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Fix test_relax_chgnet #3417

Merged
merged 9 commits into from
Oct 24, 2023
Merged

Fix test_relax_chgnet #3417

merged 9 commits into from
Oct 24, 2023

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@janosh janosh commented Oct 23, 2023

8ab2261 fix doc string indentations
b6fd1c0 fix variable names shadowing python builtins
72326ae del parens around doc string return type
9a69637 fix docs/fetch_pmg_contributors.py numpy import broken due to secrets.py shadowing randints.secrets
76461a1 add TestPeriodicSite.test_str()
411d62e fix test_relax_chgnet

@janosh janosh added tests Issues with or changes to the pymatgen test suite fix Bug fix PRs docs Documentation, examples, user guides ml Machine learning labels Oct 23, 2023
@janosh janosh force-pushed the fix-test-relax-chgnet branch from 411d62e to 857bb57 Compare October 23, 2023 22:56
@janosh janosh enabled auto-merge (squash) October 23, 2023 22:57
fix assert np.linalg.norm(preds["forces"]) == approx(1.119554e-5, rel=1e-3)
assert 1.3530994e-05 == 1.119554e-05 ± 1.1e-08
@janosh janosh disabled auto-merge October 24, 2023 02:29
@janosh janosh merged commit 0ce5091 into master Oct 24, 2023
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@janosh janosh deleted the fix-test-relax-chgnet branch October 24, 2023 02:29
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