2aaf615
Set pyscf-ad backend to torch in environment.yml
HannaTuerk Dec 19, 2024
226d678
restore original periodic-ham, no os.environ set here
HannaTuerk Dec 19, 2024
192167e
Changed setting of PYSCFAD-BACKEND to in python file with #noqa
HannaTuerk Dec 20, 2024
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12 changes: 9 additions & 3 deletions examples/periodic-hamiltonian/periodic-hamiltonian.py
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Original file line number Diff line number Diff line change
Expand Up @@ -25,14 +25,20 @@
import requests
import torch
from matplotlib.animation import FuncAnimation
from mlelec.data.derived_properties import compute_eigenvalues
from mlelec.data.mldataset import MLDataset
from mlelec.data.qmdataset import QMDataset
from mlelec.models.equivariant_lightning import LitEquivariantModel, MSELoss
from mlelec.utils.pbc_utils import blocks_to_matrix
from mlelec.utils.plot_utils import plot_bands_frame


os.environ["PYSCFAD_BACKEND"] = "torch"
from mlelec.data.derived_properties import compute_eigenvalues # noqa: E402
from mlelec.data.mldataset import MLDataset # noqa: E402
from mlelec.models.equivariant_lightning import ( # noqa: E402
LitEquivariantModel,
MSELoss,
)


warnings.filterwarnings("ignore")
torch.set_default_dtype(torch.float64)

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