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Merged
merged 4 commits into from
Apr 13, 2025
Merged

Don't download MBD in CI #135

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don't download MBD in CI
orionarcher Apr 13, 2025
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lint
orionarcher Apr 13, 2025
c62286b
rattle atoms
orionarcher Apr 13, 2025
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orionarcher Apr 13, 2025
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25 changes: 19 additions & 6 deletions examples/scripts/5_Workflow/5.3_Hot_Swap_WBM.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,9 +10,9 @@
import os
import time

import numpy as np
import torch
from mace.calculators.foundations_models import mace_mp
from matbench_discovery.data import DataFiles, ase_atoms_from_zip

import torch_sim as ts

Expand Down Expand Up @@ -40,11 +40,24 @@
max_atoms_in_batch = 50 if os.getenv("CI") else 8_000

# --- Data Loading ---
n_structures_to_relax = 2 if os.getenv("CI") else 100
print(f"Loading {n_structures_to_relax:,} structures...")
ase_atoms_list = ase_atoms_from_zip(
DataFiles.wbm_initial_atoms.path, limit=n_structures_to_relax
)
if not os.getenv("CI"):
n_structures_to_relax = 100
print(f"Loading {n_structures_to_relax:,} structures...")
from matbench_discovery.data import DataFiles, ase_atoms_from_zip

ase_atoms_list = ase_atoms_from_zip(
DataFiles.wbm_initial_atoms.path, limit=n_structures_to_relax
)
else:
n_structures_to_relax = 2
print(f"Loading {n_structures_to_relax:,} structures...")
from ase.build import bulk

al_atoms = bulk("Al", "hcp", a=4.05)
al_atoms.positions += 0.1 * np.random.randn(*al_atoms.positions.shape) # noqa: NPY002
fe_atoms = bulk("Fe", "bcc", a=2.86).repeat((2, 2, 2))
fe_atoms.positions += 0.1 * np.random.randn(*fe_atoms.positions.shape) # noqa: NPY002
ase_atoms_list = [al_atoms, fe_atoms]

# --- Optimization Setup ---
# Statistics tracking
Expand Down